LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Neridienone A

Systematic Name

12β-hydroxypregna-4,6,16-triene-3,20-dione

Synonyms

LM ID

LMST02030260

Formula

C₂₁H₂₆O₃

Exact Mass

Calculate m/z

326.188195

Sum Composition

ST 21:5;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

UYGZZVKOVWATFR-GGLFOPPFSA-N

InChi (Click to copy)

InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

100630

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 4

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 335.59

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 3.68

Molar Refractivity 92.66

Admin

Created at

29th Apr 2022

Updated at