In-Silico Structure Database (LMISSD)

OH O O HO OH O OH O HO HO OH OH O O HO OH H OH O NH H
Systematic Name
Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
LM ID
LMSP0502AA05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1135.795769
Formula
C60H113NO18
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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)
MRVRZXMLIKCXOT-YCQXZRAVSA-N
InChi (Click to copy)
InChI=1S/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+/t43-,44+,45?,46?,47?,49-,50-,51+,52+,53?,54?,55?,56+,57-,58+,59?,60-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260168

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 3
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 1173.42
Topological Polar Surface Area 313.22
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 12.16
Molar Refractivity 311.05