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	LMSP05019IZO
Common Name	LacCer(d22:1(4E)/34:0)
Systematic Name	N-(tetratriacontanoyl)-1-β-lactosyl-4E-docosasphingenine
Synonyms	-
Exact Mass	1169.9620 (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	C68H131NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	QQUZEUKAHLZPER-LXNYLWNRSA-N
InChI	InChI=1S/C68H131NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31- 32-33-34-36-38-40-42-44-46-48-50-52-60(73)69-56(57(72)51-49-47-45-43-41-39-37-35 -20-18-16-14-12-10-8-6-4-2)55-79-67-65(78)63(76)66(59(54-71)81-67)82-68-64(77)62 (75)61(74)58(53-70)80-68/h49,51,56-59,61-68,70-72,74-78H,3-48,50,52-55H2,1-2H3,( H,69,73)/b51-49+/t56-,57+,58+,59+,61-,62?,63?,64?,65?,66+,67+,68-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)