Structure Database (LMSD)

Common Name
Sarcoehrendin D
Systematic Name
methyl 18-oxo-9S,11R,15S-triacetoxy-5Z,13E-prostadienoate
Synonyms
LM ID
LMFA03010225
Formula
C27H40O9
Exact Mass
Calculate m/z
508.267235
Sum Composition
FA 27:7;O7
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)
FOGILNKKGAILOG-PHYNBBKZSA-N
InChi (Click to copy)
InChI=1S/C27H40O9/c1-6-21(31)13-14-22(34-18(2)28)15-16-24-23(11-9-7-8-10-12-27(32)33-5)25(35-19(3)29)17-26(24)36-20(4)30/h7,9,15-16,22-26H,6,8,10-14,17H2,1-5H3/b9-7-,16-15+/t22-,23+,24+,25-,26+/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](OC(=O)C)[C@@H]1C/C=C\CCCC(=O)OC

Other Databases

PubChem CID
118713845

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 1
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 523.93
Topological Polar Surface Area 122.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 4.88
Molar Refractivity 133.09

Admin

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