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

Classification

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
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
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

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Created at
14th Feb 2022
Updated at
14th Feb 2022