Structure Database (LMSD)
Common Name
Penicisteroid C
Systematic Name
16β-acetoxy-ergosta-22E-en-3β,7β-diol
Synonyms
- 16beta-acetoxy-3beta,,7beta-dihydroxyergost-5,22E-diene
LM ID
LMST01031172
Formula
Exact Mass
Calculate m/z
472.35526
Sum Composition
Status
Active
3D model of Penicisteroid C
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GJFQIFBVBBBUHY-KKCIKAFESA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-17(2)18(3)8-9-19(4)28-26(34-20(5)31)16-24-27-23(11-13-30(24,28)7)29(6)12-10-22(32)14-21(29)15-25(27)33/h8-9,15,17-19,22-28,32-33H,10-14,16H2,1-7H3/b9-8+/t18-,19+,22-,23-,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)[C@@H](OC(C)=O)C[C@@]4([H])[C@]3([H])[C@@H](O)C=C2C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Streptomyces piomogenus
(#285508)
Actinomycetes
(#1760)
Penicisteroid C: New polyoxygenated steroid produced by co-culturing of Streptomyces piomogenus with Aspergillus niger.,
Steroids, 2018
Steroids, 2018
Pubmed ID:
29902496
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
505.36
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.78
Molar Refractivity
137.37
Admin
Created at
26th Feb 2021
Updated at
26th Feb 2021