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	LMGP05019AS1
Common Name	PGP(16:0/17:0)
Systematic Name	1-hexadecanoyl-2-heptadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(33:0); PGP(16:0_17:0)
Exact Mass	816.4918 (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	C39H78O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	WXZDXJQCIHXXPQ-PQQNNWGCSA-N
InChI	InChI=1S/C39H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(42)52-37(35- 51-54(46,47)50-33-36(40)32-49-53(43,44)45)34-48-38(41)30-28-26-24-22-20-18-16-14 -12-10-8-6-4-2/h36-37,40H,3-35H2,1-2H3,(H,46,47)(H2,43,44,45)/t36-,37+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC C)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)