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	LMGP05029AMH
Common Name	PGP(O-18:0/18:2(2E,4E))
Systematic Name	1-octadecyl-2-(2E,4E-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(O-36:2); PGP(O-18:0/18:2)
Exact Mass	840.5282 (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	C42H82O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	XDRKTSIQQFHTSD-OHRPBTMUSA-N
InChI	InChI=1S/C42H82O12P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50-38-41( 39-53-56(48,49)52-37-40(43)36-51-55(45,46)47)54-42(44)34-32-30-28-26-24-22-20-18 -16-14-12-10-8-6-4-2/h28,30,32,34,40-41,43H,3-27,29,31,33,35-39H2,1-2H3,(H,48,49 )(H2,45,46,47)/b30-28+,34-32+/t40-,41+/m0/s1
SMILES	[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COC CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)