LIPID MAPS

Structure Database (LMSD)

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Common Name

Bolasterone

Systematic Name

17β-hydroxy-7α,17-dimethylandrost-4-en-3-one

Synonyms

LM ID

LMST02020017

Formula

C₂₁H₃₂O₂

Exact Mass

Calculate m/z

316.240231

Sum Composition

ST 21:2;O2

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

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Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

synthetic construct (#32630)

CLINICAL EVALUATION OF A NEW ANABOLIC AGENT 7-ALPHA,17-ALPHA-DIMETHYLTESTOSTERONE (BOLASTERONE).,
Clin Pharmacol Ther, 1963

Pubmed ID: 14079251

String Representations

InChiKey (Click to copy)

IVFYLRMMHVYGJH-VLOLGRDOSA-N

InChi (Click to copy)

InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@](C)(O)CC[C@@]4([H])[C@]3([H])[C@H](C)CC2=CC(=O)C1

Other Databases

Wikipedia

Bolasterone

KEGG ID

C14475

HMDB ID

HMDB0006048

CHEBI ID

34583

LIPIDBANK ID

SST0147

PubChem CID

102146

Calculated Physicochemical Properties

Heavy Atoms 23

Rings 4

Aromatic Rings 0

Rotatable Bonds 0

Van der Waals Molecular Volume 334.72

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 4.80

Molar Refractivity 92.39

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Created at

Updated at

11th Mar 2021