Structure Database (LMSD)

Common Name
gitoxin
Systematic Name
3β-[2,6-dideoxy-β-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-β-D-ribo-hexopyranosyloxy]-14,16β-dihydroxy-5β-card-20(22)-enolide
Synonyms
  • Gitoxigenin 3-O-tridigitoxoside
  • Gitoxin
LM ID
LMST01120017
Formula
C41H64O14
Exact Mass
Calculate m/z
780.42961
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cardanolides and derivatives [ST0112]

String Representations

InChiKey (Click to copy)
LKRDZKPBAOKJBT-CNPIRKNPSA-N
InChi (Click to copy)
InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@]3(O)C[C@H](O)[C@]2([H])C2=CC(=O)OC2)C[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)C4)[C@@H](C)O3)[C@@H](O)C2)C1

Other Databases

KEGG ID
C08866
CHEBI ID
28503
PubChem CID
91540

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 8
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 736.76
Topological Polar Surface Area 211.34
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 6.80
Molar Refractivity 200.78

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Created at
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Updated at
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