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	LMSP0506AA01
Common Name	-
Systematic Name	Fucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1153.7336 (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	C58H107NO21
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261852
InChIKey	VGTSDXWPYPPYSM-QWMVZSLNSA-N
InChI	InChI=1S/C58H107NO21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(63)38(59-44(65 )31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-73-55-50(71)49(70)52(43(35-62)77-55 )78-57-51(72)53(47(68)42(34-61)75-57)79-58-54(48(69)46(67)41(33-60)76-58)80-56-4 5(66)40(64)32-37(3)74-56/h28,30,37-43,45-58,60-64,66-72H,4-27,29,31-36H2,1-3H3,( H,59,65)/b30-28+/t37?,38-,39+,40?,41?,42?,43?,45-,46-,47-,48-,49+,50?,51?,52+,53 -,54?,55+,56-,57-,58?/m0/s1
SMILES	-
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 81 Rings 4 Aromatic Rings 0 Rotatable Bonds 41   van der Waals Molecular Volume 1161.62 Topological Polar Surface Area 374.21 Hydrogen Bond Donors 14 Hydrogen Bond Acceptors 23   logP 9.33 Molar Refractivity 307.90