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	LMGP05039AHA
Common Name	PGP(P-18:0/13:0)
Systematic Name	1-(1Z-octadecenyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(P-31:0); PGP(P-18:0/13:0)
Exact Mass	772.4656 (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	C37H74O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerophosphates [GP0503]
PubChem Compound ID (CID)	-
InChIKey	NCRJKABMIDLAME-CZTMWHFZSA-N
InChI	InChI=1S/C37H74O12P2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-45-33-36( 34-48-51(43,44)47-32-35(38)31-46-50(40,41)42)49-37(39)29-27-25-23-21-14-12-10-8- 6-4-2/h28,30,35-36,38H,3-27,29,31-34H2,1-2H3,(H,43,44)(H2,40,41,42)/b30-28-/t35- ,36+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)CO/C=C\CCCCCC CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)