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	LMSP0506AJ07
Common Name	-
Systematic Name	GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ- Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	1905.0711 (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	C90H160N4O38
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261890
InChIKey	ZJHKCBXHBYMCJZ-PSXGLHPNSA-N
InChI	InChI=1S/C90H160N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35- 37-39-41-62(105)94-53(54(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-119-87 -75(115)73(113)81(59(46-99)125-87)130-90-78(118)83(132-89-77(117)82(68(108)57(44 -97)123-89)131-86-64(92-51(4)102)71(111)67(107)56(43-96)122-86)69(109)61(127-90) 49-120-84-65(93-52(5)103)72(112)79(58(45-98)124-84)129-88-76(116)74(114)80(60(47 -100)126-88)128-85-63(91-50(3)101)70(110)66(106)55(42-95)121-85/h20-21,38,40,53- 61,63-90,95-100,104,106-118H,6-19,22-37,39,41-49H2,1-5H3,(H,91,101)(H,92,102)(H, 93,103)(H,94,105)/b21-20-,40-38+/t53-,54+,55?,56?,57?,58?,59?,60?,61?,63?,64?,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-/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)CCCCCCCCCCCCC/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]5O C(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 132 Rings 7 Aromatic Rings 0 Rotatable Bonds 61   van der Waals Molecular Volume 1841.22 Topological Polar Surface Area 664.71 Hydrogen Bond Donors 24 Hydrogen Bond Acceptors 38   logP 10.54 Molar Refractivity 488.49