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	LMGP10029AGU
Common Name	PA(O-16:0/27:0)
Systematic Name	1-hexadecyl-2-heptacosanoyl-sn-glycero-3-phosphate
Synonyms	PA(O-43:0); PA(O-16:0/27:0)
Exact Mass	788.6659 (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	C46H93O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	HKSHDUBJVWZCJR-WBVITSLISA-N
InChI	InChI=1S/C46H93O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33 -35-37-39-41-46(47)53-45(44-52-54(48,49)50)43-51-42-40-38-36-34-32-30-18-16-14-1 2-10-8-6-4-2/h45H,3-44H2,1-2H3,(H2,48,49,50)/t45-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)