Structure Database (LMSD)

O O O O O O O
Common Name
clavulone IV
Systematic Name
methyl 4R,12S-diacetoxy-9-oxo-5Z,7Z,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120004
Formula
C25H34O7
Exact Mass
Calculate m/z
446.230455
Sum Composition
FA 25:8;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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-FKVRNRQVSA-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(=O)C)CCC(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavularia viridis (#153213)
Anthozoa (#6101)
Four new prostanoids: Claviridenone-A, -B, -C, and -D from the okinawan soft coral Clavularia viridis,
Tetrahedron Letts, 1982

Other Databases

KEGG ID
C13814
CHEBI ID
34645
LIPIDBANK ID
XPR8004
PubChem CID
5282267

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

Admin

Created at
-
Updated at
2nd Feb 2024