Structure Database (LMSD)

Common Name
Fomentarol C
Systematic Name
3β,5α-dihydroxy-6β-ethoyxergosta-7,22E-diene
Synonyms
  • 6beta-Ethoxy-5alpha-ergosta-7,22-diene-3beta,5-diol
LM ID
LMST01031226
Formula
C30H50O3
Exact Mass
Calculate m/z
458.375995
Sum Composition
ST 30:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

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
Stropharia rugosoannulata (#68746)
Agaricomycetes (#155619)
An unusual sterol from the mushroom Stropharia rugosoannulata,
Tetrahedron Letts, 2013

String Representations

InChiKey (Click to copy)
AOULALMVQHSBFD-RZNWTAFTSA-N
InChi (Click to copy)
InChI=1S/C30H50O3/c1-8-33-27-17-23-25-12-11-24(21(5)10-9-20(4)19(2)3)28(25,6)15-14-26(23)29(7)16-13-22(31)18-30(27,29)32/h9-10,17,19-22,24-27,31-32H,8,11-16,18H2,1-7H3/b10-9+/t20-,21+,22-,24+,25-,26-,27+,28+,29+,30-/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=C[C@@H](OCC)[C@@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID
71734692

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 499.21
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.68
Molar Refractivity 137.79

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Created at
17th Jan 2022
Updated at
17th Jan 2022