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	LMFA0709A004
Common Name	FAHFA 12:0/12O(FA 18:0)
Systematic Name	12-O-dodecanoyl-12-hydroxyoctadecanoic acid
Synonyms	-
Exact Mass	482.4335 (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	C30H58O4
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Fatty acid estolides [FA0709]
PubChem Compound ID (CID)	-
InChIKey	XAXIMRNTSUJTNV-UHFFFAOYSA-N
InChI	InChI=1S/C30H58O4/c1-3-5-7-9-10-11-16-19-23-27-30(33)34-28(24-20-8-6-4-2)25-21-1 7-14-12-13-15-18-22-26-29(31)32/h28H,3-27H2,1-2H3,(H,31,32)
SMILES	CCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
MS Spectra	-
Status	Active (generated by computational methods)