In-Silico Structure Database (LMISSD)

HO O OH OH O O HO OH OH O O HO O O OH OH HO OH OH HO HO O OH O H OH O NH H O
Systematic Name
Fucα1-2Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0502AU02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1359.812604
Formula
C66H121NO27
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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)
XXDSAQUQSXFMQA-BURJOUMVSA-N
InChi (Click to copy)
InChI=1S/C66H121NO27/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(73)67-40(41(72)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-85-62-55(82)52(79)58(44(36-70)89-62)91-64-56(83)53(80)59(45(37-71)90-64)92-65-57(84)60(49(76)43(35-69)87-65)93-66-61(51(78)48(75)42(34-68)88-66)94-63-54(81)50(77)47(74)39(3)86-63/h30,32,39-45,47-66,68-72,74-84H,4-29,31,33-38H2,1-3H3,(H,67,73)/b32-30+/t39?,40-,41+,42?,43?,44?,45?,47+,48-,49-,50?,51-,52+,53+,54-,55?,56?,57?,58+,59-,60-,61?,62+,63+,64-,65?,66+/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@@H]2C(CO)O[C@H](O[C@H]3C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]3O)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O

References

Other Databases

PubChem CID
44260325

Calculated Physicochemical Properties

Heavy Atoms 94
Rings 5
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 1331.61
Topological Polar Surface Area 455.43
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 27
logP 9.65
Molar Refractivity 352.82