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Herb: 3Ingredient: 1Target: 6Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2028
- Core Entity Id
- 5443
- Source Entity Count
- 1
- Preferred Name
- 2-hydroxymethylserine
- Name En
- Pubchem Id
- 439893
- Smiles Canonical
- C(C(CO)(C(=O)O)N)O
- Molecular Formula
- C4H9NO4
- Molecular Weight
- 135.1190
- Inchikey
- ZRPDXDBGEYHEBJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)
- Isomeric Smiles
- C(C(CO)(C(=O)O)N)O
- Cas Id
- 17149-11-0
- Ob Score
- 95.6996
- Mol Logp
- -2.2469
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3500
- Polar Surface Area
- 103.7800
- Molecular Volume
- 107.7000
- Alogp
- -4.6260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hydroxymethylserine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(hydroxymethyl)serine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(hydroxymethyl)serine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(hydroxymethyl)serine;2-Hydroxymethylserine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Hydroxymethylserine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Hydroxymethylserine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-hydroxymethylserine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-hydroxymethylserine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Hydroxymethylserine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Hydroxymethylserine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(hydroxymethyl)serine
Role
alias
Source
HERB_v2
Preferred
No
Name
(hydroxymethyl)serine
Role
alias
Source
itcmdb_public
Preferred
No
Name
17149-11-0
Role
alias
Source
HERB_v2
Preferred
No
Name
17149-11-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxymethylserine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxymethylserine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-3-hydroxy-2-(hydroxymethyl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-3-hydroxy-2-(hydroxymethyl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-3-hydroxy-2-(hydroxymethyl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-3-hydroxy-2-methylol-propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
C03059
Role
alias
Source
itcmdb_public
Preferred
No
Name
C03059
Role
alias
Source
TCMBank
Preferred
No
Name
C03059
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28187
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28187
Role
alias
Source
HERB_v2
Preferred
No
Name
OH-CH3-SER
Role
alias
Source
HERB_v2
Preferred
No
Name
OH-CH3-SER
Role
alias
Source
itcmdb_public
Preferred
No
Name
OH-CH3-serine
Role
alias
Source
itcmdb_public
Preferred
No
Name
OH-CH3-serine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-(hydroxymethyl)serine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-(hydroxymethyl)serine
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Hydroxymethylserine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(hydroxymethyl)serine2-(hydroxymethyl)serine;2-HydroxymethylserineAlpha-hydroxymethylserine(hydroxymethyl)serine17149-11-02-amino-3-hydroxy-2-(hydroxymethyl)propanoic acid2-amino-3-hydroxy-2-methylol-propionic acidC03059CHEBI:28187OH-CH3-SEROH-CH3-serinealpha-(hydroxymethyl)serine
Cross References
Trusted external identifiers retained for this final record.
Cas
17149-11-0
Herb
HBIN005815HBIN005816HBIN015557
Tcmid
1052031238
Tcmsp
MOL006762
Sym Map
SMIT08330SMIT15891
Tcm Id
9047
Pub Chem
439893
Tcmbank
TCMBANKIN013290TCMBANKIN057944
Etcm Ingredient
2-Hydroxymethylserinealpha-Hydroxymethylserine
Itcmdb Generated
ITX-INGREDIENT-B55CF3C0A3C4ITX-INGREDIENT-E2B3DB39DCCFITX-INGREDIENT-F2A1348B9CF9
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.50325
Jx
3.83872
Jy
4.17098
Bic
0.78969
Cic
0.66666
Phi
2.72447
Sic
0.78969
Log D
-4.574
Sc 0
9
Sc 1
8
Sc 2
11
Type
Other ingredients
Alog P
-4.626
Chi 0
7.49156
Chi 1
4.06469
Chi 2
3.51583
In Ch I
InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9)
Mol Wt
135.119
Pmi X
39.6607
Cas Id
17149-11-0
Energy
3.57
Sc 3 C
5
Sc 3 P
12
Smiles
C(C(CO)(C(=O)O)N)OO([H])C([H])([H])C(C([H])([H])O[H])(N([H])[H])C(O[H])=O
Zagreb
38
Chi 3 C
1.09126
Chi 3 P
3.0092
Chi V 0
4.74145
Chi V 1
2.30596
Chi V 2
1.77751
Kappa 1
9
Kappa 2
3.23966
Kappa 3
2
Mol Log P
-2.246899999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
22.755
Chi 3 Ch
0
Dipole X
1.54859
Dipole Y
-1.24465
Dipole Z
0.82259
Iac Mean
1.69607
In Ch Ikey
ZRPDXDBGEYHEBJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
95.69957395.7
Suppress
0
Tcm Name
天花粉
Chi V 3 C
0.5191
Chi V 3 P
0.99022
Es Sum D O
10.038
Es Sum T N
0
E Adj Equ
59.4152
E Adj Mag
98.1075
Hba Count
1
Hbd Count
3
Iac Total
30.5293
Jurs Rasa
0.20947
Jurs Rncg
0.23229
Jurs Rncs
9.15944
Jurs Rpcg
0.48981
Jurs Rpcs
2.60266
Jurs Rpsa
0.79052
Jurs Sasa
265.19
Jurs Tasa
55.551
Jurs Tpsa
209.639
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
33.7539
Shadow Xz
26.0343
Shadow Yz
24.7033
Shadow Nu
1.42404
Tcm Name2
TIAN HUA FEN
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/4126.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.15033
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
24.767
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.50999
Kappa 2 Am
2.88135
Kappa 3 Am
1.72104
Num Hdonors
4
Num Chains
4
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
-1.41
Es Sum S Ch3
0
Es Sum S Nh2
4.939
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-143.461
Jurs Dpsa 3
75.4042
Jurs Fnsa 1
0.77048
Jurs Fnsa 2
-1.30605
Jurs Fnsa 3
-0.26336
Jurs Fpsa 1
0.22951
Jurs Fpsa 2
0.1327
Jurs Fpsa 3
0.02098
Jurs Pnsa 1
204.326
Jurs Pnsa 2
-346.351
Jurs Pnsa 3
-69.8405
Jurs Ppsa 1
60.8646
Jurs Ppsa 3
5.56377
Jurs Wnsa 1
54.1852
Jurs Wnsa 2
-91.849
Jurs Wnsa 3
-18.521
Jurs Wpsa 1
16.1407
Jurs Wpsa 3
1.47545
Num Pi Bonds
0
Tcm Name En
Mongolian Snakegourd Root
Admet Psa 2 D
106.287
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
-1.531
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.889
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
4
Admet Alog P98
-2.147
Admet Ext Ppb
-9.93394
Drug Likeness
0.35
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
4
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.53597
Shadow Xyfrac
0.59459
Shadow Xzfrac
0.6108
Shadow Yzfrac
0.61969
Strain Energy
2.99
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
135.053
Molecular Sasa
281.35
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.79081
Shadow Ylength
7.2865
Shadow Zlength
5.4709
Admet Bbb Level
4
Isomeric Smiles
C(C(CO)(C(=O)O)N)O
Molecular Savol
245.479
Molecule Weight
135.14
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.18591
Admet Solubility
1.853
Canonical Smiles
C(C(CO)(C(=O)O)N)O
Herb Alias Names
alpha-(hydroxymethyl)serine2-amino-3-hydroxy-2-(hydroxymethyl)propanoic acid17149-11-0(hydroxymethyl)serinehydroxymethylserineCHEBI:28187C03059OH-CH3-serineOH-CH3-SER
Minimized Energy
0.58
Molecular Weight
135.050
Molecular Volume
107.7
Molecular Weight
135.119135.12
Num Macro Chains
0
Molecular Formula
C4H9NO4
Molecular Formula
C4H9NO4
Molecular Formula
C4H9NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
202.527
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.632
Admet Ext Hepatotoxic
-5.56872
Admet Unknown Alog P98
0
Molecular Surface Area
153.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
103.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.719
Admet Ext Ppb Applicability#Md
10.2166
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.8476
Admet Ext Ppb Applicability#Mdpvalue
0.844264
Molecular Fractional Polar Surface Area
0.674
Admet Ext Hepatotoxic Applicability#Md
5.99292
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999984
Quantitative Estimate Of Drug Likeness（Qed）
0.350