Structure Database (LMSD)
Common Name
Ananstrep C
Systematic Name
5β,6β-epoxy-(22E,24R)-ergosta-8,22-diene-3β,7β-diol
Synonyms
LM ID
LMST01031268
Formula
Exact Mass
Calculate m/z
428.329045
Sum Composition
Status
Active
3D model of Ananstrep C
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
Streptomyces anandii
(#285454)
Actinomycetes
(#1760)
Ergosterols from the Culture Broth of Marine Streptomyces anandii H41-59.,
Mar Drugs, 2016
Mar Drugs, 2016
Pubmed ID:
27153073
Pinnigorgia
(#308461)
Anthozoa
(#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
J Steroid Biochem Mol Biol, 2022
Pubmed ID:
35031429
String Representations
InChiKey (Click to copy)
PCIZFQVDNDHRPP-ISAQDLBESA-N
InChi (Click to copy)
InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21-,24+,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@@]23O[C@@H]2[C@H](O)C2[C@]4([H])CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CCC=2[C@@]13C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
452.25
Topological Polar Surface Area
52.99
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.80
Molar Refractivity
126.51
Admin
Created at
14th Feb 2022
Updated at
14th Feb 2022