Structure Database (LMSD)

Common Name
Iodovulone I
Systematic Name
methyl 9-oxo-10-iodo-12R-hydroxy-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120014
Status
Active
Exact Mass
Calculate m/z
472.111062
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
WBVIHDHLOOPYQN-DJKWDOPVSA-N
InChi (Click to copy)
InChI=1S/C21H29IO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,17-13-/t21-/m1/s1
SMILES (Click to copy)
[C@@]1(O)(C/C=C\CCCCC)C=C(I)C(=O)/C/1=C/C=C\CCCC(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavularia viridis (#153213)
Anthozoa (#6101)
Bromovulone I and iodovulone I, unprecedented brominated and iodinated marine prostanoids with antitumour activity isolated from the Japanese stolonifer Clavularia viridis Quoy and Gaimard,
J. Chem. Soc., Chem. Commun.,, 1986

Other Databases

CHEBI ID
LIPIDBANK ID
XPR8014
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 404.10
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.26
Molar Refractivity 113.56

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Created at
-
Updated at
19th Jan 2021