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	LMSP0506AA06
Common Name	-
Systematic Name	Fucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms	-
Exact Mass	1293.8901 (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	C68H127NO21
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261857
InChIKey	LRHCXCFZSQBEMG-OWJQQNGWSA-N
InChI	InChI=1S/C68H127NO21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33 -35-37-39-41-54(75)69-48(49(73)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-83-65 -60(81)59(80)62(53(45-72)87-65)88-67-61(82)63(57(78)52(44-71)85-67)89-68-64(58(7 9)56(77)51(43-70)86-68)90-66-55(76)50(74)42-47(3)84-66/h38,40,47-53,55-68,70-74, 76-82H,4-37,39,41-46H2,1-3H3,(H,69,75)/b40-38+/t47?,48-,49+,50?,51?,52?,53?,55-, 56-,57-,58-,59+,60?,61?,62+,63-,64?,65+,66-,67-,68?/m0/s1
SMILES	-
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 91 Rings 4 Aromatic Rings 0 Rotatable Bonds 51   van der Waals Molecular Volume 1334.62 Topological Polar Surface Area 374.21 Hydrogen Bond Donors 14 Hydrogen Bond Acceptors 23   logP 13.23 Molar Refractivity 354.07