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	LMGP10029ANS
Common Name	PA(O-18:0/28:0)
Systematic Name	1-octadecyl-2-octacosanoyl-sn-glycero-3-phosphate
Synonyms	PA(O-46:0); PA(O-18:0/28:0)
Exact Mass	830.7128 (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	C49H99O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	SUTJWBOINKCWLK-QSCHNALKSA-N
InChI	InChI=1S/C49H99O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34 -36-38-40-42-44-49(50)56-48(47-55-57(51,52)53)46-54-45-43-41-39-37-35-33-31-20-1 8-16-14-12-10-8-6-4-2/h48H,3-47H2,1-2H3,(H2,51,52,53)/t48-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)