Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8532
- Core Entity Id
- 12653
- Source Entity Count
- 1
- Preferred Name
- 7-octadecenoicacid,methylester
- Name En
- Pubchem Id
- 5364440
- Smiles Canonical
- CCCCCCCCCCC=CCCCCCC(=O)OC
- Molecular Formula
- C19H36O2
- Molecular Weight
- 296.4950
- Inchikey
- XMONTNNUOWTMGE-OUKQBFOZSA-N
- Inchi
- InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h12-13H,3-11,14-18H2,1-2H3/b13-12+
- Isomeric Smiles
- CCCCCCCCCC/C=C/CCCCCC(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.1969
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-octadecenoic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-octadecenoicacid,methylester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-octadecenoicacid,methylester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-octadecenoicacid,methylester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
57396-98-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
57396-98-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Octadecenoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Octadecenoic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 7-octadecenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 7-octadecenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL583989
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL583989
Role
alias
Source
itcmdb_public
Preferred
No
Name
XMONTNNUOWTMGE-OUKQBFOZSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
XMONTNNUOWTMGE-OUKQBFOZSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-octadecenoic acid methyl ester57396-98-27-Octadecenoic acid, methyl esterMethyl 7-octadecenoateSCHEMBL583989XMONTNNUOWTMGE-OUKQBFOZSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013389
Tcm Id
7429
Pub Chem
5364440
Tcmbank
TCMBANKIN016650
Etcm Ingredient
7-octadecenoic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-CAB1CE7C8630
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h12-13H,3-11,14-18H2,1-2H3/b13-12+
Mol Wt
296.495
Smiles
CCCCCCCCCCC=CCCCCCC(=O)OC
Mol Log P
6.196900000000007
In Ch Ikey
XMONTNNUOWTMGE-OUKQBFOZSA-N
Num Hdonors
0
Drug Likeness
0.204
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCC/C=C/CCCCCC(=O)OC
Canonical Smiles
CCCCCCCCCCC=CCCCCCC(=O)OC
Herb Alias Names
7-Octadecenoic acid methyl ester7-Octadecenoic acid, methyl ester57396-98-2Methyl 7-octadecenoateSCHEMBL583989XMONTNNUOWTMGE-OUKQBFOZSA-N
Molecular Weight
296.270
Molecular Weight
296.5 g/mol
Molecular Formula
C19H36O2
Molecular Formula
C19H36O2
Molecular Formula
C19H36O2
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.204