Structure Database (LMSD)
Common Name
Ananstrep B
Systematic Name
Ergosta-7,22-diene-3β,5α,6β,9α,25-pentol
Synonyms
LM ID
LMST01031270
Formula
Exact Mass
Calculate m/z
462.334526
Sum Composition
Status
Curated
3D model of Ananstrep B
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
DOI:
10.3390/md14050084
String Representations
InChiKey (Click to copy)
GVBUWUSEFGIKOJ-FJCNBWGWSA-N
InChi (Click to copy)
InChI=1S/C28H46O5/c1-17(7-8-18(2)24(3,4)31)20-9-10-21-22-15-23(30)28(33)16-19(29)11-12-26(28,6)27(22,32)14-13-25(20,21)5/h7-8,15,17-21,23,29-33H,9-14,16H2,1-6H3/b8-7+/t17-,18+,19+,20-,21+,23-,25-,26-,27-,28+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@H](O)C=C3[C@]4([H])CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(O)(C)C)[C@@]4(C)CC[C@]3(O)[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
482.19
Topological Polar Surface Area
101.15
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
5
logP
5.16
Molar Refractivity
131.84
Admin
Created at
14th Feb 2022
Updated at
14th Feb 2022