LIPID MAPS

Structure Database (LMSD)

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Systematic Name

20β,21-dihydroxypregna-4,6-dien-3-one

Synonyms

LM ID

LMST02030253

Formula

C₂₁H₃₀O₃

Exact Mass

Calculate m/z

330.219495

Sum Composition

ST 21:3;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

JBBQODJWAVJGOY-UJPCIWJBSA-N

InChi (Click to copy)

InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3-4,11,15-19,22,24H,5-10,12H2,1-2H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1

SMILES (Click to copy)

C1CC(=O)C=C2C=C[C@@]3([H])[C@]4([H])CC[C@H]([C@H](CO)O)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Pergularia tomentosa (#264979)

Magnoliopsida (#3398)

Cardenolide glycosides from Pergularia tomentosa and their proapoptotic activity in Kaposi's sarcoma cells.,
J Nat Prod, 2006

Pubmed ID: 16989527

Other Databases

PubChem CID

11645629

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 4

Aromatic Rings

Rotatable Bonds 2

Van der Waals Molecular Volume 340.87

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 3.83

Molar Refractivity 94.20

Admin

Created at

11th Jan 2022

Updated at