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	LMGP04029AAG
Common Name	PG(O-14:0/15:0)
Systematic Name	1-tetradecyl-2-pentadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(O-29:0); PG(O-14:0/15:0)
Exact Mass	666.4836 (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	C35H71O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	WRJMUQUVMUQORX-SZAHLOSFSA-N
InChI	InChI=1S/C35H71O9P/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/h33-34,36-37H, 3-32H2,1-2H3,(H,39,40)/t33-,34+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)