ITCMDBv1
IngredientID 9232

(9s,10s)-9,10-dihydroxyoctadecanoic acid

C18H36O4

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Relationship Network

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Herb: 1Ingredient: 1Target: 5Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9232
Core Entity Id
13427
Source Entity Count
1
Preferred Name
(9s,10s)-9,10-dihydroxyoctadecanoic acid
Name En
Pubchem Id
12235230
Smiles Canonical
CCCCCCCCC(C(CCCCCCCC(=O)O)O)O
Molecular Formula
C18H36O4
Molecular Weight
316.4820
Inchikey
VACHUYIREGFMSP-IRXDYDNUSA-N
Inchi
InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1
Isomeric Smiles
CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)O)O
Cas Id
93923-70-7
Ob Score
20.4250
Mol Logp
4.2741
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
16
Drug Likeness
0.3710
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(9S,10S)-9,10-Dihydroxyoctadecanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(9S,10S)-9,10-Dihydroxyoctadecanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(9S,10S)-9,10-dihydroxyoctadecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9S,10S)-9,10-dihydroxyoctadecanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(9s,10s)-9,10-dihydroxyoctadecanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(9s,10s)-9,10-dihydroxyoctadecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(9S,10S)-9,10-Dihydroxyoctadecanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(9S,10S)-9,10-dihydroxystearic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(9S,10S)-9,10-dihydroxystearic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S,10S)-9,10-dihydroxystearic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10S)-dihydroxdyoctadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10S)-dihydroxdyoctadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S,10S)-dihydroxystearic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S,10S)-dihydroxystearic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,S)-9,10-dihydroxyoctadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,S)-9,10-dihydroxyoctadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,S)-9,10-dihydroxystearic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,S)-9,10-dihydroxystearic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9S,10S-dihydroxyoctadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9S,10S-dihydroxyoctadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
C15988
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:49254
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:49254
Role
alias
Source
itcmdb_public
Preferred
No
Name
NIOSH/RG1250000
Role
alias
Source
HERB_v2
Preferred
No
Name
NIOSH/RG1250000
Role
alias
Source
itcmdb_public
Preferred
No
Name
rac threo-9,10-Dihydroxystearic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
rac threo-9,10-Dihydroxystearic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
蓖麻子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI MA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Castorbean Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(9S,10S)-9,10-Dihydroxyoctadecanoate(9S,10S)-9,10-dihydroxystearic acid(9S,10S)-dihydroxdyoctadecanoic acid(9S,10S)-dihydroxystearic acid(S,S)-9,10-dihydroxyoctadecanoic acid(S,S)-9,10-dihydroxystearic acid9S,10S-dihydroxyoctadecanoic acidC15988CHEBI:49254NIOSH/RG1250000rac threo-9,10-Dihydroxystearic Acid蓖麻子BI MA ZICastorbean Seed

Cross References

Trusted external identifiers retained for this final record.

Cas
93923-70-7
Herb
HBIN014185
Tcmsp
MOL004009
Sym Map
SMIT05997
Pub Chem
12235230
Tcmbank
TCMBANKIN015410TCMBANKIN055757
Etcm Ingredient
(9S,10S)-9,10-dihydroxyoctadecanoic acid
Itcmdb Generated
ITX-INGREDIENT-B35CF258243AITX-INGREDIENT-6EB57D9784C6

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1
Mol Wt
316.4819999999999
Cas Id
93923-70-7
Smiles
CCCCCCCCC(C(CCCCCCCC(=O)O)O)O
Mol Log P
4.274100000000004
Version
v1,v2
In Ch Ikey
VACHUYIREGFMSP-IRXDYDNUSA-N
Ob Score
20.42520.42537320.42537318
Suppress
0
Tcm Name
蓖麻子
Tcm Name2
BI MA ZI
Mol2 Path
/TCM_database/2003_3d_all/2451.mol2
Reference
658
Num Hdonors
3
Tcm Name En
Castorbean Seed
Drug Likeness
0.371
Num Hacceptors
3
Isomeric Smiles
CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)O)O
Molecule Weight
316.54
Canonical Smiles
CCCCCCCCC(C(CCCCCCCC(=O)O)O)O
Herb Alias Names
(9S,10S)-9,10-dihydroxystearic acid(S,S)-9,10-dihydroxystearic acid9S,10S-dihydroxyoctadecanoic acidCHEBI:49254rac threo-9,10-Dihydroxystearic Acid(9S,10S)-dihydroxystearic acid(9S,10S)-dihydroxdyoctadecanoic acid(S,S)-9,10-dihydroxyoctadecanoic acidNIOSH/RG1250000
Molecular Weight
316.260
Molecular Weight
316.5 g/mol
Molecular Formula
C18H36O4
Molecular Formula
C18H36O4
Molecular Formula
C18H36O4
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.371