Structure Database (LMSD)

Systematic Name
3,4-dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
Synonyms
LM ID
LMST02020062
Status
Active
Exact Mass
Calculate m/z
316.16746
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)
YUHVBHDSVLKFNI-NJSLBKSFSA-N
InChi (Click to copy)
InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CCC(=O)[C@@]1(C)CCC(=O)[C@@]2([H])CCC1=C(C)C=CC(O)=C1O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 311.24
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.30
Molar Refractivity 86.40

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Updated at
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