LIPID MAPS

Structure Database (LMSD)

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Common Name

6-O-Methylcerevisterol

Systematic Name

3β,5α-dihydroxy-6β-methoxy-ergosta-7, 22-diene

Synonyms

LM ID

LMST01031232

Formula

C₂₉H₄₈O₃

Exact Mass

Calculate m/z

444.360345

Sum Composition

ST 29:2;O3

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)

GQVCGTRDXSDAHC-KNXFMRPFSA-N

InChi (Click to copy)

InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-/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](OC)[C@@]2(O)C[C@@H](O)C1)C

Other Databases

CHEBI ID

70337

PubChem CID

14159790

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 481.91

Topological Polar Surface Area 49.69

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 7.01

Molar Refractivity 132.68

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Created at

18th Jan 2022

Updated at