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	LMGP04029AA4
Common Name	PG(O-14:0/18:3(6Z,9Z,12Z))
Systematic Name	1-tetradecyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(O-32:3); PG(O-14:0/18:3)
Exact Mass	702.4836 (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	C38H71O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	KWHJBSQVRAVLDW-DSVPEOJSSA-N
InChI	InChI=1S/C38H71O9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-38(41)47-37(35 -46-48(42,43)45-33-36(40)32-39)34-44-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,1 3,17-18,20,22,36-37,39-40H,3-10,12,14-16,19,21,23-35H2,1-2H3,(H,42,43)/b13-11-,1 8-17-,22-20-/t36-,37+/m0/s1
SMILES	[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCC CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)