LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

16alpha-hydroxy-5beta-pregnan-3,20-dione

Systematic Name

16α-hydroxy-5β-pregnan-3,20-dione

Synonyms

5 beta-pregnan-16alpha-ol-3,20-dione

LM ID

LMST02030314

Formula

C₂₁H₃₂O₃

Exact Mass

Calculate m/z

332.235145

Sum Composition

ST 21:2;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

LNEQZQKOSDQBNG-DWYLCOOCSA-N

InChi (Click to copy)

InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13,15-19,24H,4-11H2,1-3H3/t13-,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@H](O)C[C@@]4([H])[C@]13[H])C)CCC(=O)C2

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

Other Databases

PubChem CID

171117843

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 4

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 343.51

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 4.06

Molar Refractivity 92.81

Admin

Created at

5th Dec 2023

Updated at