LIPID MAPS

Structure Database (LMSD)

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Systematic Name

22S-hydroxy-5α-campestan-3-one

Synonyms

(22S, 24R)-22-hydroxy-5alpha-ergostan-3-one

LM ID

LMST01031117

Formula

C₂₈H₄₈O₂

Exact Mass

Calculate m/z

416.36543

Sum Composition

ST 28:1;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)

XGIZPVUTLMXXTK-VNSZYHACSA-N

InChi (Click to copy)

InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-20,22-26,30H,7-16H2,1-6H3/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28-/m1/s1

SMILES (Click to copy)

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

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Arabidopsis thaliana (#3702)

Magnoliopsida (#3398)

Insights into the function and evolution of P450s in plant steroid metabolism.,
Phytochemistry, 2009

Pubmed ID: 19818976

Other Databases

CHEBI ID

59411

PubChem CID

46878488

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 458.46

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 7.18

Molar Refractivity 124.53

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Created at

Updated at

11th Jun 2021