LIPID MAPS

Structure Database (LMSD)

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Common Name

3alpha,15beta-dihydroxy-5beta-pregnan-20-one

Systematic Name

3α,15β-dihydroxy-5β-pregnan-20-one

Synonyms

5beta-pregnan-3alpha, 15beta-diol-20-one

LM ID

LMST02030311

Formula

C₂₁H₃₄O₃

Exact Mass

Calculate m/z

334.250795

Sum Composition

ST 21:1;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

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)

QQVGVJQPAJHUGT-KIMCTKHYSA-N

InChi (Click to copy)

InChI=1S/C21H34O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14-,15-,16+,17-,18-,19-,20+,21-/m1/s1

SMILES (Click to copy)

C1C[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)CC[C@@H](O)C2

Other Databases

PubChem CID

171117841

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 4

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 346.15

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 4.14

Molar Refractivity 94.32

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Created at

5th Dec 2023

Updated at