LIPID MAPS

Structure Database (LMSD)

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Common Name

Cerevisterol

Systematic Name

Ergosta-7, 22-dien-3β,5α,6β-triol

Synonyms

LM ID

LMST01031231

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-BRVLHLJYSA-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)

C1[C@]2(C)[C@@]3([H])CC[C@]4([C@@]([H])(CC[C@]4([H])[C@]([H])(C)/C=C/[C@H](C)C(C)C)C3=C[C@@H](O)[C@@]2(O)C[C@@H](O)C1)C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Agaricus blazei (#79798)

Agaricomycetes (#155619)

Cytotoxic steroids from the mushroom Agaricus blazei,
Phytochemistry, 1988

DOI: 10.1016/0031-9422(88)80662-9

Other Databases

CHEBI ID

68083

PubChem CID

10181133

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings

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

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Created at

18th Jan 2022

Updated at