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	LMGP05029AA8
Common Name	PGP(O-14:0/19:0)
Systematic Name	1-tetradecyl-2-nonadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(O-33:0); PGP(O-14:0/19:0)
Exact Mass	802.5125 (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	C39H80O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	XIPBMEOYDLDEKI-QPPIDDCLSA-N
InChI	InChI=1S/C39H80O12P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-39(41)51- 38(36-50-53(45,46)49-34-37(40)33-48-52(42,43)44)35-47-32-30-28-26-24-22-16-14-12 -10-8-6-4-2/h37-38,40H,3-36H2,1-2H3,(H,45,46)(H2,42,43,44)/t37-,38+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCC CCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)