Structure Database (LMSD)

Common Name
diginatin
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]-12β,14,16β-trihydroxy-5β-card-20(22)-enolide
Synonyms
  • Diginatigenin 3-O-tridigitoxoside
  • Diginatin
LM ID
LMST01120012
Formula
C41H64O15
Exact Mass
Calculate m/z
796.424525
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
AASCKLXRKILUGL-KDVLELMDSA-N
InChi (Click to copy)
InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,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])C[C@@H](O)[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
C08861
CHEBI ID
27614
PubChem CID
441855

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 8
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 745.55
Topological Polar Surface Area 231.57
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 6.06
Molar Refractivity 202.68

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Updated at
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