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	LMSP05019FPQ
Common Name	GalCer(t20:0/25:0)
Systematic Name	N-(pentacosanoyl)-1-β-galactosyl-4R-hydroxyeicosasphinganine
Synonyms	-
Exact Mass	871.7476 (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	C51H101NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	FMVXPFRMQJBSRC-PBRDLGNZSA-N
InChI	InChI=1S/C51H101NO9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-3 6-38-40-46(55)52-43(42-60-51-50(59)49(58)48(57)45(41-53)61-51)47(56)44(54)39-37- 35-33-31-29-27-18-16-14-12-10-8-6-4-2/h43-45,47-51,53-54,56-59H,3-42H2,1-2H3,(H, 52,55)/t43-,44+,45+,47-,48-,49?,50?,51+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@ ]([H])(O)[C@@H](CCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)