Structure Database (LMSD)

Common Name
7-Acetoxy-7,8-dihydrobromovulone I
Systematic Name
methyl 7S-acetoxy-9-oxo-10-bromo-12S-hydroxy-5Z,10Z,13Z-prostatrienoate-cyclo[8R,12]
Synonyms
LM ID
LMFA03120056
Status
Active
Exact Mass
Calculate m/z
484.146051
Formula


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)
KJIAAYSMTGAUFU-WAALSUGPSA-N
InChi (Click to copy)
InChI=1S/C23H33BrO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10-/t19-,21-,23+/m0/s1
SMILES (Click to copy)
[C@@]1(O)(C/C=C\CCCCC)C=C(Br)C(=O)[C@@H]1[C@@H](OC(=O)C)/C=C\CCCC(=O)OC

References

Reference
Natural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavularia viridis (#153213)
Anthozoa (#6101)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 450.28
Topological Polar Surface Area 89.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.13
Molar Refractivity 119.94

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Updated at
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