ITCMDBv1
IngredientID 37777

Vaccenic

C18H34O2

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 3Ingredient: 1Target: 5Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37777
Core Entity Id
58902
Source Entity Count
1
Preferred Name
Vaccenic
Name En
Pubchem Id
5281127
Smiles Canonical
CCCCCCC=CCCCCCCCCCC(=O)O
Molecular Formula
C18H34O2
Molecular Weight
282.4680
Inchikey
UWHZIFQPPBDJPM-BQYQJAHWSA-N
Inchi
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+
Isomeric Smiles
CCCCCC/C=C/CCCCCCCCCC(=O)O
Cas Id
Ob Score
33.1284
Mol Logp
6.1085
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
15
Drug Likeness
0.2910
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
11-Octadecenoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
11-Octadecenoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
11-Octadecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-octadecenoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-octadecenoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11-octadecenoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
11-octadecenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11-octadecenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vaccenic
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vaccenic
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E)-Octadec-11-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Octadec-11-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11-trans-Octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-trans-Octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
11E-octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
11E-octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
143-25-9
Role
alias
Source
HERB_v2
Preferred
No
Name
143-25-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
693-72-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
693-72-1
Role
alias
Source
HERB_v2
Preferred
No
Name
VACCENIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
VACCENIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadec-11-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
octadec-11-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-11-Octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-11-Octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Vaccenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Vaccenic acid
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

11-Octadecenoic Acid11-octadecenoate(E)-Octadec-11-enoic acid11-trans-Octadecenoic acid11E-octadecenoic acid143-25-9693-72-1VACCENIC ACIDoctadec-11-enoic acidtrans-11-Octadecenoic acidtrans-Vaccenic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
693-72-1
Herb
HBIN000480HBIN000481HBIN047678HBIN047679
Npass
NPC177726NPC318073NPC56432
Tcmid
2228932186331853321833221
Tcmsp
MOL011039
Sym Map
SMIT11996SMIT20323
Pub Chem
52811275461067
Tcmbank
TCMBANKIN030724TCMBANKIN060914
Itcmdb Generated
ITX-INGREDIENT-D0A52479D056

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+
Mol Wt
282.4679999999999
Smiles
CCCCCCC=CCCCCCCCCCC(=O)OCCCCCCC=CCCCCCCCCCC(=O)[O-]
Mol Log P
6.108500000000006
Version
v2
In Ch Ikey
UWHZIFQPPBDJPM-BQYQJAHWSA-N
Ob Score
33.128365
Suppress
0
Num Hdonors
1
Drug Likeness
0.291
Num Hacceptors
1
Isomeric Smiles
CCCCCC/C=C/CCCCCCCCCC(=O)O
Canonical Smiles
CCCCCCC=CCCCCCCCCCC(=O)O
Herb Alias Names
trans-Vaccenic acid693-72-1trans-11-Octadecenoic acidVACCENIC ACID(E)-Octadec-11-enoic acid11-Octadecenoic acidoctadec-11-enoic acid11-trans-Octadecenoic acid143-25-911E-octadecenoic acid
Molecular Weight
281.5 g/mol282.5 g/mol
Molecular Formula
C18H33O2-C18H34O2
Molecular Formula
C18H34O2
Num Rotatable Bonds
15