Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 8Reference: 4Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20491
- Core Entity Id
- 25958
- Source Entity Count
- 1
- Preferred Name
- Lpg
- Name En
- Pubchem Id
- 5950
- Smiles Canonical
- C(C(=O)O)N
- Molecular Formula
- C2H5NO2
- Molecular Weight
- 167.1640
- Inchikey
- DHMQDGOQFOQNFH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
- Isomeric Smiles
- C(C(=O)O)N
- Cas Id
- Ob Score
- 48.7370
- Mol Logp
- -0.5818
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3810
- Polar Surface Area
- 63.3200
- Molecular Volume
- 58.3000
- Alogp
- -3.6450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gly
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aminoacetic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aminoacetic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
GLY
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gly
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gly
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gly
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glycin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glycin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glycine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glycine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glycine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glycine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glycine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-Alpha-Alanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lpg
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lpg
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lpg
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-thirteen(carbon)alkyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-thirteen(carbon)alkyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
glycin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
l-alpha-alanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
半夏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
坦吉尔鸢尾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN XIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DAN JI ER YUAN WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ternate Pinellia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tingit Iris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-Aminopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-Aminopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-ammoniopropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-ammoniopropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-ammoniopropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-azaniumylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-azaniumylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-azaniumylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Aminopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Aminopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
122-87-2
Role
alias
Source
HERB_v2
Preferred
No
Name
122-87-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
15527_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
17829-66-2
Role
alias
Source
TCMBank
Preferred
No
Name
18875-37-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
18875-37-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminoacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Aminoacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminoacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminopropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminopropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[[(2S)-2-[[(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]propanoyl]amino]acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-aminoethanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
25718-94-9
Role
alias
Source
TCMBank
Preferred
No
Name
32817-15-5
Role
alias
Source
TCMBank
Preferred
No
Name
33226_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
33242-26-1
Role
alias
Source
TCMBank
Preferred
No
Name
3f48
Role
alias
Source
HERB_v2
Preferred
No
Name
3f48
Role
alias
Source
itcmdb_public
Preferred
No
Name
3f48
Role
alias
Source
TCMBank
Preferred
No
Name
3ip5
Role
alias
Source
HERB_v2
Preferred
No
Name
3ip5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3ip5
Role
alias
Source
TCMBank
Preferred
No
Name
410225_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
50046_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
52955-63-2
Role
alias
Source
TCMBank
Preferred
No
Name
56-40-6
Role
alias
Source
TCMBank
Preferred
No
Name
56-40-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
56-40-6
Role
alias
Source
HERB_v2
Preferred
No
Name
56-41-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
56-41-7
Role
alias
Source
HERB_v2
Preferred
No
Name
57678-19-0
Role
alias
Source
TCMBank
Preferred
No
Name
63183-41-5
Role
alias
Source
TCMBank
Preferred
No
Name
7490-95-1
Role
alias
Source
TCMBank
Preferred
No
Name
87867-94-5
Role
alias
Source
TCMBank
Preferred
No
Name
AB-131/40217813
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OIZQD
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-04085
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS071643
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, amino-
Role
alias
Source
TCMBank
Preferred
No
Name
Acide aminoacetique [INN-French]
Role
alias
Source
TCMBank
Preferred
No
Name
Acido aminoacetico [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Acidum aminoaceticum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Aciport
Role
alias
Source
TCMBank
Preferred
No
Name
Aminoazijnzuur
Role
alias
Source
TCMBank
Preferred
No
Name
Aminoessigsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Aminoethanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aminoethanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Aminoethanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Amitone
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001222
Role
alias
Source
TCMBank
Preferred
No
Name
Biomol-NT_000195
Role
alias
Source
TCMBank
Preferred
No
Name
C00037
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5915
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15428
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:57972
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:57972
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:57972
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL451140
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-12185
Role
alias
Source
TCMBank
Preferred
No
Name
D00011
Role
alias
Source
TCMBank
Preferred
No
Name
D09ADQ
Role
alias
Source
TCMBank
Preferred
No
Name
D0X1RG
Role
alias
Source
TCMBank
Preferred
No
Name
DAL
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-272-2
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3287
Role
alias
Source
TCMBank
Preferred
No
Name
G0398_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G3649_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G5417_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G5523_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G7126_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G7403_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G8790_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G8898_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
GLY
Role
alias
Source
TCMBank
Preferred
No
Name
GLY (IUPAC abbrev)
Role
alias
Source
TCMBank
Preferred
No
Name
Glicina [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Glicoamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glicoamin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glicoamin
Role
alias
Source
TCMBank
Preferred
No
Name
Glycine (JP15/USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Glycine [INN]
Role
alias
Source
TCMBank
Preferred
No
Name
Glycine iron sulphate (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
Glycine, N-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycine, N-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycine, homopolymer (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Glycine, non-medical
Role
alias
Source
TCMBank
Preferred
No
Name
Glycine-2-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Glycine-UL-14C hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
Glycine-carboxy-14C hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
Glycinum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Glycocoll
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycocoll
Role
alias
Source
TCMBank
Preferred
No
Name
Glycocoll
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycolixir
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycolixir
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycolixir
Role
alias
Source
TCMBank
Preferred
No
Name
Glycosthene
Role
alias
Source
TCMBank
Preferred
No
Name
Glycosthene
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycosthene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glykokoll
Role
alias
Source
TCMBank
Preferred
No
Name
Glyzin
Role
alias
Source
TCMBank
Preferred
No
Name
Gyn-Hydralin
Role
alias
Source
TCMBank
Preferred
No
Name
H-Ala-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-Ala-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-Gly-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-Gly-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H2N-CH2-COOH
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 495
Role
alias
Source
TCMBank
Preferred
No
Name
Hampshire glycine
Role
alias
Source
TCMBank
Preferred
No
Name
Hgly
Role
alias
Source
TCMBank
Preferred
No
Name
Iconyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Iconyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5
Role
alias
Source
TCMBank
Preferred
No
Name
L-2-Aminopropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-2-Aminopropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Glycine
Role
alias
Source
TCMBank
Preferred
No
Name
L-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-alanine zwitterion
Role
alias
Source
HERB_v2
Preferred
No
Name
L-alanine zwitterion
Role
alias
Source
TCMBank
Preferred
No
Name
L-alanine zwitterion
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-alpha-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-alpha-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-218
Role
alias
Source
TCMBank
Preferred
No
Name
Leimzucker
Role
alias
Source
TCMBank
Preferred
No
Name
Monazol
Role
alias
Source
HERB_v2
Preferred
No
Name
Monazol
Role
alias
Source
itcmdb_public
Preferred
No
Name
N'-[N-(2a,3b-Dihydroxy-12-oleanen-28-oyl)-L-alanyl]-glycine
Role
alias
Source
TCMBank
Preferred
No
Name
N-(4-Hydroxyphenyl)glycine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(4-Hydroxyphenyl)glycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(p-Hydroxyphenyl)glycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(p-Hydroxyphenyl)glycine
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00024503-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024503-02
Role
alias
Source
TCMBank
Preferred
No
Name
NChemBio.2007.13-comp1
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 25936
Role
alias
Source
TCMBank
Preferred
No
Name
P8791_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Padil
Role
alias
Source
TCMBank
Preferred
No
Name
Photoglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
Photoglycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Polyglycine II
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213923
Role
alias
Source
TCMBank
Preferred
No
Name
Sucre de gelatine
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-0219
Role
alias
Source
TCMBank
Preferred
No
Name
W328707_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: Z1VQ
Role
alias
Source
TCMBank
Preferred
No
Name
[14C]-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
[3H]alanine
Role
alias
Source
TCMBank
Preferred
No
Name
alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
aminoacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
aminoacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
aminoacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
carbonocyanidic acid
Role
alias
Source
TCMBank
Preferred
No
Name
glycine
Role
alias
Source
TCMBank
Preferred
No
Name
glycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
glycine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
p-Hydroxyanilinoacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxyanilinoacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxyphenylglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxyphenylglycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
polyglycine
Role
alias
Source
TCMBank
Preferred
No
Name
L-Alanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
GlyAlanineAminoacetic acidGlycinGlycineL-Alpha-AlanineN-thirteen(carbon)alkyl半夏坦吉尔鸢尾BAN XIADAN JI ER YUAN WEITernate PinelliaTingit Iris(2S)-2-Aminopropanoic acid(2S)-2-ammoniopropanoate(2S)-2-azaniumylpropanoate(S)-2-Aminopropanoic acid(S)-Alanine122-87-215527_RIEDEL17829-66-218875-37-12-Aminoacetic acid2-Aminopropionic acid2-[[(2S)-2-[[(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]propanoyl]amino]acetic acid2-aminoethanoic acid25718-94-932817-15-533226_RIEDEL33242-26-13f483ip5410225_SIAL50046_FLUKA52955-63-256-40-656-41-757678-19-063183-41-57490-95-187867-94-5AB-131/40217813AC1OIZQDAI3-04085AIDS071643Acetic acid, amino-Acide aminoacetique [INN-French]Acido aminoacetico [INN-Spanish]Acidum aminoaceticum [INN-Latin]AciportAminoazijnzuurAminoessigsaeureAminoethanoic acidAmitoneBPBio1_001222Biomol-NT_000195C00037CCRIS 5915CHEBI:15428CHEBI:57972CHEMBL451140CJ-12185D00011D09ADQD0X1RGDALEINECS 200-272-2FEMA No. 3287G0398_SIGMAG3649_SIGMAG5417_SIGMAG5523_SIGMAG7126_SIGMAG7403_SIGMAG8790_SIGMAG8898_SIGMAGLY (IUPAC abbrev)Glicina [INN-Spanish]GlicoaminGlycine (JP15/USP)Glycine [INN]Glycine iron sulphate (1:1)Glycine, N-(4-hydroxyphenyl)-Glycine, homopolymer (VAN)Glycine, non-medicalGlycine-2-3HGlycine-UL-14C hydrochlorideGlycine-carboxy-14C hydrochlorideGlycinum [INN-Latin]GlycocollGlycolixirGlycostheneGlykokollGlyzinGyn-HydralinH-Ala-OHH-Gly-OHH2N-CH2-COOHHSDB 495Hampshire glycineHglyIconylInChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5L-2-Aminopropionic acidL-GlycineL-alanineL-alanine zwitterionLS-218LeimzuckerMonazolN'-[N-(2a,3b-Dihydroxy-12-oleanen-28-oyl)-L-alanyl]-glycineN-(4-Hydroxyphenyl)glycineN-(p-Hydroxyphenyl)glycineNCGC00024503-01NCGC00024503-02NChemBio.2007.13-comp1NSC 25936P8791_SIGMAPadilPhotoglycinePolyglycine IIST5213923Sucre de gelatineTocris-0219W328707_ALDRICHWLN: Z1VQ[14C]-alanine[3H]alaninecarbonocyanidic acidp-Hydroxyanilinoacetic acidp-Hydroxyphenylglycinepolyglycine
Cross References
Trusted external identifiers retained for this final record.
Cas
115967-49-232817-15-5
Hit
C0735
Herb
HBIN015035HBIN015853HBIN028076HBIN028134HBIN028135HBIN032565HBIN032571HBIN033583HBIN037534
Npass
NPC258130NPC76852
Tcmid
24154245332494933592395008328816
Tcmsp
MOL000042MOL000050
Sym Map
SMIT02028SMIT02173SMIT02728SMIT02731SMIT14217SMIT15647
Tcm Id
214613084
Pub Chem
5950602671497311724750
Tcmbank
TCMBANKIN049303TCMBANKIN054021TCMBANKIN057923TCMBANKIN059061TCMBANKIN059065TCMBANKIN054020
Drug Bank
DB00145
Etcm Ingredient
GLYGlycinealanine
Itcmdb Generated
ITX-INGREDIENT-316F5C1B595FITX-INGREDIENT-4594616A251FITX-INGREDIENT-BB54FAF38EDDITX-INGREDIENT-D24540FB64F4ITX-INGREDIENT-E7608B973F1DITX-INGREDIENT-ECC2A75F0A3BITX-INGREDIENT-3931E4B1EA3D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.63023
Jy
2.91668
Bic
0.99999
Cic
0
Phi
1.71533
Sic
0.99999
Log D
-3.629
Sc 0
5
Sc 1
4
Sc 2
4
Type
Blood ingredients,Other ingredients,Metabolic ingredients,QC ingredientsOther ingredients
Alog P
-3.645
Chi 0
4.28445
Chi 1
2.27005
Chi 2
1.80209
In Ch I
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1InChI=1S/C8H9NO3/c10-7-3-1-6(2-4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12)
Mol Wt
167.16475.0670000000000189.09400000000001
Pmi X
6.94076
Energy
1.76
Sc 3 C
1
Sc 3 P
2
Smiles
C(C(=O)O)NCC(C(=O)O)NCC(C(=O)[O-])[NH3+]N([H])([H])C([H])([H])C(=O)O[H]
Zagreb
16
Chi 3 C
0.40824
Chi 3 P
0.81649
Chi V 0
2.63991
Chi V 1
1.18953
Chi V 2
0.59786
Kappa 1
5
Kappa 2
2.25
Kappa 3
4
Mol Log P
-0.5817999999999999-0.9702999999999999-2.6332999999999990.8886999999999996
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
10.46
Chi 3 Ch
0
Dipole X
0.33124
Dipole Y
-0.83765
Dipole Z
0.00037
Iac Mean
1.76096
In Ch Ikey
DHMQDGOQFOQNFH-UHFFFAOYSA-NQNAYBMKLOCPYGJ-REOHCLBHSA-NWRUZLCLJULHLEY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.73748.73713548.7371354887.69287.69200501
Suppress
0
Tcm Name
半夏坦吉尔鸢尾
Admet Bbb
-1.388
Chi V 3 C
0.06454
Chi V 3 P
0.17462
Es Sum D O
9.243
Es Sum T N
0
E Adj Equ
16
E Adj Mag
24
Hba Count
1
Hbd Count
1
Iac Total
17.6096
Jurs Rasa
0.19493
Jurs Rncg
0.36027
Jurs Rncs
19.224
Jurs Rpcg
0.77305
Jurs Rpcs
8.40209
Jurs Rpsa
0.80506
Jurs Sasa
201.96
Jurs Tasa
39.3688
Jurs Tpsa
162.592
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
22.4072
Shadow Xz
17.3718
Shadow Yz
13.227
Shadow Nu
1.98193
Tcm Name2
BAN XIADAN JI ER YUAN WEI
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/2003_3d_all/3486.mol2/TCM_database/2007_3d_all/00833.mol2
Reference
6, 658, 660, 5521658
Chi V 3 Ch
0
Dipole Mag
0.90076
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
7.597
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
4.59
Kappa 2 Am
1.86855
Kappa 3 Am
3.59
Num Hdonors
123
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.968
Es Sum S Ch3
0
Es Sum S Nh2
4.571
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-101.486
Jurs Dpsa 3
52.8568
Jurs Fnsa 1
0.75125
Jurs Fnsa 2
-0.68967
Jurs Fnsa 3
-0.23152
Jurs Fpsa 1
0.24874
Jurs Fpsa 2
0.08752
Jurs Fpsa 3
0.0302
Jurs Pnsa 1
151.723
Jurs Pnsa 2
-139.285
Jurs Pnsa 3
-46.7565
Jurs Ppsa 1
50.2375
Jurs Ppsa 3
6.10026
Jurs Wnsa 1
30.642
Jurs Wnsa 2
-28.1302
Jurs Wnsa 3
-9.44297
Jurs Wpsa 1
10.146
Jurs Wpsa 3
1.23201
Num Pi Bonds
0
Tcm Name En
Ternate PinelliaTingit Iris
Admet Psa 2 D
64.656
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.278
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
-1.167
Admet Ext Ppb
-7.66412
Drug Likeness
0.3810.4210.4510.585
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
23
Num Fragments
1
Num Hydrogens
5
Num Ring Bonds
0
Organic Count
5
Rad Of Gyration
1.1514
Shadow Xyfrac
0.62962
Shadow Xzfrac
0.75816
Shadow Yzfrac
0.73662
Strain Energy
1.84
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
75.032
Molecular Sasa
223.582
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.73883
Shadow Ylength
5.28102
Shadow Zlength
3.40012
Admet Bbb Level
4
Isomeric Smiles
C(C(=O)O)NC1=CC(=CC=C1NCC(=O)O)OC[C@@H](C(=O)O)NC[C@@H](C(=O)[O-])[NH3+]
Molecular Savol
196.014
Molecule Weight
75.0889.11
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.62399
Admet Solubility
1.202
Canonical Smiles
C(C(=O)O)NC1=CC(=CC=C1NCC(=O)O)OCC(C(=O)O)NCC(C(=O)[O-])[NH3+]
Herb Alias Names
glycine56-40-62-Aminoacetic acidGlycocollAminoethanoic acidGlycolixirH-Gly-OHGlicoaminGlycosthene
Minimized Energy
-0.08
Molecular Weight
75.03089.050
Molecular Volume
58.3
Molecular Weight
75.066675.07 g/mol89.09 g/mol
Molecule Formula
C2H5NO2
Num Macro Chains
0
Molecular Formula
C2H5NO2C3H7NO2
Molecular Formula
C2H5NO2C3H7NO2
Molecular Formula
C2H5NO2C3H7NO2C8H9NO3
Num Rotatable Bonds
13
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
131.524
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.383
Admet Ext Hepatotoxic
-5.60723
Admet Unknown Alog P98
0
Molecular Surface Area
90.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
63.32
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.588
Admet Ext Ppb Applicability#Md
9.54668
Fda Maximum Daily Dose (Fdamdd)
0.0090.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.8004
Admet Ext Ppb Applicability#Mdpvalue
0.973764
Molecular Fractional Polar Surface Area
0.697
Admet Ext Hepatotoxic Applicability#Md
4.79209
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.4210.451