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	LMGP05019DJW
Common Name	PGP(21:0/11:0)
Systematic Name	1-heneicosanoyl-2-undecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(32:0); PGP(11:0_21:0)
Exact Mass	802.4761 (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	C38H76O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	HSITYGJBRNUBPH-MPQUPPDSSA-N
InChI	InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-37( 40)47-33-36(51-38(41)30-28-26-23-12-10-8-6-4-2)34-50-53(45,46)49-32-35(39)31-48- 52(42,43)44/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)/t35-,36+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCC )=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)