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	LMGP05029AU1
Common Name	PGP(O-20:1(11Z)/10:0)
Systematic Name	1-(11Z-eicosenyl)-2-decanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(O-30:1); PGP(O-20:1/10:0)
Exact Mass	758.4499 (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	C36H72O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	MXJBABMSZSKAFK-AGUUQWJPSA-N
InChI	InChI=1S/C36H72O12P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-44- 32-35(48-36(38)28-26-24-22-10-8-6-4-2)33-47-50(42,43)46-31-34(37)30-45-49(39,40) 41/h14-15,34-35,37H,3-13,16-33H2,1-2H3,(H,42,43)(H2,39,40,41)/b15-14-/t34-,35+/m 0/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCCCCCCC/C=C \CCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)