Structure Database (LMSD)

H H O H OH O
Systematic Name
14α-Hydroxyergosta-7,2E2-diene-3,6-dione
Synonyms
LM ID
LMST01031327
Formula
C28H42O3
Exact Mass
Calculate m/z
426.313395
Sum Composition
ST 28:4;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
YVONXZZGYWHPNV-CYHKETEUSA-N
InChi (Click to copy)
InChI=1S/C28H42O3/c1-17(2)18(3)7-8-19(4)21-11-14-28(31)23-16-25(30)24-15-20(29)9-12-26(24,5)22(23)10-13-27(21,28)6/h7-8,16-19,21-22,24,31H,9-15H2,1-6H3/b8-7+/t18-,19+,21+,22-,24?,26+,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(O)C3=CC(=O)C2CC(=O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Taiwanofungus camphoratus (#2696576)
Agaricomycetes (#155619)
Lanostane triterpenoids and sterols from Antrodia camphorata.,
Phytochemistry, 2012
Pubmed ID: 22999074

Other Databases

PubChem CID
101103129

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 459.33
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.20
Molar Refractivity 124.87

Admin

Created at
11th Aug 2023
Updated at
11th Aug 2023