Structure Database (LMSD)
Systematic Name
14α-Hydroxyergosta-7,2E2-diene-3,6-dione
Synonyms
LM ID
LMST01031327
Formula
Exact Mass
Calculate m/z
426.313395
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Taiwanofungus camphoratus
(#2696576)
Agaricomycetes
(#155619)
Lanostane triterpenoids and sterols from Antrodia camphorata.,
Phytochemistry, 2012
Phytochemistry, 2012
Pubmed ID:
22999074
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
Other Databases
PubChem CID
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