LIPID MAPS

Structure Database (LMSD)

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Common Name

(22E,24R)-ergosta-5,22-dien-3beta,5alpha,6alpha-triol

Systematic Name

5α,6α-dihydroxy-24R-methyl-cholest-7,22E-dien-3β-triol

Synonyms

LM ID

LMST01031144

Formula

C₂₈H₄₆O₃

Exact Mass

Calculate m/z

430.344695

Sum Composition

ST 28:2;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ARXHRTZAVQOQEU-QYYFJRRUSA-N

InChi (Click to copy)

InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25-,26+,27+,28-/m0/s1

SMILES (Click to copy)

C12=C[C@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])/C=C/[C@H](C)C(C)C)CC[C@@]21[H]

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Aspergillus flavus (#5059)

Eurotiomycetes (#147545)

Steroids and an oxylipin from an algicolous isolate of Aspergillus flavus.,
Magn Reson Chem, 2011

Pubmed ID: 21452344

Other Databases

PubChem CID

12302765

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 464.61

Topological Polar Surface Area 60.69

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 3

logP 6.36

Molar Refractivity 127.89

Admin

Created at

29th May 2020

Updated at