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	LMSP05019IXB
Common Name	LacCer(d22:0/32:0)
Systematic Name	N-(dotriacontanoyl)-1-β-lactosyl-docosasphinganine
Synonyms	-
Exact Mass	1143.9464 (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	C66H129NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	OUJZPRURVQAQKE-RLMFGFEXSA-N
InChI	InChI=1S/C66H129NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31- 32-34-36-38-40-42-44-46-48-50-58(71)67-54(55(70)49-47-45-43-41-39-37-35-33-20-18 -16-14-12-10-8-6-4-2)53-77-65-63(76)61(74)64(57(52-69)79-65)80-66-62(75)60(73)59 (72)56(51-68)78-66/h54-57,59-66,68-70,72-76H,3-53H2,1-2H3,(H,67,71)/t54-,55+,56+ ,57+,59-,60?,61?,62?,63?,64+,65+,66-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)