Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26236
- Core Entity Id
- 32352
- Source Entity Count
- 1
- Preferred Name
- Methyl erucate
- Name En
- Pubchem Id
- 5364423
- Smiles Canonical
- CCCCCCCCC=CCCCCCCCCCCCC(=O)OC
- Molecular Formula
- C23H44O2
- Molecular Weight
- 352.6030
- Inchikey
- ZYNDJIBBPLNPOW-KHPPLWFESA-N
- Inchi
- InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-
- Isomeric Smiles
- CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC
- Cas Id
- 1120-34-9
- Ob Score
- 27.4160
- Mol Logp
- 7.7573
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.1350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Erucate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl Erucate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl erucate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl erucate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl erucate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl erucate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(Z)-Methyl docos-13-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Methyl docos-13-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-docos-13-enoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
1120-34-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1120-34-9
Role
alias
Source
TCMBank
Preferred
No
Name
1120-34-9
Role
alias
Source
HERB_v2
Preferred
No
Name
13-DOCOSENOIC ACID, METHYL ESTER, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
13-DOCOSENOIC ACID, METHYL ESTER, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
13-DOCOSENOIC ACID, METHYL ESTER, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Docosenoic acid, (Z)-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
13-Docosenoic acid, methyl ester, (13Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Docosenoic acid, methyl ester, (13Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Docosenoic acid, methyl ester, (13Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
45659_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-11100
Role
alias
Source
TCMBank
Preferred
No
Name
DT8R52277S
Role
alias
Source
HERB_v2
Preferred
No
Name
DT8R52277S
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 214-305-3
Role
alias
Source
TCMBank
Preferred
No
Name
Erucic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Erucic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erucic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (Z)-13 docosenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (Z)-13 docosenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (Z)-13 docosenoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (Z)-docos-13-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (Z)-docos-13-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (Z)-docos-13-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl cis-13-docosenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl cis-13-docosenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl cis-13-docosenoate
Role
alias
Source
TCMBank
Preferred
No
Name
ST5410713
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-Methyl docos-13-enoate(Z)-docos-13-enoic acid methyl ester1120-34-913-DOCOSENOIC ACID, METHYL ESTER, (Z)-13-Docosenoic acid, (Z)-, methyl ester13-Docosenoic acid, methyl ester, (13Z)-45659_FLUKAAI3-11100DT8R52277SEINECS 214-305-3Erucic acid methyl esterErucic acid, methyl esterMethyl (Z)-13 docosenoateMethyl (Z)-docos-13-enoateMethyl cis-13-docosenoateST5410713
Cross References
Trusted external identifiers retained for this final record.
Cas
1120-34-9
Herb
HBIN035204
Tcmsp
MOL010677
Sym Map
SMIT11685
Pub Chem
5364423
Tcmbank
TCMBANKIN025426
Etcm Ingredient
Methyl erucate
Itcmdb Generated
ITX-INGREDIENT-CA65A990178F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-
Mol Wt
352.6030000000001
Cas Id
1120-34-9
Smiles
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC
Mol Log P
7.757300000000009
Version
v1,v2
In Ch Ikey
ZYNDJIBBPLNPOW-KHPPLWFESA-N
Ob Score
27.41627.416373
Suppress
0
Num Hdonors
0
Drug Likeness
0.135
Num Hacceptors
2
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC
Molecule Weight
352.67
Canonical Smiles
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC
Herb Alias Names
1120-34-9Erucic acid methyl ester(Z)-Methyl docos-13-enoateMethyl cis-13-docosenoateMethyl (Z)-docos-13-enoateMethyl (Z)-13 docosenoate13-DOCOSENOIC ACID, METHYL ESTER, (Z)-DT8R52277S13-Docosenoic acid, methyl ester, (13Z)-
Molecular Weight
352.330
Molecular Weight
352.59
Molecular Formula
C23H44O2
Molecular Formula
C23H44O2
Molecular Formula
C23H44O2
Num Rotatable Bonds
19
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.135