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	LMGP05029ASR
Common Name	PGP(O-20:0/11:0)
Systematic Name	1-eicosyl-2-undecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(O-31:0); PGP(O-20:0/11:0)
Exact Mass	774.4812 (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	C37H76O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	OXYZHPVOUAUCOK-MPQUPPDSSA-N
InChI	InChI=1S/C37H76O12P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-45- 33-36(49-37(39)29-27-25-23-12-10-8-6-4-2)34-48-51(43,44)47-32-35(38)31-46-50(40, 41)42/h35-36,38H,3-34H2,1-2H3,(H,43,44)(H2,40,41,42)/t35-,36+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCCCCCCCCCC CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)