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	LMGP05019C54
Common Name	PGP(20:4(5Z,8Z,10E,14Z)/13:0)
Systematic Name	1-(5Z,8Z,10E,14Z-eicosatetraenoyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(33:4); PGP(13:0_20:4)
Exact Mass	808.4292 (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	C39H70O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	ADWOVHIUGCDDBU-DFKAXIBJSA-N
InChI	InChI=1S/C39H70O13P2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-38(41) 48-34-37(35-51-54(46,47)50-33-36(40)32-49-53(43,44)45)52-39(42)31-29-27-25-22-14 -12-10-8-6-4-2/h11,13,17-20,23-24,36-37,40H,3-10,12,14-16,21-22,25-35H2,1-2H3,(H ,46,47)(H2,43,44,45)/b13-11-,18-17+,20-19-,24-23-/t36-,37+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C=C\ CC/C=C\CCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)