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	LMSP0503AD01
Common Name	-
Systematic Name	Galβ1-4GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms	-
Exact Mass	1591.8821 (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	C74H133N3O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	GalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)	44260508
InChIKey	YAABOEHAJQPDHB-WOCJPKDSSA-N
InChI	InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(86)42(77-50(8 7)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-99-71-61(96)58(93)66(48(37-82)104 -71)108-73-62(97)59(94)65(49(38-83)105-73)106-70-52(76-41(4)85)67(54(89)45(34-79 )100-70)109-74-63(98)68(55(90)46(35-80)102-74)110-69-51(75-40(3)84)56(91)64(47(3 6-81)103-69)107-72-60(95)57(92)53(88)44(33-78)101-72/h29,31,42-49,51-74,78-83,86 ,88-98H,5-28,30,32-39H2,1-4H3,(H,75,84)(H,76,85)(H,77,87)/b31-29+/t42-,43+,44?,4 5?,46?,47?,48?,49?,51?,52?,53-,54-,55-,56+,57-,58+,59+,60?,61?,62?,63?,64-,65-,6 6+,67+,68-,69-,70-,71+,72-,73-,74-/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@H](O[C@@H]4OC(CO)[C @H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@@H](O)C(CO)O[C@H]1O[C@H]1C(CO)O[C@@H] (O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C (O)[C@H]2O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 110 Rings 6 Aromatic Rings 0 Rotatable Bonds 50   van der Waals Molecular Volume 1527.11 Topological Polar Surface Area 574.62 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 7.95 Molar Refractivity 404.36