Structure Database (LMSD)

Common Name
3,17-dihydroxy-9,10-seco-androsta-1,3,5(10)-triene-9-one
Systematic Name
3,17β-dihydroxy-9,10-seco-androsta-1,3,5(10)-triene-9-one
Synonyms
  • 3,17-DHSA
LM ID
LMST02020115
Formula
C19H26O3
Exact Mass
Calculate m/z
302.188195
Sum Composition
ST 19:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
KNUPPCXYOSQLJL-CAMMJAKZSA-N
InChi (Click to copy)
InChI=1S/C19H26O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,18,20,22H,4,6-10H2,1-2H3/t15-,16-,18-,19-/m0/s1
SMILES (Click to copy)
C1C(C)=C(CC[C@@]2([H])[C@]3([H])CC[C@H](O)[C@@]3(C)CCC2=O)C=C(O)C=1

Other Databases

PubChem CID
73242222
SwissLipids ID
SLM:000485320

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 305.09
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.68
Molar Refractivity 86.25

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Updated at
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