Structure Database (LMSD)

Common Name
clavulone I
Systematic Name
methyl 4R,12S-diacetoxy-9-oxo-5Z,7E,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120001
Status
Active
Exact Mass
Calculate m/z
446.230455
Formula
C25H34O7
Abbrev
FA 25:8;O5
Show lipids differing only in stereochemistry/bond geometry
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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

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Clavulones [FA0312]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
QXSYLWTUKSQQCP-NTJQXXRSSA-N
InChi (Click to copy)
InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/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](OC(C)=O)CCC(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavularia viridis (#153213)
Anthozoa (#6101)
Absolute stereochemistry of new prostanoids clavulone I, II and III, from Clavularia viridis Quoy and Gaimard,
Tetrahedron Letts, 1983

Other Databases

KEGG ID
C13810
CHEBI ID
34642
LIPIDBANK ID
XPR8001
PubChem CID
5282264

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 1
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 469.11
Topological Polar Surface Area 95.97
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.89
Molar Refractivity 121.59

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Created at
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Updated at
5th Apr 2022