Structure Database (LMSD)

Common Name
Sarcoehrendin H
Systematic Name
18-oxo-9S,hydroxy-11R,15S-diacetoxy-5Z,13E-prostadienoic acid
Synonyms
LM ID
LMFA03010228
Formula
C24H36O8
Exact Mass
Calculate m/z
452.24102
Sum Composition
FA 24:6;O6
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sarcophyton ehrenbergi (#358800)
Anthozoa (#6101)
Prostaglandin Derivatives: Nonaromatic Phosphodiesterase-4 Inhibitors from the Soft Coral Sarcophyton ehrenbergi.,
J Nat Prod, 2014
Pubmed ID: 25075977

String Representations

InChiKey (Click to copy)
CPIJHEBONZDQHV-YPHBWWPFSA-N
InChi (Click to copy)
InChI=1S/C24H36O8/c1-4-18(27)11-12-19(31-16(2)25)13-14-21-20(9-7-5-6-8-10-24(29)30)22(28)15-23(21)32-17(3)26/h5,7,13-14,19-23,28H,4,6,8-12,15H2,1-3H3,(H,29,30)/b7-5-,14-13+/t19-,20+,21+,22-,23+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](OC(C)=O)CCC(=O)CC)[C@H](OC(=O)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O

Other Databases

PubChem CID
118713851

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 1
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 465.88
Topological Polar Surface Area 127.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 4.22
Molar Refractivity 119.16

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Created at
11th May 2020
Updated at
11th May 2020