LIPID MAPS

Structure Database (LMSD)

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Common Name

clavulone I-15-one

Systematic Name

methyl 4R-acetoxy-9,15-dioxo-5Z,7E,10Z,13E-prostatetraenoate-cyclo[8,12]

Synonyms

LM ID

LMFA03120063

Formula

C₂₅H₃₂O₈

Exact Mass

Calculate m/z

460.20972

Sum Composition

FA 25:9;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

LZEVVCKOZUJEGL-XFFHMXRHSA-N

InChi (Click to copy)

InChI=1S/C25H32O8/c1-5-6-7-9-20(28)14-16-25(33-19(3)27)17-15-23(29)22(25)11-8-10-21(32-18(2)26)12-13-24(30)31-4/h8,10-11,14-17,21H,5-7,9,12-13H2,1-4H3/b10-8-,16-14+,22-11-/t21-,25-/m0/s1

SMILES (Click to copy)

[C@]1(OC(=O)C)(/C=C/C(=O)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)

Marine Prostanoids with Cytotoxic Activity from Octocoral Clavularia spp.,
Mar Drugs, 2024

Pubmed ID: 38786610

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 1

Aromatic Rings

Rotatable Bonds 16

Van der Waals Molecular Volume 475.26

Topological Polar Surface Area 113.04

Hydrogen Bond Donors

Hydrogen Bond Acceptors 8

logP 4.07

Molar Refractivity 121.98

Admin

Created at

15th Jul 2024

Updated at