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	LMSP0502AE01
Common Name	-
Systematic Name	Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1388.8028 (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	C66H120N2O28
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260196
InChIKey	JQLMIJWOLVZGEV-IQIRIAIISA-N
InChI	InChI=1S/C66H120N2O28/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(75)39(68-46(7 6)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-87-63-55(84)52(81)58(44(35-72)91-6 3)93-65-56(85)53(82)59(45(36-73)92-65)94-66-57(86)61(50(79)43(34-71)90-66)96-62- 47(67-38(3)74)60(49(78)42(33-70)88-62)95-64-54(83)51(80)48(77)41(32-69)89-64/h28 ,30,39-45,47-66,69-73,75,77-86H,4-27,29,31-37H2,1-3H3,(H,67,74)(H,68,76)/b30-28+ /t39-,40+,41?,42?,43?,44?,45?,47?,48-,49-,50-,51-,52+,53+,54?,55?,56?,57?,58+,59 -,60+,61-,62-,63+,64-,65-,66?/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C (O)[C@H](O[C@@H]2[C@H](O)C(O)[C@@H](OC2CO)O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O )CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 96 Rings 5 Aromatic Rings 0 Rotatable Bonds 46   van der Waals Molecular Volume 1348.76 Topological Polar Surface Area 484.53 Hydrogen Bond Donors 18 Hydrogen Bond Acceptors 28   logP 8.27 Molar Refractivity 357.08