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	LMSP0506AL02
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1660.9400 (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	C78H140N4O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261901
InChIKey	NUYVWFNAALBVHB-CQVMNGFXSA-N
InChI	InChI=1S/C78H140N4O33/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(92)82- 46(47(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-104-76-66(101)65(100)69(52 (40-87)110-76)112-78-68(103)72(62(97)53(111-78)42-105-73-55(79-43(3)88)63(98)58( 93)48(36-83)106-73)115-77-67(102)71(61(96)51(39-86)109-77)114-75-57(81-45(5)90)7 0(60(95)50(38-85)108-75)113-74-56(80-44(4)89)64(99)59(94)49(37-84)107-74/h32,34, 46-53,55-78,83-87,91,93-103H,6-31,33,35-42H2,1-5H3,(H,79,88)(H,80,89)(H,81,90)(H ,82,92)/b34-32+/t46-,47+,48?,49?,50?,51?,52?,53?,55?,56?,57?,58+,59-,60-,61-,62- ,63+,64+,65+,66?,67?,68?,69+,70+,71-,72-,73+,74?,75-,76+,77?,78-/m0/s1
SMILES	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C @@H](O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](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)C4NC(C)=O)C3O)C2O)[C@H](O)C 1O)[C@H](O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 115 Rings 6 Aromatic Rings 0 Rotatable Bonds 53   van der Waals Molecular Volume 1604.67 Topological Polar Surface Area 583.49 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 8.88 Molar Refractivity 425.20