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	LMGP05029AKC
Common Name	PGP(O-16:1(9Z)/18:3(6Z,9Z,12Z))
Systematic Name	1-(9Z-hexadecenyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(O-34:4); PGP(O-16:1/18:3)
Exact Mass	808.4656 (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	C40H74O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	ZZCOAGQINGOZRC-SWBBJMMSSA-N
InChI	InChI=1S/C40H74O12P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(42)52-39( 37-51-54(46,47)50-35-38(41)34-49-53(43,44)45)36-48-33-31-29-27-25-23-21-18-16-14 -12-10-8-6-4-2/h11,13-14,16-17,19,22,24,38-39,41H,3-10,12,15,18,20-21,23,25-37H2 ,1-2H3,(H,46,47)(H2,43,44,45)/b13-11-,16-14-,19-17-,24-22-/t38-,39+/m0/s1
SMILES	[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O )COCCCCCCCC/C=C\CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)