Structure Database (LMSD)

Common Name
poststerone
Systematic Name
2β,3β,14-trihydroxy-5β-pregn-7-ene-6,20-dione
Synonyms
  • Poststerone
LM ID
LMST02030165
Status
Active
Exact Mass
Calculate m/z
362.209325
Formula
C21H30O5
Abbrev
ST 21:3;O5
Show lipids differing only in stereochemistry/bond geometry
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

String Representations

InChiKey (Click to copy)
VNLQNGYIXVTQRR-NQPIQAHSSA-N
InChi (Click to copy)
InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(C(=O)C=C3[C@]2([H])CC[C@]2(C)[C@@]([H])(C(=O)C)CC[C@@]32O)C[C@@H](O)[C@H]1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cyathula capitata (#2152776)
Magnoliopsida (#3398)
Poststerone, a metabolite of insect metamorphosing substances from Cyathula capitata.,
Steroids, 1970
Pubmed ID: 5496441

Other Databases

KEGG ID
C08837
CHEBI ID
27709
PubChem CID
441835

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 358.45
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.64
Molar Refractivity 96.66

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Created at
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Updated at
21st Jun 2021