LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3β-hydroxyergosta-7,22-diene-6-one

Synonyms

LM ID

LMST01031235

Formula

C₂₈H₄₄O₂

Exact Mass

Calculate m/z

412.33413

Sum Composition

ST 28:3;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

UPVQGMIOQKFPCI-VHGDXIIWSA-N

InChi (Click to copy)

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,16-20,22-25,29H,9-15H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,27+,28+/m0/s1

SMILES (Click to copy)

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

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Fomes fomentarius (#40442)

Agaricomycetes (#155619)

Fomentarols A–D, sterols from the polypore macrofungus Fomes fomentarius,
Phytochemistry, 2013

DOI: 10.1016/j.phytochem.2013.05.003

Other Databases

PubChem CID

171118640

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 453.18

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 6.88

Molar Refractivity 124.41

Admin

Created at

18th Jan 2022

Updated at