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	LMSP05019IXA
Common Name	LacCer(d22:0/31:0)
Systematic Name	N-(hentriacontanoyl)-1-β-lactosyl-docosasphinganine
Synonyms	-
Exact Mass	1129.9307 (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	C65H127NO13
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	-
InChIKey	KTNTXEOCTLMEQU-UBABGISPSA-N
InChI	InChI=1S/C65H127NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31- 33-35-37-39-41-43-45-47-49-57(70)66-53(54(69)48-46-44-42-40-38-36-34-32-20-18-16 -14-12-10-8-6-4-2)52-76-64-62(75)60(73)63(56(51-68)78-64)79-65-61(74)59(72)58(71 )55(50-67)77-65/h53-56,58-65,67-69,71-75H,3-52H2,1-2H3,(H,66,70)/t53-,54+,55+,56 +,58-,59?,60?,61?,62?,63+,64+,65-/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)CCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)