In-Silico Structure Database (LMISSD)

NH HO NH O OH O HO O HO OH O O O OH O OH O HO HO OH O OH OH O N H O OH O H OH O NH H HO OH O O HO OH OH O O OH O
Systematic Name
GalNAcα1-3GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0502AT01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1794.961516
Formula
C82H146N4O38
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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)
UWUHROOSIZPQSH-QFDBYPNUSA-N
InChi (Click to copy)
InChI=1S/C82H146N4O38/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(97)45(86-54(98)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-111-79-67(108)64(105)70(51(38-91)116-79)119-81-68(109)65(106)71(52(39-92)117-81)120-82-69(110)75(124-78-56(84-43(4)95)73(60(101)49(36-89)114-78)122-76-55(83-42(3)94)62(103)58(99)47(34-87)112-76)72(53(40-93)118-82)121-77-57(85-44(5)96)74(61(102)50(37-90)113-77)123-80-66(107)63(104)59(100)48(35-88)115-80/h30,32,45-53,55-82,87-93,97,99-110H,6-29,31,33-41H2,1-5H3,(H,83,94)(H,84,95)(H,85,96)(H,86,98)/b32-30+/t45-,46+,47?,48?,49?,50?,51?,52?,53?,55?,56?,57?,58-,59-,60-,61-,62+,63-,64+,65+,66?,67?,68?,69?,70+,71-,72-,73+,74+,75+,76?,77-,78-,79+,80-,81-,82?/m0/s1
SMILES (Click to copy)
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@H]2OC(CO)[C@@H](O)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C2NC(C)=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@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)C1O

References

Other Databases

PubChem CID
44260316

Calculated Physicochemical Properties

Heavy Atoms 124
Rings 7
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1705.46
Topological Polar Surface Area 664.71
Hydrogen Bond Donors 24
Hydrogen Bond Acceptors 38
logP 7.64
Molar Refractivity 451.64