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	LMGP04039DDM
Common Name	PG(P-14:0/15:1(9Z))
Systematic Name	1-(1Z-tetradecenyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(P-29:1); PG(P-14:0/15:1)
Exact Mass	662.4523 (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	C35H67O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	AVHDQOZTTGUJQP-VFLDGDSASA-N
InChI	InChI=1S/C35H67O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(38)44-34(32-43-45(39 ,40)42-30-33(37)29-36)31-41-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,26,28,3 3-34,36-37H,3-10,12,14-25,27,29-32H2,1-2H3,(H,39,40)/b13-11-,28-26-/t33-,34+/m0/ s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCC CC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)