LIPID MAPS

Structure Database (LMSD)

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Common Name

Neridienone B

Systematic Name

20S,21-dihydroxypregna-4,6-diene-3,12-dione

Synonyms

LM ID

LMST02030261

Formula

C₂₁H₂₈O₄

Exact Mass

Calculate m/z

344.19876

Sum Composition

ST 21:4;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

NCBLKWGLSQARQJ-BJSXQCTJSA-N

InChi (Click to copy)

InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1

SMILES (Click to copy)

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

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Nerium oleander (#63479)

Magnoliopsida (#3398)

Pregnanes in the root bark of Nerium odorum,
Phytochemistry, 1976

DOI: 10.1016/S0031-9422(00)97469-7

Other Databases

PubChem CID

44418781

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 4

Aromatic Rings

Rotatable Bonds 2

Van der Waals Molecular Volume 347.02

Topological Polar Surface Area 74.60

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 3.01

Molar Refractivity 94.59

Admin

Created at

29th Apr 2022

Updated at