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	LMSP05019HKV
Common Name	LacCer(d17:0/31:0)
Systematic Name	N-(hentriacontanoyl)-1-β-lactosyl-heptadecasphinganine
Synonyms	-
Exact Mass	1059.8525 (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	C60H117NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	HQEPPSHOIVSRBB-ASEICTFFSA-N
InChI	InChI=1S/C60H117NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29- 30-31-32-34-36-38-40-42-44-52(65)61-48(49(64)43-41-39-37-35-33-16-14-12-10-8-6-4 -2)47-71-59-57(70)55(68)58(51(46-63)73-59)74-60-56(69)54(67)53(66)50(45-62)72-60 /h48-51,53-60,62-64,66-70H,3-47H2,1-2H3,(H,61,65)/t48-,49+,50+,51+,53-,54?,55?,5 6?,57?,58+,59+,60-/m0/s1
SMILES	[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)C(O)C1O)([H])(N C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)