Structure Database (LMSD)

O H H H OH HO
Systematic Name
3β,6α-dihydroxy-5α-androst-9(11)-en-17-one
Synonyms
LM ID
LMST02020109
Formula
C19H28O3
Exact Mass
Calculate m/z
304.203845
Sum Composition
ST 19:2;O3
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)
XPZLHFVJJIIHPB-JBKBKXHMSA-N
InChi (Click to copy)
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h6,11-13,15-16,20-21H,3-5,7-10H2,1-2H3/t11-,12-,13-,15+,16-,18+,19-/m0/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)C(=O)CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@@]2([H])C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asterias forbesi (#7603)
Asteroidea (#7588)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
52931506

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 308.91
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.42
Molar Refractivity 85.13

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Created at
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Updated at
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