Structure Database (LMSD)

Common Name
3,17-dihydroxy-5,9-dioxo-4,5-9,10-diseco-androsta-1(10),2-dien-4-oic acid
Systematic Name
3,17β-dihydroxy-5,9-dioxo-4,5-9,10-diseco-androsta-1(10),2-dien-4-oic acid
Synonyms
LM ID
LMST02020117
Status
Active
Exact Mass
Calculate m/z
350.17294
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)
VFZJOUAHKAQPBP-VQFZKUMASA-N
InChi (Click to copy)
InChI=1S/C19H26O6/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/h3,6,12-13,17,22-23H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3-,16-6+/t12-,13-,17-,19-/m0/s1
SMILES (Click to copy)
C(=C(/C)\C(=O)CC[C@@]1([H])[C@]2([H])CC[C@H](O)[C@@]2(C)CCC1=O)\C=C(/C(O)=O)\O

References

Reference
Po-Hsiang Wang, Yann-Lii Leu, Wael Ismail, Sen-Lin Tang,
Ching-Yen Tsai, Hsing-Ju Chen, Ann-Tee Kao, and Yin-Ru Chiang
Anaerobic and aerobic cleavage of the steroid core ring structure
by Steroidobacter denitrificans
J. Lipid Res. 2013 54:(5) 1493-1504

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Steroidobacter denitrificans (#465721)
Gammaproteobacteria (#1236)
Anaerobic and aerobic cleavage of the steroid core ring structure by Steroidobacter denitrificans.,
J Lipid Res, 2013
Pubmed ID: 23458847

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 352.08
Topological Polar Surface Area 111.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.85
Molar Refractivity 91.43

Admin

Created at
-
Updated at
-