Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 7Herb: 5Ingredient: 1Meta-analysis: 3Reference: 2Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27724
- Core Entity Id
- 33998
- Source Entity Count
- 1
- Preferred Name
- Sarcosine
- Name En
- Pubchem Id
- 1088
- Smiles Canonical
- CNCC(=O)O
- Molecular Formula
- C3H7NO2
- Molecular Weight
- 89.0940
- Inchikey
- FSYKKLYZXJSNPZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
- Isomeric Smiles
- CNCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7096
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4700
- Polar Surface Area
- 49.3300
- Molecular Volume
- 74.7700
- Alogp
- -3.4390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N- Methyl Glycine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sarcosine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N- Methyl Glycine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-methyl glycine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-methyl glycine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sarcosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sarcosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sarcosine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sarcosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sarcosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鲤鱼;蘑菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI YU;MO GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Carp;Mushroom
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
107-97-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
107-97-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(methylamino)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(methylamino)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycine, N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycine, N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylaminoacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylaminoacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylglycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
N- methyl glycine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methylaminoacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylaminoacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-methylglycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-methylglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarcosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarcosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarcosinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarcosinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
sarcosine
Role
alias
Source
HERB_v2
Preferred
No
Name
sarcosine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
N- Methyl GlycineN-methyl glycine鲤鱼;蘑菇LI YU;MO GUCarp;Mushroom107-97-12-(methylamino)acetic acidGlycine, N-methyl-Methylaminoacetic acidMethylglycineN-Methylaminoacetic acidN-methylglycineSarcosinSarcosinic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037089HBIN043148
Npass
NPC169186
Tcmid
1934535135
Sym Map
SMIT25576SMIT26661
Pub Chem
1088
Tcmbank
TCMBANKIN057176TCMBANKIN061382
Etcm Ingredient
Sarcosine
Itcmdb Generated
ITX-INGREDIENT-0F13FC61C75FITX-INGREDIENT-19E6D164CA28ITX-INGREDIENT-DDCCEB0B3B5DITX-INGREDIENT-DFBE1DF204DA
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
2.62408
Jy
2.89616
Bic
1
Cic
-0.00001
Phi
2.61599
Sic
1
Log D
-3.391
Sc 0
6
Sc 1
5
Sc 2
5
Type
Other ingredients
Alog P
-3.439
Chi 0
4.99156
Chi 1
2.77005
Chi 2
2.18252
In Ch I
InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
Mol Wt
89.09399999999998
Pmi X
7.061
Energy
1.89
Sc 3 C
1
Sc 3 P
3
Smiles
C([H])([H])([H])N([H])C([H])([H])C(=O)O[H]CNCC(=O)O
Zagreb
20
Chi 3 C
0.40824
Chi 3 P
0.86602
Chi V 0
3.56256
Chi V 1
1.63483
Chi V 2
0.92406
Kappa 1
6
Kappa 2
3.2
Kappa 3
5.33333
Mol Log P
-0.7096000000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
15.357
Chi 3 Ch
0
Dipole X
0.39866
Dipole Y
-0.81785
Dipole Z
-0.00024
Iac Mean
1.66918
In Ch Ikey
FSYKKLYZXJSNPZ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
鲤鱼;蘑菇
Admet Bbb
-1.187
Chi V 3 C
0.06454
Chi V 3 P
0.328
Es Sum D O
9.536
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
1
Hbd Count
1
Iac Total
21.6993
Jurs Rasa
0.43871
Jurs Rncg
0.35834
Jurs Rncs
19.1207
Jurs Rpcg
0.76825
Jurs Rpcs
8.34996
Jurs Rpsa
0.56128
Jurs Sasa
231.225
Jurs Tasa
101.441
Jurs Tpsa
129.784
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
27.266
Shadow Xz
21.5488
Shadow Yz
12.6282
Shadow Nu
2.37566
Tcm Name2
LI YU;MO GU
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/7519.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.90984
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
7.85
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.59
Kappa 2 Am
2.80786
Kappa 3 Am
4.9761
Num Hdonors
2
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
-0.822
Es Sum S Ch3
1.591
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.467
Es Sum Sss N
0
Jurs Dpsa 1
-150.072
Jurs Dpsa 3
42.5102
Jurs Fnsa 1
0.82451
Jurs Fnsa 2
-0.761
Jurs Fnsa 3
-0.16051
Jurs Fpsa 1
0.17548
Jurs Fpsa 2
0.06218
Jurs Fpsa 3
0.02334
Jurs Pnsa 1
190.649
Jurs Pnsa 2
-175.962
Jurs Pnsa 3
-37.1119
Jurs Ppsa 1
40.5764
Jurs Ppsa 3
5.39824
Jurs Wnsa 1
44.0827
Jurs Wnsa 2
-40.6869
Jurs Wnsa 3
-8.58121
Jurs Wpsa 1
9.38227
Jurs Wpsa 3
1.2482
Num Pi Bonds
0
Tcm Name En
Carp;Mushroom
Admet Psa 2 D
50.926
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
0.041
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
-0.735
Admet Ext Ppb
-7.00254
Drug Likeness
0.47
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
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.87825
Shadow Xyfrac
0.66416
Shadow Xzfrac
0.78455
Shadow Yzfrac
0.73076
Strain Energy
2.09
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
89.0477
Molecular Sasa
250.503
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.0778
Shadow Ylength
5.08219
Shadow Zlength
3.40022
Admet Bbb Level
3
Isomeric Smiles
CNCC(=O)O
Molecular Savol
218.733
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.42027
Admet Solubility
0.88
Canonical Smiles
CNCC(=O)O
Herb Alias Names
sarcosine107-97-1N-methylglycineSarcosinic acid2-(methylamino)acetic acidMethylglycineGlycine, N-methyl-N-Methylaminoacetic acidSarcosinMethylaminoacetic acid
Minimized Energy
-0.2
Molecular Weight
89.050
Molecular Volume
74.77
Molecular Weight
89.09 g/mol89.0932
Num Macro Chains
0
Molecular Formula
C3H7NO2
Molecular Formula
C3H7NO2
Molecular Formula
C3H7NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
94.0794
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.111
Admet Ext Hepatotoxic
-4.26825
Admet Unknown Alog P98
0
Molecular Surface Area
111.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
49.33
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.375
Admet Ext Ppb Applicability#Md
9.47909
Fda Maximum Daily Dose (Fdamdd)
0.049
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5199
Admet Ext Ppb Applicability#Mdpvalue
0.979054
Molecular Fractional Polar Surface Area
0.444
Admet Ext Hepatotoxic Applicability#Md
4.68477
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000007
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.470