Structure Database (LMSD)

Common Name
Sarcoehrendin E
Systematic Name
methyl 18-oxo-9S,15S-dihydroxy-11R-acetoxy-5Z,13E-prostadienoate
Synonyms
LM ID
LMFA03010226
Formula
C23H36O7
Exact Mass
Calculate m/z
424.246105
Sum Composition
FA 23:5;O5
Status
Active
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)
VIGLUEOSPLBVCN-NNRUNGOESA-N
InChi (Click to copy)
InChI=1S/C23H36O7/c1-4-17(25)11-12-18(26)13-14-20-19(21(27)15-22(20)30-16(2)24)9-7-5-6-8-10-23(28)29-3/h5,7,13-14,18-22,26-27H,4,6,8-12,15H2,1-3H3/b7-5-,14-13+/t18-,19+,20+,21-,22+/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)OC

Other Databases

PubChem CID
118713848

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 442.43
Topological Polar Surface Area 110.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.74
Molar Refractivity 114.00

Admin

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