LIPID MAPS

Structure Database (LMSD)

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Common Name

9-hydroxycerevisterol

Systematic Name

Ergosta-7,22-diene-3β,5α,6β,9α-tetrol

Synonyms

LM ID

LMST01031234

Formula

C₂₈H₄₆O₄

Exact Mass

Calculate m/z

446.33961

Sum Composition

ST 28:2;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

NYMHFYDQBMRBMB-IUMXJWHTSA-N

InChi (Click to copy)

InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3(O)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

Other Databases

CHEBI ID

68694

PubChem CID

637203

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 473.40

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.76

Molar Refractivity 129.86

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Created at

18th Jan 2022

Updated at