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	LMSP0502AF07
Common Name	-
Systematic Name	Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms	-
Exact Mass	1701.9917 (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	C82H147N3O33
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Galα1-4Galβ1-4Glc- (Globo series) [SP0502]
PubChem Compound ID (CID)	44260210
InChIKey	QVLKRVULEXYJEP-JJLLHORMSA-N
InChI	InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-3 6-38-40-58(94)85-50(51(93)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-107-79-70 (104)67(101)73(55(44-89)112-79)115-81-71(105)68(102)74(56(45-90)113-81)116-82-72 (106)76(63(97)54(43-88)111-82)118-78-60(84-49(4)92)75(117-80-69(103)66(100)62(96 )53(42-87)110-80)64(98)57(114-78)47-108-77-59(83-48(3)91)65(99)61(95)52(41-86)10 9-77/h19-20,37,39,50-57,59-82,86-90,93,95-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83 ,91)(H,84,92)(H,85,94)/b20-19-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,6 1+,62-,63-,64-,65+,66-,67+,68+,69?,70?,71?,72?,73+,74-,75+,76-,77+,78-,79+,80-,8 1-,82?/m0/s1
SMILES	CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H](O)C(CO[C@@H]2OC(CO)[C@@ H](O)[C@H](O)C2NC(C)=O)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@H]2C(CO)O[C@@H](O [C@@H]3C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCC CCCCCCC)C(O)[C@H]3O)C(O)[C@H]2O)C1O
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 118 Rings 6 Aromatic Rings 0 Rotatable Bonds 57   van der Waals Molecular Volume 1662.87 Topological Polar Surface Area 574.62 Hydrogen Bond Donors 21 Hydrogen Bond Acceptors 33   logP 10.85 Molar Refractivity 441.21