Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22006
- Core Entity Id
- 27645
- Source Entity Count
- 1
- Preferred Name
- Icosa-11,14,17-trienoic acid methyl ester
- Name En
- Pubchem Id
- 6115660
- Smiles Canonical
- CCC=CCC=CCC=CCCCCCCCCCC(=O)OC
- Molecular Formula
- C21H36O2
- Molecular Weight
- 320.5170
- Inchikey
- XQAVRBUXEPJVRC-GVNKBMKVSA-N
- Inchi
- InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4+,8-7+,11-10-
- Isomeric Smiles
- CC/C=C/C/C=C/C/C=C\CCCCCCCCCC(=O)OC
- Cas Id
- 55682-88-7
- Ob Score
- 44.8136
- Mol Logp
- 6.5291
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.1950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Icosa-11,14,17-Trienoic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Icosa-11,14,17-trienoic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Icosa-11,14,17-trienoic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
icosa-11,14,17-trienoic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(11E,14E,17E)-icosa-11,14,17-trienoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
11,14,17-EICOSATRIENOIC ACID, METHYL ESTER
Role
alias
Source
TCMBank
Preferred
No
Name
55682-88-7
Role
alias
Source
TCMBank
Preferred
No
Name
E6001_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (11E,14E,17E)-11,14,17-icosatrienoate
Role
alias
Source
TCMBank
Preferred
No
Name
cis-11,14,17-Eicosatrienoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (11E,14E,17E)-icosa-11,14,17-trienoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl icosa-11,14,17-trienoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(11E,14E,17E)-icosa-11,14,17-trienoic acid methyl ester11,14,17-EICOSATRIENOIC ACID, METHYL ESTER55682-88-7E6001_SIGMAMethyl (11E,14E,17E)-11,14,17-icosatrienoatecis-11,14,17-Eicosatrienoic acid methyl estermethyl (11E,14E,17E)-icosa-11,14,17-trienoatemethyl icosa-11,14,17-trienoate
Cross References
Trusted external identifiers retained for this final record.
Cas
55682-88-7
Herb
HBIN029975
Tcmsp
MOL003975
Sym Map
SMIT05969
Pub Chem
6115660
Tcmbank
TCMBANKIN013985
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4+,8-7+,11-10-
Mol Wt
320.517
Cas Id
55682-88-7
Smiles
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC
Mol Log P
6.529100000000007
Version
v1,v2
In Ch Ikey
XQAVRBUXEPJVRC-GVNKBMKVSA-N
Ob Score
44.81361744.8136171944.814
Suppress
0
Num Hdonors
0
Drug Likeness
0.195
Num Hacceptors
2
Isomeric Smiles
CC/C=C/C/C=C/C/C=C\CCCCCCCCCC(=O)OC
Molecule Weight
320.57
Canonical Smiles
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC
Molecular Weight
320.51
Molecular Formula
C21H36O2
Molecular Formula
C21H36O2
Num Rotatable Bonds
15