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	LMGP05029AHI
Common Name	PGP(O-16:1(11Z)/17:0)
Systematic Name	1-(11Z-hexadecenyl)-2-heptadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(O-33:1); PGP(O-16:1/17:0)
Exact Mass	800.4969 (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	C39H78O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	BLVQELPGWPLMIY-DETHTZBZSA-N
InChI	InChI=1S/C39H78O12P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(41)51-38(36- 50-53(45,46)49-34-37(40)33-48-52(42,43)44)35-47-32-30-28-26-24-22-20-18-16-14-12 -10-8-6-4-2/h10,12,37-38,40H,3-9,11,13-36H2,1-2H3,(H,45,46)(H2,42,43,44)/b12-10- /t37-,38+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCCCC CCC/C=C\CCCC
MS Spectra	-
Status	Active (generated by computational methods)