LIPID MAPS

Structure Database (LMSD)

Common Name

9,11alpha-epoxypregn-4-ene-3,20-dione

Systematic Name

9,11α-dihydrooxireno[2',3':9,11]pregn-4-ene-3,20-dione

Synonyms

9,11alpha-Epoxypregn-4-ene-3,20-dione

LM ID

LMST02030160

Status

Active

Exact Mass

Calculate m/z

328.203845

Formula

C₂₁H₂₈O₃

Abbrev

ST 21:4;O3

Show lipids differing only in stereochemistry/bond geometry

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MDLMOL SDF CSV TSV

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

FFMULFMLARAIRH-OUZKAEIWSA-N

InChi (Click to copy)

InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1

SMILES (Click to copy)

C1CC2[C@@](C)([C@@]34O[C@@H]3C[C@@]3([C@H](CC[C@@]3([H])[C@]14[H])C(=O)C)C)CCC(=O)C=2

References

Other Databases

KEGG ID

C04379

CHEBI ID

17206

PubChem CID

440316

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 5

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 328.51

Topological Polar Surface Area 46.67

Hydrogen Bond Donors 0

Hydrogen Bond Acceptors 3

logP 4.43

Molar Refractivity 91.40

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