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	LMSP0506AA02
Common Name	-
Systematic Name	Fucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1181.7649 (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	C60H111NO21
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261853
InChIKey	SDWNDUSVNVHHHJ-ZPCAGEBNSA-N
InChI	InChI=1S/C60H111NO21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(67)61-40 (41(65)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-75-57-52(73)51(72)54(45(37-64 )79-57)80-59-53(74)55(49(70)44(36-63)77-59)81-60-56(50(71)48(69)43(35-62)78-60)8 2-58-47(68)42(66)34-39(3)76-58/h30,32,39-45,47-60,62-66,68-74H,4-29,31,33-38H2,1 -3H3,(H,61,67)/b32-30+/t39?,40-,41+,42?,43?,44?,45?,47-,48-,49-,50-,51+,52?,53?, 54+,55-,56?,57+,58-,59-,60?/m0/s1
SMILES	-
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 83 Rings 4 Aromatic Rings 0 Rotatable Bonds 43   van der Waals Molecular Volume 1196.22 Topological Polar Surface Area 374.21 Hydrogen Bond Donors 14 Hydrogen Bond Acceptors 23   logP 10.11 Molar Refractivity 317.13