LIPID MAPS

Structure Database (LMSD)

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Common Name

Turranin E

Systematic Name

Methyl 3β,6β-dihydroxy-23-bisnor-5α-cholan-22-oate

Synonyms

LM ID

LMST04050022

Formula

C₂₃H₃₈O₄

Exact Mass

Calculate m/z

378.277011

Sum Composition

ST 23:1;O4

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Turraea pubescens (#1382023)

Magnoliopsida (#3398)

New steroids and sesquiterpene from Turraea pubescens.,
Fitoterapia, 2013

Pubmed ID: 23856090

DOI: 10.1016/j.fitote.2013.07.006

String Representations

InChiKey (Click to copy)

YEMRFOKPXWEDMV-YDUISJPXSA-N

InChi (Click to copy)

InChI=1S/C23H38O4/c1-13(21(26)27-4)16-5-6-17-15-12-20(25)19-11-14(24)7-9-23(19,3)18(15)8-10-22(16,17)2/h13-20,24-25H,5-12H2,1-4H3/t13?,14-,15-,16+,17-,18-,19+,20+,22+,23+/m0/s1

SMILES (Click to copy)

C1C[C@H](O)C[C@]2([H])[C@H](O)C[C@@]3([H])[C@]4([H])CC[C@H](C(C)C(OC)=O)[C@@]4(C)CC[C@]3([H])[C@@]12C

Calculated Physicochemical Properties

Heavy Atoms 27

Rings 4

Aromatic Rings

Rotatable Bonds 3

Van der Waals Molecular Volume 389.54

Topological Polar Surface Area 66.76

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 4.36

Molar Refractivity 104.82

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Created at

9th May 2024

Updated at