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	LMGP05029AMR
Common Name	PGP(O-18:0/19:0)
Systematic Name	1-octadecyl-2-nonadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(O-37:0); PGP(O-18:0/19:0)
Exact Mass	858.5751 (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	C43H88O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	IBXHUAZTWNMKHA-ACEXITHZSA-N
InChI	InChI=1S/C43H88O12P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(45)55- 42(40-54-57(49,50)53-38-41(44)37-52-56(46,47)48)39-51-36-34-32-30-28-26-24-22-20 -18-16-14-12-10-8-6-4-2/h41-42,44H,3-40H2,1-2H3,(H,49,50)(H2,46,47,48)/t41-,42+/ m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCC CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)