Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 6Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8661
- Core Entity Id
- 12795
- Source Entity Count
- 1
- Preferred Name
- 8,11-octadecadienoic acid
- Name En
- Pubchem Id
- 5312487
- Smiles Canonical
- CCCCCCC=CCC=CCCCCCCC(=O)O
- Molecular Formula
- C18H32O2
- Molecular Weight
- 280.4520
- Inchikey
- WBTBKRBXTLZUJG-ZDVGBALWSA-N
- Inchi
- InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,10-11H,2-6,9,12-17H2,1H3,(H,19,20)/b8-7+,11-10+
- Isomeric Smiles
- CCCCCC/C=C/C/C=C/CCCCCCC(=O)O
- Cas Id
- 2197-52-6
- Ob Score
- 41.9040
- Mol Logp
- 5.8845
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8,11-Octadecadienoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
8,11-OCTADECADIENOIC ACID
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8,11-OCTADECADIENOIC ACID
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8,11-Octadecadienoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8,11-octadecadienoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8,11-octadecadienoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8, 11-- octadecadienoic acid
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(8E,11E)-octadeca-8,11-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(8E,11E)-octadeca-8,11-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2197-52-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2197-52-6
Role
alias
Source
HERB_v2
Preferred
No
Name
C18:2n-7,10
Role
alias
Source
itcmdb_public
Preferred
No
Name
C18:2n-7,10
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196559
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196559
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA01030336
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01030336
Role
alias
Source
itcmdb_public
Preferred
No
Name
OCTADECA-8,11-DIENOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
OCTADECA-8,11-DIENOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL891599
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL891599
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8, 11-- octadecadienoic acid(8E,11E)-octadeca-8,11-dienoic acid2197-52-6C18:2n-7,10CHEBI:196559LMFA01030336OCTADECA-8,11-DIENOIC ACIDSCHEMBL891599
Cross References
Trusted external identifiers retained for this final record.
Cas
2197-52-6
Herb
HBIN013530HBIN013531
Npass
NPC135194
Tcmid
4095240953
Tcmsp
MOL010417
Sym Map
SMIT11469
Pub Chem
5312487
Tcmbank
TCMBANKIN060908
Etcm Ingredient
8,11-OCTADECADIENOIC ACID
Itcmdb Generated
ITX-INGREDIENT-2A44539B23A5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,10-11H,2-6,9,12-17H2,1H3,(H,19,20)/b8-7+,11-10+
Mol Wt
280.4519999999999
Cas Id
2197-52-6
Smiles
CCCCCCC=CCC=CCCCCCCC(=O)O
Mol Log P
5.884500000000006
Version
v1,v2
In Ch Ikey
WBTBKRBXTLZUJG-ZDVGBALWSA-N
Ob Score
41.90441.90443641.90443602
Suppress
0
Tcm Name2
8, 11-- octadecadienoic acid
Num Hdonors
1
Drug Likeness
0.318
Num Hacceptors
1
Isomeric Smiles
CCCCCC/C=C/C/C=C/CCCCCCC(=O)O
Molecule Weight
280.5
Canonical Smiles
CCCCCCC=CCC=CCCCCCCC(=O)O
Herb Alias Names
(8E,11E)-octadeca-8,11-dienoic acidC18:2n-7,102197-52-6SCHEMBL891599CHEBI:196559OCTADECA-8,11-DIENOIC ACIDLMFA01030336
Molecular Weight
280.240
Molecular Weight
280.45g/mol
Molecular Formula
C18H32O2
Molecular Formula
C18H32O2
Molecular Formula
C18H32O2
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.318