In-Silico Structure Database (LMISSD)

OH O O HO OH OH O O HO OH O OH O HO HO NH OH O HO O OH H OH O NH H O
Systematic Name
GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0502AB01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1226.749943
Formula
C60H110N2O23
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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)
BLRBAJXLYBVISP-OJJBHJEMSA-N
InChi (Click to copy)
InChI=1S/C60H110N2O23/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(68)38(62-44(69)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-78-58-51(75)49(73)54(42(34-65)81-58)83-59-52(76)50(74)55(43(35-66)82-59)84-60-53(77)56(47(71)41(33-64)80-60)85-57-45(61-37(3)67)48(72)46(70)40(32-63)79-57/h28,30,38-43,45-60,63-66,68,70-77H,4-27,29,31-36H2,1-3H3,(H,61,67)(H,62,69)/b30-28+/t38-,39+,40?,41?,42?,43?,45?,46-,47-,48+,49+,50+,51?,52?,53?,54+,55-,56-,57-,58+,59-,60?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@@H]2[C@H](O)C(O)[C@@H](OC2CO)O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O

References

Other Databases

PubChem CID
44260172

Calculated Physicochemical Properties

Heavy Atoms 85
Rings 4
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 1213.37
Topological Polar Surface Area 403.31
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 23
logP 8.73
Molar Refractivity 321.40