Structure Database (LMSD)

Common Name
Bendigole A
Systematic Name
24-dinor-3-oxo,12α-hydroxy-chola-1,4-dien-22-oic acid
Synonyms
LM ID
LMST04050018
Formula
Exact Mass
Calculate m/z
358.214411
Sum Composition
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gordonia australis (#339863)
Actinomycetes (#1760)
Bendigoles A approximately C, new steroids from Gordonia australis Acta 2299.,
J Antibiot (Tokyo), 2008
Pubmed ID: 18667783

String Representations

InChiKey (Click to copy)
GOJFQAWHNZEBKB-CAGQNJOQSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h8-10,12,15-19,24H,4-7,11H2,1-3H3,(H,25,26)/t12-,15-,16+,17-,18-,19-,21-,22+/m0/s1
SMILES (Click to copy)
C1=CC(=O)C=C2CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)C(=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]12C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 364.32
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.89
Molar Refractivity 98.81

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Created at
14th Dec 2020
Updated at
14th Dec 2020