In-Silico Structure Database (LMISSD)

HO O NH OH O HO O OH O OH O O HO OH OH O OH O HO HO N H O HO HO OH O O H OH O NH H OH O O HO OH O
Systematic Name
Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0502AF08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1730.022992
Formula
C84H151N3O33
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

String Representations

InChiKey (Click to copy)
LQONTBWCXKCKPL-VSKQLSEHSA-N
InChi (Click to copy)
InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(96)87-52(53(95)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-109-81-72(106)69(103)75(57(46-91)114-81)117-83-73(107)70(104)76(58(47-92)115-83)118-84-74(108)78(65(99)56(45-90)113-84)120-80-62(86-51(4)94)77(119-82-71(105)68(102)64(98)55(44-89)112-82)66(100)59(116-80)49-110-79-61(85-50(3)93)67(101)63(97)54(43-88)111-79/h19-20,39,41,52-59,61-84,88-92,95,97-108H,5-18,21-38,40,42-49H2,1-4H3,(H,85,93)(H,86,94)(H,87,96)/b20-19-,41-39+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68-,69+,70+,71?,72?,73?,74?,75+,76-,77+,78-,79+,80-,81+,82-,83-,84?/m0/s1
SMILES (Click to copy)
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)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]3O)C(O)[C@H]2O)C1O

References

Other Databases

PubChem CID
44260211

Calculated Physicochemical Properties

Heavy Atoms 120
Rings 6
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1697.47
Topological Polar Surface Area 574.62
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 11.63
Molar Refractivity 450.44