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	LMSP0506AA03
Common Name	-
Systematic Name	Fucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms	-
Exact Mass	1209.7962 (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	C62H115NO21
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261854
InChIKey	UIYFWLOQSVYURZ-BWIPTZGLSA-N
InChI	InChI=1S/C62H115NO21/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(69 )63-42(43(67)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-77-59-54(75)53(74)56(47 (39-66)81-59)82-61-55(76)57(51(72)46(38-65)79-61)83-62-58(52(73)50(71)45(37-64)8 0-62)84-60-49(70)44(68)36-41(3)78-60/h32,34,41-47,49-62,64-68,70-76H,4-31,33,35- 40H2,1-3H3,(H,63,69)/b34-32+/t41?,42-,43+,44?,45?,46?,47?,49-,50-,51-,52-,53+,54 ?,55?,56+,57-,58?,59+,60-,61-,62?/m0/s1
SMILES	-
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 85 Rings 4 Aromatic Rings 0 Rotatable Bonds 45   van der Waals Molecular Volume 1230.82 Topological Polar Surface Area 374.21 Hydrogen Bond Donors 14 Hydrogen Bond Acceptors 23   logP 10.89 Molar Refractivity 326.37