Structure Database (LMSD)

Systematic Name
Fucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0506AA08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1307.869329
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
AOCVFIQPWHHXHO-CASWUFFGSA-N
InChi (Click to copy)
InChI=1S/C68H125NO22/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-52(74)69-47(48(73)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-84-65-60(82)58(80)62(51(44-72)88-65)89-67-61(83)63(55(77)50(43-71)86-67)90-68-64(57(79)54(76)49(42-70)87-68)91-66-59(81)56(78)53(75)46(3)85-66/h18-19,38,40,46-51,53-68,70-73,75-83H,4-17,20-37,39,41-45H2,1-3H3,(H,69,74)/b19-18-,40-38+/t46-,47+,48-,49-,50-,51-,53-,54+,55+,56-,57+,58-,59+,60-,61-,62-,63+,64-,65-,66-,67+,68-/m1/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 91
Rings 4
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1331.98
Topological Polar Surface Area 374.21
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 23
logP 13.00
Molar Refractivity 353.98

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Created at
-
Updated at
26th Jul 2021