Structure Database (LMSD)

Common Name
Bendigole F
Systematic Name
7α,12α-Dihydroxy-3-oxochola-1,4-dien-24-oic Acid
Synonyms
LM ID
LMST04010244
Status
Active
Exact Mass
Calculate m/z
402.240625
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
QKYFOPPSEWXMGR-DFQOQHGMSA-N
InChi (Click to copy)
InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-20,22,26-27H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2=CC(=O)C=1

References

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

CHEBI ID
LIPIDBANK ID
BBA0244
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 407.71
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.93
Molar Refractivity 109.94

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Created at
-
Updated at
14th Dec 2020