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	LMSP05019IEQ
Common Name	LacCer(d20:0/27:0)
Systematic Name	N-(heptacosanoyl)-1-β-lactosyl-eicosasphinganine
Synonyms	-
Exact Mass	1045.8368 (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	C59H115NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	MEYILGLYKZSIBH-IBGZIJINSA-N
InChI	InChI=1S/C59H115NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33- 35-37-39-41-43-51(64)60-47(48(63)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2) 46-70-58-56(69)54(67)57(50(45-62)72-58)73-59-55(68)53(66)52(65)49(44-61)71-59/h4 7-50,52-59,61-63,65-69H,3-46H2,1-2H3,(H,60,64)/t47-,48+,49+,50+,52-,53?,54?,55?, 56?,57+,58+,59-/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(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)