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	LMSP05019FZD
Common Name	GalCer(d21:0/36:0)
Systematic Name	N-(hexatriacontanoyl)-1-β-galactosyl-heneicosasphinganine
Synonyms	-
Exact Mass	1023.9405 (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	C63H125NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	YPJWFAMJSILHNO-OXUSDUQWSA-N
InChI	InChI=1S/C63H125NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-3 2-33-34-35-36-37-39-41-43-45-47-49-51-53-59(67)64-56(55-71-63-62(70)61(69)60(68) 58(54-65)72-63)57(66)52-50-48-46-44-42-40-38-20-18-16-14-12-10-8-6-4-2/h56-58,60 -63,65-66,68-70H,3-55H2,1-2H3,(H,64,67)/t56-,57+,58+,60-,61?,62?,63+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)