Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 6Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24711
- Core Entity Id
- 30659
- Source Entity Count
- 1
- Preferred Name
- Linoleyl acetate
- Name En
- Pubchem Id
- 21159087
- Smiles Canonical
- CCCCCC=CCC=CCCCCCCCCOC(=O)C
- Molecular Formula
- C20H36O2
- Molecular Weight
- 308.5060
- Inchikey
- KFXARGMQYWECBV-ZDVGBALWSA-N
- Inchi
- InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h7-8,10-11H,3-6,9,12-19H2,1-2H3/b8-7+,11-10+
- Isomeric Smiles
- CCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C
- Cas Id
- 5999-95-1
- Ob Score
- 42.1008
- Mol Logp
- 6.3630
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Linoleyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linoleyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Linoleyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Linoleyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linoleyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e,e)-9,12-octadecadienyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(e,e)-9,12-octadecadienyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
5999-95-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5999-95-1
Role
alias
Source
TCMBank
Preferred
No
Name
5999-95-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229155
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229155
Role
alias
Source
itcmdb_public
Preferred
No
Name
FT-0635935
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1302367
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1302367
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9755061
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9755061
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9E,12E)-octadeca-9,12-dienyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9E,12E)-octadeca-9,12-dienyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(9E,12E)-octadeca-9,12-dienyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9E,12E)-octadeca-9,12-dienyl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(9E,12E)-octadeca-9,12-dienyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
linoleyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
octadeca-9,12-dien-1-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(e,e)-9,12-octadecadienyl acetate5999-95-1CHEBI:229155FT-0635935SCHEMBL1302367SCHEMBL9755061[(9E,12E)-octadeca-9,12-dienyl] acetate[(9E,12E)-octadeca-9,12-dienyl] ethanoateacetic acid [(9E,12E)-octadeca-9,12-dienyl] esteroctadeca-9,12-dien-1-yl acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
5999-95-1
Herb
HBIN033346
Npass
NPC35565
Tcmid
12888
Tcmsp
MOL001645
Sym Map
SMIT04028SMIT16313
Pub Chem
21159087441348035319042
Tcmbank
TCMBANKIN007431
Etcm Ingredient
Linoleyl acetate
Itcmdb Generated
ITX-INGREDIENT-B3011AA9D878
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h7-8,10-11H,3-6,9,12-19H2,1-2H3/b8-7+,11-10+
Mol Wt
308.506
Cas Id
5999-95-1
Smiles
CCCCCC=CCC=CCCCCCCCCOC(=O)C
Mol Log P
6.363000000000007
Version
v1,v2
In Ch Ikey
KFXARGMQYWECBV-ZDVGBALWSA-N
Ob Score
42.10076642.1007662342.101
Suppress
1
Num Hdonors
0
Drug Likeness
0.2
Num Hacceptors
2
Isomeric Smiles
CCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C
Molecule Weight
308.56
Canonical Smiles
CCCCCC=CCC=CCCCCCCCCOC(=O)C
Herb Alias Names
5999-95-1[(9E,12E)-octadeca-9,12-dienyl] acetateSCHEMBL1302367SCHEMBL9755061CHEBI:229155(e,e)-9,12-octadecadienyl acetate
Molecular Weight
308.270
Molecular Weight
308.5
Molecular Formula
C20H36O2
Molecular Formula
C20H36O2
Molecular Formula
C20H36O2
Num Rotatable Bonds
15
Link Ingredient Id
4028.0
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.200