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	LMGP05019AIC
Common Name	PGP(13:0/20:2(5Z,8Z))
Systematic Name	1-tridecanoyl-2-(5Z,8Z-eicosadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(33:2); PGP(13:0_20:2)
Exact Mass	812.4605 (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	C39H74O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	NDJOVPWDNWNSJU-KDYYLVEHSA-N
InChI	InChI=1S/C39H74O13P2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-39(42) 52-37(35-51-54(46,47)50-33-36(40)32-49-53(43,44)45)34-48-38(41)30-28-26-24-22-14 -12-10-8-6-4-2/h19-20,23,25,36-37,40H,3-18,21-22,24,26-35H2,1-2H3,(H,46,47)(H2,4 3,44,45)/b20-19-,25-23-/t36-,37+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\CCCCCCCCCCC)=O)COC(CCCCC CCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)