Structure Database (LMSD)

Common Name
Sarcoehrendin B
Systematic Name
methyl 9S,11R,15S,18-tetraacetoxy-5Z,13E-prostadienoate
Synonyms
LM ID
LMFA03010223
Formula
C29H44O10
Exact Mass
Calculate m/z
552.29345
Sum Composition
FA 29:7;O8
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)
UDXSBDAXYCWEFW-ZIQALQBSSA-N
InChi (Click to copy)
InChI=1S/C29H44O10/c1-7-23(36-19(2)30)14-15-24(37-20(3)31)16-17-26-25(12-10-8-9-11-13-29(34)35-6)27(38-21(4)32)18-28(26)39-22(5)33/h8,10,16-17,23-28H,7,9,11-15,18H2,1-6H3/b10-8-,17-16+/t23?,24-,25+,26+,27-,28+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](OC(C)=O)CCC(OC(=O)C)CC)[C@H](OC(=O)C)C[C@H](OC(=O)C)[C@@H]1C/C=C\CCCC(=O)OC

Other Databases

PubChem CID
102584767

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 1
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 567.32
Topological Polar Surface Area 131.50
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 10
logP 5.53
Molar Refractivity 144.15

Admin

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