In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA07090023
Common Name	FAHFA 16:1(9Z)/12O(FA 18:0)
Systematic Name	12-(9Z-hexadecenoyloxy)-octadecanoic acid
Synonyms	12-POHSA
Exact Mass	536.4805 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C34H64O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	126456517
HMDB ID	HMDB0112117
InChIKey	XSYATLPMKFNWBI-QXMHVHEDSA-N
InChI	InChI=1S/C34H64O4/c1-3-5-7-9-10-11-12-13-14-15-20-23-27-31-34(37)38-32(28-24-8-6 -4-2)29-25-21-18-16-17-19-22-26-30-33(35)36/h11-12,32H,3-10,13-31H2,1-2H3,(H,35, 36)/b12-11-
SMILES	CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 38 Rings 0 Aromatic Rings 0 Rotatable Bonds 31   van der Waals Molecular Volume 624.00 Topological Polar Surface Area 63.60 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4   logP 11.40 Molar Refractivity 163.17