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: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9067
- Core Entity Id
- 13245
- Source Entity Count
- 1
- Preferred Name
- 9,12-octadecadienoic acid,ethyl ester
- Name En
- Pubchem Id
- 5365672
- Smiles Canonical
- CCCCCC=CCC=CCCCCCCCC(=O)OCC
- Molecular Formula
- C20H36O2
- Molecular Weight
- 308.5060
- Inchikey
- FMMOOAYVCKXGMF-MVKOLZDDSA-N
- Inchi
- InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+
- Isomeric Smiles
- CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC
- Cas Id
- Ob Score
- 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
9,12-octadecadienoic acid,ethyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9,12-octadecadienoic acid,ethyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6114-21-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6114-21-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,12-Octadecadienoic acid, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
9,12-Octadecadienoic acid, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
DELTA 9-TRANS 12-TRANS OCTADECADIENOIC ACID ETHYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
DELTA 9-TRANS 12-TRANS OCTADECADIENOIC ACID ETHYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50210157
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50210157
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID8046820
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID8046820
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 9,12-octadecadienoic acid (9E,12E)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 9,12-octadecadienoic acid (9E,12E)
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl linolelaidate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl linolelaidate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linolelaidic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Linolelaidic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00181039-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00181039-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl (9E,12E)-octadeca-9,12-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl (9E,12E)-octadeca-9,12-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6114-21-29,12-Octadecadienoic acid, ethyl esterDELTA 9-TRANS 12-TRANS OCTADECADIENOIC ACID ETHYL ESTERDTXCID50210157DTXSID8046820Ethyl 9,12-octadecadienoic acid (9E,12E)Ethyl linolelaidateLinolelaidic acid ethyl esterNCGC00181039-01ethyl (9E,12E)-octadeca-9,12-dienoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013998
Npass
NPC125191
Tcmid
4120942215
Pub Chem
5365672
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+
Mol Wt
308.506
Mol Log P
6.363000000000007
In Ch Ikey
FMMOOAYVCKXGMF-MVKOLZDDSA-N
Num Hdonors
0
Drug Likeness
0.2
Num Hacceptors
2
Isomeric Smiles
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC
Canonical Smiles
CCCCCC=CCC=CCCCCCCCC(=O)OCC
Herb Alias Names
6114-21-29,12-Octadecadienoic acid, ethyl esterethyl (9E,12E)-octadeca-9,12-dienoateDTXSID8046820DELTA 9-TRANS 12-TRANS OCTADECADIENOIC ACID ETHYL ESTEREthyl linolelaidateNCGC00181039-01Ethyl 9,12-octadecadienoic acid (9E,12E)DTXCID50210157Linolelaidic acid ethyl ester
Molecular Formula
C20H36O2
Num Rotatable Bonds
15