Structure Database (LMSD)

Common Name
4-epi-clavulone III
Systematic Name
methyl 4S,12S-diacetoxy-9-oxo-5Z,7Z,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120024
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

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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavularia viridis (#153213)
Anthozoa (#6101)
4-Epiclavulones, New Marine Prostanoids from the Okinawan Soft Coral, Clavularia viridis,
Chem Inform, 2010

String Representations

InChiKey (Click to copy)
QXSYLWTUKSQQCP-HLHGYDSDSA-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+/m1/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(OC)=O

Other Databases

LIPIDBANK ID
XPR8043
PubChem CID
5283239

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