Structure Database (LMSD)

Common Name
chlorovulone I
Systematic Name
methyl 9-oxo-10-chloro-12R-hydroxy-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120008
Status
Active
Exact Mass
Calculate m/z
380.175438
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
CTIZPKYMYVPNGA-DJKWDOPVSA-N
InChi (Click to copy)
InChI=1S/C21H29ClO4/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(Cl)C(=O)/C/1=C/C=C\CCCC(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavularia viridis (#153213)
Anthozoa (#6101)
Chlorovulones, new halogenated marine prostanoids with an antitumor activity from the stolonifer clavularia viridis Quoy and Gaimard,
Tetrahedron Letts, 1985

Other Databases

CHEBI ID
LIPIDBANK ID
XPR8008
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 394.03
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.06
Molar Refractivity 105.39

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Created at
-
Updated at
21st Apr 2022