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	LMGP05029AKO
Common Name	PGP(O-16:1(9Z)/20:3(5Z,8Z,11Z))
Systematic Name	1-(9Z-hexadecenyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(O-36:4); PGP(O-16:1/20:3)
Exact Mass	836.4969 (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	C42H78O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	ORLWZWMJSYHYOC-KUVMYPHSSA-N
InChI	InChI=1S/C42H78O12P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(44) 54-41(39-53-56(48,49)52-37-40(43)36-51-55(45,46)47)38-50-35-33-31-29-27-25-23-18 -16-14-12-10-8-6-4-2/h14,16-17,19,21-22,26,28,40-41,43H,3-13,15,18,20,23-25,27,2 9-39H2,1-2H3,(H,48,49)(H2,45,46,47)/b16-14-,19-17-,22-21-,28-26-/t40-,41+/m0/s1
SMILES	[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O) =O)COCCCCCCCC/C=C\CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)