Structure Database (LMSD)

Common Name
clavulolactone I
Systematic Name
9-oxo-12S-acetoxy-5Z,7E,10Z,14Z-prostatetraenoic acid-1,4R-lactone-cyclo[8,12]
Synonyms
LM ID
LMFA03120015
Status
Active
Exact Mass
Calculate m/z
372.193675
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)
HSBZTFDKHKMFDC-KJXWGCRCSA-N
InChi (Click to copy)
InChI=1S/C22H28O5/c1-3-4-5-6-7-8-15-22(27-17(2)23)16-14-20(24)19(22)11-9-10-18-12-13-21(25)26-18/h7-11,14,16,18H,3-6,12-13,15H2,1-2H3/b8-7-,10-9-,19-11-/t18-,22-/m0/s1
SMILES (Click to copy)
[C@]1(OC(=O)C)(C/C=C\CCCCC)C=CC(=O)/C/1=C/C=C\[C@H]1CCC(=O)O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavularia viridis (#153213)
Anthozoa (#6101)
New marine prostanoids from the okinawan soft coral, clavularia viridis,
J Nat Prod, 1999
Pubmed ID: 10075785

Other Databases

CHEBI ID
LIPIDBANK ID
XPR8034
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 389.91
Topological Polar Surface Area 71.74
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.71
Molar Refractivity 103.90

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Created at
-
Updated at
3rd Jun 2021