Structure Database (LMSD)

Common Name
Ananstrep B
Systematic Name
Ergosta-7,22-diene-3β,5α,6β,9α,25-pentol
Synonyms
LM ID
LMST01031270
Formula
C28H46O5
Exact Mass
Calculate m/z
462.334525
Sum Composition
ST 28:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

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

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
139585135

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

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