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	LMGP10029ACK
Common Name	PA(O-14:0/39:0)
Systematic Name	1-tetradecyl-2-nonatriacontanoyl-sn-glycero-3-phosphate
Synonyms	PA(O-53:0); PA(O-14:0/39:0)
Exact Mass	928.8224 (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	C56H113O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	OVMGWURUNZFKSN-KZRJWCEASA-N
InChI	InChI=1S/C56H113O7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-3 0-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-56(57)63-55(54-62-64(58,59)60) 53-61-52-50-48-46-44-42-16-14-12-10-8-6-4-2/h55H,3-54H2,1-2H3,(H2,58,59,60)/t55- /m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCC CCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)