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	LMSP0502AE06
Common Name	-
Systematic Name	Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms	-
Exact Mass	1528.9593 (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	C76H140N2O28
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260201
InChIKey	MHMCNWHUNZOXPC-IRQJOVBXSA-N
InChI	InChI=1S/C76H140N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-3 3-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-7 3-65(94)62(91)68(54(45-82)101-73)103-75-66(95)63(92)69(55(46-83)102-75)104-76-67 (96)71(60(89)53(44-81)100-76)106-72-57(77-48(3)84)70(59(88)52(43-80)98-72)105-74 -64(93)61(90)58(87)51(42-79)99-74/h38,40,49-55,57-76,79-83,85,87-96H,4-37,39,41- 47H2,1-3H3,(H,77,84)(H,78,86)/b40-38+/t49-,50+,51?,52?,53?,54?,55?,57?,58-,59-,6 0-,61-,62+,63+,64?,65?,66?,67?,68+,69-,70+,71-,72-,73+,74-,75-,76?/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 )CCCCCCCCCCCCCCCCCCCCCCCCC)[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 106 Rings 5 Aromatic Rings 0 Rotatable Bonds 56   van der Waals Molecular Volume 1521.76 Topological Polar Surface Area 484.53 Hydrogen Bond Donors 18 Hydrogen Bond Acceptors 28   logP 12.17 Molar Refractivity 403.25