Structure Database (LMSD)

Common Name
Bendigole D
Systematic Name
24-dinor-3-oxo,7α,12α-dihydroxy-chola-1,4-dien-22-oic acid
Synonyms
LM ID
LMST04050017
Status
Active
Exact Mass
Calculate m/z
374.209325
Formula
Abbrev


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
RIPUUOOMDLZCBV-QYVBNZPWSA-N
InChi (Click to copy)
InChI=1S/C22H30O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h6-8,11,14-19,24-25H,4-5,9-10H2,1-3H3,(H,26,27)/t11-,14+,15-,16-,17+,18-,19-,21-,22+/m0/s1
SMILES (Click to copy)
C1=CC(=O)C=C2C[C@@H](O)[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

References

Reference
Bendigoles D-F, bioactive sterols from the marine sponge-derived Actinomadura sp. SBMs009.
Bioorg Med Chem, 2011
DOI: 10.1016/j.bmc.2011.05.044
PMID: 21684166

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Actinomadura sp. SBMs009 (#985740)
Actinomycetia (#1760)
Bendigoles D-F, bioactive sterols from the marine sponge-derived Actinomadura sp. SBMs009.,
Bioorg Med Chem, 2011
Pubmed ID: 21684166

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 373.11
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.15
Molar Refractivity 100.71

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