Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32244
- Core Entity Id
- 39029
- Source Entity Count
- 1
- Preferred Name
- (s)-2-hydroxystearate
- Name En
- (S)-2-Hydroxystearate
- Pubchem Id
- 21145041
- Smiles Canonical
- CCCCCCCCCCCCCCCCC(C(=O)O)O
- Molecular Formula
- C18H35O3-
- Molecular Weight
- 299.4750
- Inchikey
- KIHBGTRZFAVZRV-KRWDZBQOSA-M
- Inchi
- InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])O
- Cas Id
- 1330-70-7
- Ob Score
- 21.0247
- Mol Logp
- 3.9686
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.4390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(S)-2-Hydroxystearate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-2-Hydroxystearate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-2-Hydroxystearate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(S)-2-Hydroxystearate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(s)-2-hydroxystearate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(s)-2-hydroxystearate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-alpha-Hydroxystearic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-hydroxyoctadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-hydroxyoctadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-hydroxyoctadecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-hydroxystearic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Hydroxyoctadecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-hydroxydecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-hydroxydecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-hydroxyoctadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-hydroxyoctadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-hydroxyoctadecanoate anion
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-hydroxyoctadecanoate anion
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-hydroxyoctadecanoic acid anion
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-hydroxyoctadecanoic acid anion
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-hydroxystearate anion
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-hydroxystearate anion
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-hydroxystearic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2S-hydroxy-octadecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
C03045
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18129
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:58386
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:58386
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-(-)-2-Hydroxystearic acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-2-Hydroxyoctadecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01050286
Role
alias
Source
TCMBank
Preferred
No
Name
Octadecanoic acid, 2-hydroxy-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Octadecanoic acid, 2-hydroxy-, L-
Role
alias
Source
TCMBank
Preferred
No
Name
Q27125747
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27125747
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxyoctadecanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(-)-alpha-Hydroxystearic acid(2S)-2-hydroxyoctadecanoate(2S)-2-hydroxyoctadecanoic acid(2S)-2-hydroxystearic acid(S)-2-Hydroxyoctadecanoic acid(S)-2-hydroxydecanoate(S)-2-hydroxyoctadecanoate(S)-2-hydroxyoctadecanoate anion(S)-2-hydroxyoctadecanoic acid anion(S)-2-hydroxystearate anion(S)-2-hydroxystearic acid2S-hydroxy-octadecanoic acidC03045CHEBI:18129CHEBI:58386L-(-)-2-Hydroxystearic acidL-2-Hydroxyoctadecanoic acidLMFA01050286Octadecanoic acid, 2-hydroxy-, (S)-Octadecanoic acid, 2-hydroxy-, L-Q271257472-Hydroxyoctadecanoic Acid
Cross References
Trusted external identifiers retained for this final record.
Cas
1330-70-7
Herb
HBIN042699
Tcmsp
MOL006083
Sym Map
SMIT07759SMIT20645
Pub Chem
2114504143988769417
Tcmbank
TCMBANKIN029264
Etcm Ingredient
(S)-2-Hydroxystearate
Itcmdb Generated
ITX-INGREDIENT-F88AC78B54DEITX-INGREDIENT-0DE55C247BC8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1
Mol Wt
299.475
Cas Id
1330-70-7
Smiles
CCCCCCCCCCCCCCCCC(C(=O)O)O
Mol Log P
3.968600000000003
Version
v1,v2
In Ch Ikey
KIHBGTRZFAVZRV-KRWDZBQOSA-M
Ob Score
21.02470921.0247093121.025
Suppress
0
Num Hdonors
1
Drug Likeness
0.439
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCC[C@@H](C(=O)[O-])O
Molecule Weight
300.54
Canonical Smiles
CCCCCCCCCCCCCCCCC(C(=O)[O-])O
Herb Alias Names
(2S)-2-hydroxyoctadecanoate(S)-2-hydroxyoctadecanoate(S)-2-hydroxyoctadecanoate anion(S)-2-hydroxydecanoate(S)-2-hydroxystearate anionCHEBI:58386(S)-2-hydroxyoctadecanoic acid anionQ27125747
Molecular Weight
300.270
Molecular Weight
300.5 g/mol
Molecule Formula
C18H36O3
Molecular Formula
C18H36O3
Molecular Formula
C18H36O3
Molecular Formula
C18H35O3-
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.392
Quantitative Estimate Of Drug Likeness（Qed）
0.320