LIPID MAPS

Structure Database (LMSD)

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Common Name

7beta,15beta-dihydroxy-5beta-pregnan-3,20-dione

Systematic Name

7β,15β-dihydroxy-5β-pregnan-3,20-dione

Synonyms

5beta-pregnan-7beta,15beta-diol-3,20-dione

LM ID

LMST02030312

Formula

C₂₁H₃₂O₄

Exact Mass

Calculate m/z

348.23006

Sum Composition

ST 21:2;O4

Status

Active

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

Necrophila americana (#219407)

Insecta (#50557)

Defensive steroids from a carrion beetle (Silpha americana).,
Experientia, 1985

Pubmed ID: 3987876

String Representations

InChiKey (Click to copy)

DVDZWNOINHJNHL-WTHPYXGCSA-N

InChi (Click to copy)

InChI=1S/C21H32O4/c1-11(22)15-10-17(25)19-18-14(5-7-21(15,19)3)20(2)6-4-13(23)8-12(20)9-16(18)24/h12,14-19,24-25H,4-10H2,1-3H3/t12-,14-,15+,16-,17+,18-,19-,20-,21+/m0/s1

SMILES (Click to copy)

[C@H]1(O)C[C@@]2([H])[C@@](C)([C@@]3([H])CC[C@@]4([C@@H](C(=O)C)C[C@@H](O)[C@@]4([H])[C@]13[H])C)CCC(=O)C2

Other Databases

PubChem CID

163032535

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 4

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 352.30

Topological Polar Surface Area 74.60

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 3.32

Molar Refractivity 94.71

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Created at

5th Dec 2023

Updated at