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	LMSP0506AJ08
Common Name	-
Systematic Name	GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ- Cer(d18:1/26:1(17Z))
Synonyms	-
Exact Mass	1933.1024 (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	C92H164N4O38
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261891
InChIKey	XBVTVLVYZPNKCG-GFQPJLPWSA-N
InChI	InChI=1S/C92H164N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33- 35-37-39-41-43-64(107)96-55(56(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50- 121-89-77(117)75(115)83(61(48-101)127-89)132-92-80(120)85(134-91-79(119)84(70(11 0)59(46-99)125-91)133-88-66(94-53(4)104)73(113)69(109)58(45-98)124-88)71(111)63( 129-92)51-122-86-67(95-54(5)105)74(114)81(60(47-100)126-86)131-90-78(118)76(116) 82(62(49-102)128-90)130-87-65(93-52(3)103)72(112)68(108)57(44-97)123-87/h20-21,4 0,42,55-63,65-92,97-102,106,108-120H,6-19,22-39,41,43-51H2,1-5H3,(H,93,103)(H,94 ,104)(H,95,105)(H,96,107)/b21-20-,42-40+/t55-,56+,57?,58?,59?,60?,61?,62?,63?,65 ?,66?,67?,68-,69-,70-,71-,72+,73+,74+,75+,76+,77?,78?,79?,80?,81+,82-,83+,84-,85 -,86+,87-,88-,89+,90-,91?,92-/m0/s1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H]( OCC3O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H ](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C(O)[C@@H](O[C@H]4OC(CO)[C@H](O)[C@H](O[C@@H] 5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O)[C@H]3O)C(NC(C)=O)[C@H]2O)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 134 Rings 7 Aromatic Rings 0 Rotatable Bonds 63   van der Waals Molecular Volume 1875.82 Topological Polar Surface Area 664.71 Hydrogen Bond Donors 24 Hydrogen Bond Acceptors 38   logP 11.32 Molar Refractivity 497.72