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(d18:1/26:0)
LM ID
LMSP0502AA06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1163.827069
Formula

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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)
YWHNDSBMLSKIRV-XRLVCMJYSA-N
InChi (Click to copy)
InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+/t45-,46+,47?,48?,49?,51-,52-,53+,54+,55?,56?,57?,58+,59-,60+,61?,62-/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)CCCCCCCCCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 81
Rings 3
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1208.02
Topological Polar Surface Area 313.22
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 12.94
Molar Refractivity 320.29