Vernolate
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate
Molecular Identity
Vernolate
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate
PubChem CID: 25246088
Vernolate is a monounsaturated fatty acid anion that is the conjugate base of vernolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an epoxyoctadecenoate, an epoxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is a conjugate base of a vernolic acid.
2D Structure
Properties
C18H31O3-
Molecular Formula
295.40
Molecular Weight
g/mol
295.2273
Exact Mass
Da
6.2
XLogP
Above Lipinski threshold
52.7
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
3
H-Bond Acceptors
293
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCC1C(O1)CC=CCCCCCCCC(=O)[O-]Isomeric SMILES
SMILES: CCCCCC1C(O1)C/C=C\CCCCCCCC(=O)[O-]Synonyms(20)
CHEBI:84026cis-12,13-ep, 9c-18:1RefChem:194001N,N-dipropyl(propylsulfanyl)formamide217-681-71929-77-7Carbamic acid, dipropylthio-, S-propyl esterCaswell No. 711Dipropylcarbamothioic acid S-propyl esterDipropylthiocarbamic acid S-propyl esterDTXCID504376DTXSID7024376E78ZFF4KQ0N-propyl-di-n-propylthiolcarbamateN-propyldi-n-propylthiocarbamate
Data from PubChem (NCBI)
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Drug Network
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