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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2673
- Core Entity Id
- 6160
- Source Entity Count
- 1
- Preferred Name
- (2s)-2,3-dihydroxypropanoic acid
- Name En
- (2S)-2,3-Dihydroxypropanoic acid
- Pubchem Id
- 6326776
- Smiles Canonical
- C(C(C(=O)O)O)O
- Molecular Formula
- C3H6O4
- Molecular Weight
- 106.0770
- Inchikey
- RBNPOMFGQQGHHO-REOHCLBHSA-N
- Inchi
- InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1
- Isomeric Smiles
- C([C@@H](C(=O)O)O)O
- Cas Id
- 473-81-4
- Ob Score
- 54.2250
- Mol Logp
- -1.5758
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3970
- Polar Surface Area
- 77.7600
- Molecular Volume
- 80.6000
- Alogp
- -1.2810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-2,3-Dihydroxypropanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2,3-Dihydroxypropanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2,3-dihydroxypropanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-2,3-dihydroxypropanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-2,3-dihydroxypropanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(S)-2,3-Dihydroxypropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2,3-Dihydroxypropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Glyceric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Glyceric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
28305-26-2
Role
alias
Source
HERB_v2
Preferred
No
Name
28305-26-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5O316U8TKI
Role
alias
Source
HERB_v2
Preferred
No
Name
5O316U8TKI
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glyceric acid, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glyceric acid, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glyceric acid, l(+) form
Role
alias
Source
HERB_v2
Preferred
No
Name
Glyceric acid, l(+) form
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glyceric acid, l-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glyceric acid, l-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Glyceric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Glyceric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-glycerate
Role
alias
Source
HERB_v2
Preferred
No
Name
L-glycerate
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glyceric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-glyceric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
d-glyceric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2,3-DIHYDROXYPROPANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2,3-dihydroxypropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
19D9ZZX4MH
Role
alias
Source
itcmdb_public
Preferred
No
Name
6000-40-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glyceric acid, (2R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glyceric acid, D(-)-form
Role
alias
Source
HERB_v2
Preferred
No
Name
Glyceric acid, D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glyceronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
d-glycericacid
Role
alias
Source
TCMBank
Preferred
No
Name
glycerate
Role
alias
Source
HERB_v2
Preferred
No
Name
异株荨麻; 蚕豆叶; 葡萄藤叶; 蚕豆; 蚕豆荚壳; 蚕豆茎; 葡萄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI ZHU QIAN MA; CAN DOU YE; CAN DOU; PU TAO TENG YE; CAN DOU; CAN DOU JIA KE; PU(2) TAO; CAN DOU JING; PU TAO II
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dioecious NettIe; Broadbean Leaf; European Grape Stem and Leaf; Broadbean; Broadbean Pericarp; Broadbean Stem; European Grape
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-2,3-Dihydroxypropanoic acid(S)-Glyceric acid28305-26-25O316U8TKIGlyceric acid, (2S)-Glyceric acid, l(+) formGlyceric acid, l-L-Glyceric acidL-glycerateD-Glyceric acid(2R)-2,3-DIHYDROXYPROPANOIC ACID(R)-2,3-dihydroxypropanoic acid19D9ZZX4MH6000-40-4Glyceric acid, (2R)-Glyceric acid, D(-)-formGlyceric acid, D-Glyceronic acidd-glycericacidglycerate异株荨麻; 蚕豆叶; 葡萄藤叶; 蚕豆; 蚕豆荚壳; 蚕豆茎; 葡萄YI ZHU QIAN MA; CAN DOU YE; CAN DOU; PU TAO TENG YE; CAN DOU; CAN DOU JIA KE; PU(2) TAO; CAN DOU JING; PU TAO IIDioecious NettIe; Broadbean Leaf; European Grape Stem and Leaf; Broadbean; Broadbean Pericarp; Broadbean Stem; European Grape
Cross References
Trusted external identifiers retained for this final record.
Cas
473-81-4
Herb
HBIN006580HBIN023531
Npass
NPC88579NPC216980
Tcmid
256518805
Tcmsp
MOL009719
Sym Map
SMIT10808
Pub Chem
6326776439194
Tcmbank
TCMBANKIN032254TCMBANKIN002730TCMBANKIN055990
Etcm Ingredient
D-Glyceric acid
Itcmdb Generated
ITX-INGREDIENT-6258974879EFITX-INGREDIENT-B4256C68FA2C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
3.09088
Jy
3.42577
Bic
1
Cic
-0.00001
Phi
2.50597
Sic
1
Log D
-2.753
Sc 0
7
Sc 1
6
Sc 2
7
Type
Other ingredients
Alog P
-1.281
Chi 0
5.8618
Chi 1
3.18073
Chi 2
2.62954
In Ch I
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1
Mol Wt
106.077
Pmi X
15.4831
Cas Id
473-81-4
Energy
4
Sc 3 C
2
Sc 3 P
6
Smiles
C(C(C(=O)O)O)O
Zagreb
26
Chi 3 C
0.56903
Chi 3 P
1.78202
Chi V 0
3.53434
Chi V 1
1.69908
Chi V 2
1.0366
Kappa 1
7
Kappa 2
3.06122
Kappa 3
2.66666
Mol Log P
-1.5758
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
20.383
Chi 3 Ch
0
Dipole X
1.28347
Dipole Y
-1.57036
Dipole Z
0.90055
Iac Mean
1.52623
In Ch Ikey
RBNPOMFGQQGHHO-REOHCLBHSA-N
Is Chiral
0
Ob Score
54.22554.2250548554.225055
Suppress
0
Tcm Name
异株荨麻; 蚕豆叶; 葡萄藤叶; 蚕豆; 蚕豆荚壳; 蚕豆茎; 葡萄
Chi V 3 C
0.14399
Chi V 3 P
0.45799
Es Sum D O
9.52
Es Sum T N
0
E Adj Equ
34.7068
E Adj Mag
53.303
Hba Count
1
Hbd Count
2
Iac Total
19.841
Jurs Rasa
0.18525
Jurs Rncg
0.28764
Jurs Rncs
14.6085
Jurs Rpcg
0.54587
Jurs Rpcs
4.3508
Jurs Rpsa
0.81474
Jurs Sasa
235.978
Jurs Tasa
43.7162
Jurs Tpsa
192.262
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
29.7146
Shadow Xz
22.0281
Shadow Yz
16.282
Shadow Nu
2.03831
Tcm Name2
YI ZHU QIAN MA; CAN DOU YE; CAN DOU; PU TAO TENG YE; CAN DOU; CAN DOU JIA KE; PU(2) TAO; CAN DOU JING; PU TAO II
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/3479.mol2
Reference
6658660
Chi V 3 Ch
0
Dipole Mag
2.21908
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
23.731
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.55
Kappa 2 Am
2.67813
Kappa 3 Am
2.27072
Num Hdonors
3
Num Chains
3
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
-1.401
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-132.605
Jurs Dpsa 3
70.1194
Jurs Fnsa 1
0.78096
Jurs Fnsa 2
-1.06725
Jurs Fnsa 3
-0.26808
Jurs Fpsa 1
0.21903
Jurs Fpsa 2
0.11621
Jurs Fpsa 3
0.02907
Jurs Pnsa 1
184.291
Jurs Pnsa 2
-251.846
Jurs Pnsa 3
-63.2591
Jurs Ppsa 1
51.6866
Jurs Ppsa 3
6.86031
Jurs Wnsa 1
43.4887
Jurs Wnsa 2
-59.4301
Jurs Wnsa 3
-14.9278
Jurs Wpsa 1
12.1969
Jurs Wpsa 3
1.61888
Num Pi Bonds
0
Tcm Name En
Dioecious NettIe; Broadbean Leaf; European Grape Stem and Leaf; Broadbean; Broadbean Pericarp; Broadbean Stem; European Grape
Admet Psa 2 D
79.747
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.727
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.626
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
-1.281
Admet Ext Ppb
-7.71947
Drug Likeness
0.397
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
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.5262
Shadow Xyfrac
0.62096
Shadow Xzfrac
0.72
Shadow Yzfrac
0.69354
Strain Energy
2.76
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
106.027
Molecular Sasa
248.464
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.89691
Shadow Ylength
6.05958
Shadow Zlength
3.87424
Admet Bbb Level
4
Isomeric Smiles
C([C@@H](C(=O)O)O)O
Molecular Savol
218.777
Molecule Weight
106.09
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.74609
Admet Solubility
1.858
Canonical Smiles
C(C(C(=O)O)O)O
Herb Alias Names
28305-26-2L-Glyceric acid(S)-Glyceric acidGlyceric acid, l-L-glycerateGlyceric acid, (2S)-(S)-2,3-Dihydroxypropanoic acidGlyceric acid, l(+) form5O316U8TKI
Minimized Energy
1.24
Molecular Weight
106.030
Molecular Volume
80.6
Molecular Weight
106.08
Num Macro Chains
0
Molecular Formula
C3H6O4
Molecular Formula
C3H6O4
Molecular Formula
C3H6O4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.275
Admet Ext Hepatotoxic
-6.12214
Admet Unknown Alog P98
0
Molecular Surface Area
114.17
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
4
Molecular Polar Surface Area
77.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.603
Admet Ext Ppb Applicability#Md
10.9143
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2073
Admet Ext Ppb Applicability#Mdpvalue
0.531587
Molecular Fractional Polar Surface Area
0.681
Admet Ext Hepatotoxic Applicability#Md
6.58725
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000016
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999382
Quantitative Estimate Of Drug Likeness（Qed）
0.351