Structure Database (LMSD)

OH HO O O O H HO H
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
Formula
C19H26O6
Exact Mass
Calculate m/z
350.17294
Sum Composition
ST 19:3;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C19 steroids (androgens) and derivatives [ST0202]

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

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
186108
PubChem CID
73242224

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
-