Structure Database (LMSD)

Common Name
Sarcoehrendin G
Systematic Name
18-oxo-9S,15S-dihydroxy-11R-acetoxy-5Z,13E-prostadienoic acid
Synonyms
LM ID
LMFA03010229
Formula
C22H34O7
Exact Mass
Calculate m/z
410.230456
Sum Composition
FA 22:5;O5
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)
MBXXYWAZPLLEGI-UCMMBFTCSA-N
InChi (Click to copy)
InChI=1S/C22H34O7/c1-3-16(24)10-11-17(25)12-13-19-18(8-6-4-5-7-9-22(27)28)20(26)14-21(19)29-15(2)23/h4,6,12-13,17-21,25-26H,3,5,7-11,14H2,1-2H3,(H,27,28)/b6-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](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
118713850

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 425.13
Topological Polar Surface Area 121.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.65
Molar Refractivity 109.62

Admin

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