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	LMSP05019IQA
Common Name	LacCer(d21:1(4E)/28:0)
Systematic Name	N-(octacosanoyl)-1-β-lactosyl-4E-heneicosasphingenine
Synonyms	-
Exact Mass	1071.8525 (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	C61H117NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	IANCFYQQLFZXER-KDZJQMAMSA-N
InChI	InChI=1S/C61H117NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33- 35-37-39-41-43-45-53(66)62-49(50(65)44-42-40-38-36-34-32-30-20-18-16-14-12-10-8- 6-4-2)48-72-60-58(71)56(69)59(52(47-64)74-60)75-61-57(70)55(68)54(67)51(46-63)73 -61/h42,44,49-52,54-61,63-65,67-71H,3-41,43,45-48H2,1-2H3,(H,62,66)/b44-42+/t49- ,50+,51+,52+,54-,55?,56?,57?,58?,59+,60+,61-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)