Structure Database (LMSD)

Common Name
adonitoxigenin
Systematic Name
3β,14,16β-trihydroxy-19-oxo-5β-card-20(22)-enolide
Synonyms
  • Glaucorigenin
LM ID
LMST01120009
Formula
C23H32O6
Exact Mass
Calculate m/z
404.21989
Sum Composition
ST 23:4;O6
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)
IMQSXGFUSQSPIM-IMLMFIFQSA-N
InChi (Click to copy)
InChI=1S/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1
SMILES (Click to copy)
C1[C@@]2(C=O)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@]2(C)[C@@]([H])(C4COC(=O)C=4)[C@@H](O)C[C@]32O)C[C@@H](O)C1

Other Databases

CHEBI ID
46615
PubChem CID
15558376

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 389.48
Topological Polar Surface Area 106.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.90
Molar Refractivity 105.53

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Updated at
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