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	LMGP05029AXO
Common Name	PGP(O-20:1(9Z)/17:1(9Z))
Systematic Name	1-(9Z-eicosenyl)-2-(9Z-heptadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(O-37:2); PGP(O-20:1/17:1)
Exact Mass	854.5438 (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	C43H84O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	LUKLLZOENVLLNB-ZHHWUQFLSA-N
InChI	InChI=1S/C43H84O12P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-51- 39-42(40-54-57(49,50)53-38-41(44)37-52-56(46,47)48)55-43(45)35-33-31-29-27-25-23 -18-16-14-12-10-8-6-4-2/h16,18,20-21,41-42,44H,3-15,17,19,22-40H2,1-2H3,(H,49,50 )(H2,46,47,48)/b18-16-,21-20-/t41-,42+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCC CCCC/C=C\CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)