LIPID MAPS

Structure Database (LMSD)

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Systematic Name

6β-hydroxypregn-4-ene-3,11,20-trione

Synonyms

LM ID

LMST02030347

Formula

C₂₁H₂₈O₄

Exact Mass

Calculate m/z

344.198761

Sum Composition

ST 21:4;O4

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Mucor (#4830)

Mucoromycetes (#2212703)

Biocatalyst mediated production of 6β,11α-dihydroxy derivatives of 4-ene-3-one steroids.,
Steroids, 2013

Pubmed ID: 23985409

DOI: 10.1016/j.steroids.2013.08.004

String Representations

InChiKey (Click to copy)

OQHBUJSFKDUFCW-VTPSHUEJSA-N

InChi (Click to copy)

InChI=1S/C21H28O4/c1-11(22)14-4-5-15-13-9-17(24)16-8-12(23)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h8,13-15,17,19,24H,4-7,9-10H2,1-3H3/t13-,14+,15-,17+,19+,20-,21+/m0/s1

SMILES (Click to copy)

C1[C@@H](O)C2[C@@](C)([C@@]3([H])C(=O)C[C@@]4([C@H](CC[C@@]4([H])[C@]13[H])C(=O)C)C)CCC(=O)C=2

Other Databases

PubChem CID

222800

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 4

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 347.02

Topological Polar Surface Area 71.44

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 3.16

Molar Refractivity 93.17

Admin

Created at

13th May 2026

Updated at