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	LMSP0506AH08
Common Name	-
Systematic Name	GalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ- Cer(d18:1/26:1(17Z))
Synonyms	-
Exact Mass	2136.1817 (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	C100H177N5O43
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-3Galβ1-4Glc- (Isoglobo series) [SP0506]
PubChem Compound ID (CID)	44261875
InChIKey	QROJFOHQLJRLOC-VYUNFFBPSA-N
InChI	InChI=1S/C100H177N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34 -36-38-40-42-44-68(118)105-58(59(117)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2) 52-133-97-83(129)81(127)89(65(50-111)140-97)145-100-86(132)92(148-99-85(131)91(7 6(122)63(48-109)138-99)147-96-72(104-57(6)116)90(75(121)62(47-108)137-96)146-95- 70(102-55(4)114)79(125)74(120)61(46-107)136-95)77(123)67(142-100)53-134-93-71(10 3-56(5)115)80(126)87(64(49-110)139-93)144-98-84(130)82(128)88(66(51-112)141-98)1 43-94-69(101-54(3)113)78(124)73(119)60(45-106)135-94/h21-22,41,43,58-67,69-100,1 06-112,117,119-132H,7-20,23-40,42,44-53H2,1-6H3,(H,101,113)(H,102,114)(H,103,115 )(H,104,116)(H,105,118)/b22-21-,43-41+/t58-,59+,60?,61?,62?,63?,64?,65?,66?,67?, 69?,70?,71?,72?,73-,74-,75-,76-,77-,78+,79+,80+,81+,82+,83?,84?,85?,86?,87+,88-, 89+,90+,91-,92-,93+,94-,95?,96-,97+,98-,99?,100-/m0/s1
SMILES	CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@H]1O)O[C@H]1C(NC(C)=O)[C@H](OC(CO)[C@H]1O)O[C@ @H]1[C@H](O)C(CO)O[C@@H](O[C@@H]2[C@H](O)C(CO[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@ H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5NC(C)=O)[C@@H](O)C4O)[C@@H](O)C3NC(C)=O)O[C@ H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/ CCCCCCCCCCCCC)C(O)[C@@H]3O)C2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 148 Rings 8 Aromatic Rings 0 Rotatable Bonds 67   van der Waals Molecular Volume 2054.17 Topological Polar Surface Area 754.80 Hydrogen Bond Donors 27 Hydrogen Bond Acceptors 43   logP 11.00 Molar Refractivity 545.00