Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 6Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26107
- Core Entity Id
- 32209
- Source Entity Count
- 1
- Preferred Name
- Methyl 5,8,11-heptadecatriynoate
- Name En
- Pubchem Id
- 582271
- Smiles Canonical
- CCCCCC#CCC#CCC#CCCCC(=O)OC
- Molecular Formula
- C18H24O2
- Molecular Weight
- 272.3880
- Inchikey
- VDCFKSNWTRZOAQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-6,9,12,15-17H2,1-2H3
- Isomeric Smiles
- CCCCCC#CCC#CCC#CCCCC(=O)OC
- Cas Id
- 56554-57-5
- Ob Score
- 13.9960
- Mol Logp
- 3.7004
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 5,8,11-Heptadecatriynoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl 5,8,11-Heptadecatriynoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 5,8,11-heptadecatriynoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 5,8,11-heptadecatriynoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl 5,8,11-heptadecatriynoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl 5,8,11-heptadecatriynoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,8,11-Heptadecatriynoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8,11-Heptadecatriynoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8,11-Heptadecatriynoic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
56554-57-5
Role
alias
Source
HERB_v2
Preferred
No
Name
56554-57-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-255248
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-255248
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40342471
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40342471
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 5,8,11-heptadecatriynoate #
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 5,8,11-heptadecatriynoate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
VDCFKSNWTRZOAQ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
VDCFKSNWTRZOAQ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
heptadeca-5,8,11-triynoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
methyl heptadeca-5,8,11-triynoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,8,11-Heptadecatriynoic acid methyl ester5,8,11-Heptadecatriynoic acid, methyl ester56554-57-5DB-255248DTXSID40342471Methyl 5,8,11-heptadecatriynoate #VDCFKSNWTRZOAQ-UHFFFAOYSA-Nheptadeca-5,8,11-triynoic acid methyl estermethyl heptadeca-5,8,11-triynoate
Cross References
Trusted external identifiers retained for this final record.
Cas
56554-57-5
Herb
HBIN035033
Tcmsp
MOL003470
Sym Map
SMIT05533
Pub Chem
582271
Tcmbank
TCMBANKIN028732
Etcm Ingredient
Methyl 5,8,11-heptadecatriynoate
Itcmdb Generated
ITX-INGREDIENT-A38530759829
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-6,9,12,15-17H2,1-2H3
Mol Wt
272.388
Cas Id
56554-57-5
Smiles
CCCCCC#CCC#CCC#CCCCC(=O)OC
Mol Log P
3.700400000000003
Version
v1,v2
In Ch Ikey
VDCFKSNWTRZOAQ-UHFFFAOYSA-N
Ob Score
13.99613.996195513.996196
Suppress
0
Num Hdonors
0
Drug Likeness
0.418
Num Hacceptors
2
Isomeric Smiles
CCCCCC#CCC#CCC#CCCCC(=O)OC
Molecule Weight
272.42
Canonical Smiles
CCCCCC#CCC#CCC#CCCCC(=O)OC
Herb Alias Names
56554-57-55,8,11-Heptadecatriynoic acid methyl ester5,8,11-Heptadecatriynoic acid, methyl esterDTXSID40342471VDCFKSNWTRZOAQ-UHFFFAOYSA-NMethyl 5,8,11-heptadecatriynoate #DB-255248
Molecular Weight
272.180
Molecular Weight
272.38
Molecular Formula
C18H24O2
Molecular Formula
C18H24O2
Molecular Formula
C18H24O2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.983
Quantitative Estimate Of Drug Likeness（Qed）
0.418