Structure Database (LMSD)

Systematic Name
3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10)E,2Z-dien-4-oic acid
Synonyms
  • (1E,2Z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid
LM ID
LMST02020118
Status
Active
Exact Mass
Calculate m/z
348.15729
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HRJXKKSJPNWKCP-UNXDAHLPSA-N
InChi (Click to copy)
InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3+,16-6-/t12-,13-,19-/m0/s1
SMILES (Click to copy)
C(C(/C(/C)=C/C=C(\O)/C(=O)O)=O)C[C@]1([H])C(=O)CC[C@]2(C)C(=O)CC[C@]21[H]

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 349.44
Topological Polar Surface Area 108.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.77
Molar Refractivity 89.91

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Created at
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Updated at
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