LIPID MAPS

Structure Database (LMSD)

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Common Name

Saringosterone

Systematic Name

24-vinyl,24-hydroxy-cholest-4-ene-3-one

Synonyms

LM ID

LMST01040271

Formula

C₂₉H₄₆O₂

Exact Mass

Calculate m/z

426.34978

Sum Composition

ST 29:3;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

DGOPXDHPAMGEFE-GGRDDZGFSA-N

InChi (Click to copy)

InChI=1S/C29H46O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,18-20,23-26,31H,1,8-17H2,2-6H3/t20-,23+,24-,25+,26+,27+,28-,29?/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)(C=C)C(C)C)CC[C@@]4([H])[C@]3([H])CCC2=CC(=O)C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Sargassum (#3015)

Phaeophyceae (#2870)

The structural determination of a new steroidal metabolite from the brown alga Sargassum asperifolium.,
Z Naturforsch C J Biosci, 2003

Pubmed ID: 12872924

Other Databases

PubChem CID

91222958

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 470.48

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 7.41

Molar Refractivity 129.09

Admin

Created at

15th Mar 2021

Updated at