Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5024
- Core Entity Id
- 8776
- Source Entity Count
- 1
- Preferred Name
- 3-octadecenoic acid
- Name En
- Pubchem Id
- 5282751
- Smiles Canonical
- CCCCCCCCCCCCCCC=CCC(=O)O
- Molecular Formula
- C18H34O2
- Molecular Weight
- 282.4680
- Inchikey
- DLPRXTUOPLIHNV-FOCLMDBBSA-N
- Inchi
- InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h15-16H,2-14,17H2,1H3,(H,19,20)/b16-15+
- Isomeric Smiles
- CCCCCCCCCCCCCC/C=C/CC(=O)O
- Cas Id
- Ob Score
- 33.0000
- Mol Logp
- 6.1085
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Octadecenoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Octadecenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-octadecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-octadecenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-octadecenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-octadecenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E)-octadec-3-enoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-octadec-3-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-octadec-3-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
13161-77-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
13161-77-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3-octadecylenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-octadecylenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-octadecylenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
C18:1n-15
Role
alias
Source
HERB_v2
Preferred
No
Name
C18:1n-15
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:196191
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196191
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601312735
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601312735
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA01030063
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL995105
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL995105
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL995106
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL995106
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3-octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-3-octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-octadec-3-enoic acid13161-77-83-octadecylenic acidC18:1n-15CHEBI:196191DTXSID601312735LMFA01030063SCHEMBL995105SCHEMBL995106trans-3-octadecenoic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009298
Tcmsp
MOL004323
Sym Map
SMIT06262
Pub Chem
5282751
Tcmbank
TCMBANKIN029618
Etcm Ingredient
3-octadecenoic acid
Itcmdb Generated
ITX-INGREDIENT-E5B54C98107A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h15-16H,2-14,17H2,1H3,(H,19,20)/b16-15+
Mol Wt
282.468
Smiles
CCCCCCCCCCCCCCC=CCC(=O)O
Mol Log P
6.108500000000006
Version
v1,v2
In Ch Ikey
DLPRXTUOPLIHNV-FOCLMDBBSA-N
Ob Score
3333.0004633.00046048
Suppress
0
Num Hdonors
1
Drug Likeness
0.291
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCC/C=C/CC(=O)O
Molecule Weight
282.52
Canonical Smiles
CCCCCCCCCCCCCCC=CCC(=O)O
Herb Alias Names
3-octadecylenic acidtrans-3-octadecenoic acidC18:1n-15(E)-octadec-3-enoic acid13161-77-8SCHEMBL995105SCHEMBL995106CHEBI:196191DTXSID601312735
Molecular Weight
282.260
Molecular Weight
282.5 g/mol
Molecular Formula
C18H34O2
Molecular Formula
C18H34O2
Molecular Formula
C18H34O2
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.291