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	LMSP05019CWM
Common Name	GlcCer(t21:0/33:0)
Systematic Name	N-(tritriacontanoyl)-1-β-glucosyl-4R-hydroxyheneicosasphinganine
Synonyms	-
Exact Mass	997.8885 (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	C60H119NO9
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	BYWBHRIHQRMADO-NFWZWTBYSA-N
InChI	InChI=1S/C60H119NO9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-3 1-32-33-35-37-39-41-43-45-47-49-55(64)61-52(51-69-60-59(68)58(67)57(66)54(50-62) 70-60)56(65)53(63)48-46-44-42-40-38-36-34-18-16-14-12-10-8-6-4-2/h52-54,56-60,62 -63,65-68H,3-51H2,1-2H3,(H,61,64)/t52-,53+,54+,56-,57+,58?,59?,60+/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CC)=O)[C@]([H])(O)[C@@H](CCCCCCCCCCCCCCCCC)O
MS Spectra	-
Status	Active (generated by computational methods)