Structure Database (LMSD)

Common Name
Sinubrasone A
Systematic Name
(26R)-22R-(β-D-xylopyranosyloxy) methyl 3-oxo-24S-methyl-chola-1,4-diene-26-oate
Synonyms
LM ID
LMST04040010
Status
Active
Exact Mass
Calculate m/z
588.36622
Formula


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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)
AXCMLXYYDWVHTE-MWPSNLHLSA-N
InChi (Click to copy)
InChI=1S/C34H52O8/c1-18(19(2)31(39)40-6)15-28(42-32-30(38)29(37)27(36)17-41-32)20(3)24-9-10-25-23-8-7-21-16-22(35)11-13-33(21,4)26(23)12-14-34(24,25)5/h11,13,16,18-20,23-30,32,36-38H,7-10,12,14-15,17H2,1-6H3/t18-,19+,20-,23-,24+,25-,26-,27+,28+,29-,30+,32-,33-,34+/m0/s1
SMILES (Click to copy)
C1=CC(=O)C=C2CC[C@@]3([H])[C@]4([H])CC[C@@]([C@@H]([C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)CO5)C[C@H](C)[C@@H](C)C(=O)OC)C)([H])[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia brassica (#668394)
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

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 594.72
Topological Polar Surface Area 124.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 5.92
Molar Refractivity 159.91

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Created at
9th Feb 2022
Updated at
9th Feb 2022