Structure Database (LMSD)

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

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

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