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	LMSP0502AO03
Common Name	-
Systematic Name	Galβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1241.7860 (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	C62H115NO23
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260278
InChIKey	YJLOBDWAWBHUAW-NTCDQJQKSA-N
InChI	InChI=1S/C62H115NO23/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-46(69) 63-40(41(68)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)39-79-59-53(76)50(73)56(44( 37-66)82-59)84-61-54(77)51(74)57(45(38-67)83-61)85-62-55(78)58(48(71)43(36-65)81 -62)86-60-52(75)49(72)47(70)42(35-64)80-60/h31,33,40-45,47-62,64-68,70-78H,3-30, 32,34-39H2,1-2H3,(H,63,69)/b33-31+/t40-,41+,42?,43?,44?,45?,47-,48-,49-,50+,51+, 52?,53?,54?,55?,56+,57-,58-,59+,60-,61-,62?/m0/s1
SMILES	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@ H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2O)[C@H](O )C1O)NC(=O)CCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 86 Rings 4 Aromatic Rings 0 Rotatable Bonds 46   van der Waals Molecular Volume 1239.61 Topological Polar Surface Area 394.44 Hydrogen Bond Donors 15 Hydrogen Bond Acceptors 23   logP 10.14 Molar Refractivity 328.27