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	LMGP05029AJS
Common Name	PGP(O-16:1(9Z)/16:1(9Z))
Systematic Name	1-(9Z-hexadecenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(O-32:2); PGP(O-16:1/16:1)
Exact Mass	784.4656 (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	C38H74O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	KFJAAGPGBRJERA-ZOOKBLGISA-N
InChI	InChI=1S/C38H74O12P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46-34-37(35-49- 52(44,45)48-33-36(39)32-47-51(41,42)43)50-38(40)30-28-26-24-22-20-18-16-14-12-10 -8-6-4-2/h13-16,36-37,39H,3-12,17-35H2,1-2H3,(H,44,45)(H2,41,42,43)/b15-13-,16-1 4-/t36-,37+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCC CCC/C=C\CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)