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	LMSP0503AP02
Common Name	-
Systematic Name	GalNAcβ1-4(Galα1-3Galβ1-4GlcNAcβ1-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms	-
Exact Mass	1619.9134 (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	C76H137N3O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	GalNAcβ1-4Galβ1-4Glc- (Ganglio series) [SP0503]
PubChem Compound ID (CID)	44260605
InChIKey	OTUSZHQJAZMUMC-SWESEFCCSA-N
InChI	InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(89)79-4 4(45(88)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-101-73-63(98)61(96)67(50(39 -84)106-73)109-76-65(100)70(68(51(40-85)107-76)110-71-53(77-42(3)86)58(93)55(90) 46(35-80)102-71)112-72-54(78-43(4)87)59(94)66(49(38-83)105-72)108-75-64(99)69(57 (92)48(37-82)104-75)111-74-62(97)60(95)56(91)47(36-81)103-74/h31,33,44-51,53-76, 80-85,88,90-100H,5-30,32,34-41H2,1-4H3,(H,77,86)(H,78,87)(H,79,89)/b33-31+/t44-, 45+,46?,47?,48?,49?,50?,51?,53?,54?,55-,56-,57-,58+,59+,60-,61+,62?,63?,64?,65?, 66+,67+,68-,69-,70+,71-,72-,73+,74-,75-,76-/m0/s1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1[C@H](O[C@@H]2OC(CO)[C@@H](O[C@@H ]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3O)[C@H](O)C2NC(C)=O)C( O)[C@@H](OC1CO)O[C@@H]1C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C /CCCCCCCCCCCCC)C(O)[C@H]1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 112 Rings 6 Aromatic Rings 0 Rotatable Bonds 52   van der Waals Molecular Volume 1561.71 Topological Polar Surface Area 574.62 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 8.73 Molar Refractivity 413.60