Structure Database (LMSD)

HO OH OH O O H H OH H
Common Name
antiogenin
Systematic Name
3β,5,12β,14-tetrahydroxy-5β-card-20(22)-enolide
Synonyms
LM ID
LMST01120007
Formula
C23H34O6
Exact Mass
Calculate m/z
406.23554
Sum Composition
ST 23:3;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
ULRMPWVHLRZNOY-CFVFHYIWSA-N
InChi (Click to copy)
InChI=1S/C23H34O6/c1-20-6-3-14(24)11-22(20,27)7-4-16-17(20)10-18(25)21(2)15(5-8-23(16,21)28)13-9-19(26)29-12-13/h9,14-18,24-25,27-28H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21-,22-,23-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@](O)(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@@]2(C)[C@]3(O)CC[C@]2([H])C2COC(=O)C=2)C[C@@H](O)C1

References

Other Databases

CHEBI ID
38405
PubChem CID
12306712

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 392.12
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.12
Molar Refractivity 107.11

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Created at
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Updated at
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