LIPID MAPS

Structure Database (LMSD)

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Systematic Name

(17S)-4,6-androstadiene-3,12-dione-17-carboxylic acid

Synonyms

LM ID

LMST02030258

Formula

C₂₀H₂₄O₄

Exact Mass

Calculate m/z

328.16746

Sum Composition

ST 20:5;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Strophanthus divaricatus (#62092)

Magnoliopsida (#3398)

Pregnane steroids from the twigs and leaves of Strophanthus divaricatus and their cytotoxic activities,
Tetrahedron Letts, 2022

DOI: 10.1016/j.tetlet.2022.153691

String Representations

InChiKey (Click to copy)

AFILPLGUKWMJRY-GHPQEMMVSA-N

InChi (Click to copy)

InChI=1S/C20H24O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)17(22)10-16(13)19/h3-4,9,13-16H,5-8,10H2,1-2H3,(H,23,24)/t13-,14-,15+,16-,19-,20-/m0/s1

SMILES (Click to copy)

C1CC(=O)C=C2C=C[C@@]3([H])[C@]4([H])CC[C@@](C(O)=O)([H])[C@@]4(C)C(=O)C[C@]3([H])[C@@]12C

Other Databases

PubChem CID

171118650

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 4

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 327.08

Topological Polar Surface Area 71.44

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 3.17

Molar Refractivity 88.13

Admin

Created at

29th Apr 2022

Updated at