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	LMGP10029AUY
Common Name	PA(O-20:0/37:0)
Systematic Name	1-eicosyl-2-heptatriacontanoyl-sn-glycero-3-phosphate
Synonyms	PA(O-57:0); PA(O-20:0/37:0)
Exact Mass	984.8850 (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	C60H121O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	CWIYNHHGEQOHPX-OBEXFZABSA-N
InChI	InChI=1S/C60H121O7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-3 3-34-35-36-37-38-39-41-43-45-47-49-51-53-55-60(61)67-59(58-66-68(62,63)64)57-65- 56-54-52-50-48-46-44-42-40-22-20-18-16-14-12-10-8-6-4-2/h59H,3-58H2,1-2H3,(H2,62 ,63,64)/t59-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCC CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)