Structure Database (LMSD)

Common Name
Sarcoehrendin I
Systematic Name
methyl-9S-hydroxy-11R,15S-diacetoxy-6Z,13E-prostadienoate
Synonyms
LM ID
LMFA03010230
Formula
C25H40O7
Exact Mass
Calculate m/z
452.277405
Sum Composition
FA 25:5;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)
YFKVHMFAMUUTDI-HHNLZXQZSA-N
InChi (Click to copy)
InChI=1S/C25H40O7/c1-5-6-9-12-20(31-18(2)26)15-16-22-21(23(28)17-24(22)32-19(3)27)13-10-7-8-11-14-25(29)30-4/h10,13,15-16,20-24,28H,5-9,11-12,14,17H2,1-4H3/b13-10-,16-15+/t20-,21+,22+,23-,24+/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](OC(C)=O)CCCCC)[C@H](OC(=O)C)C[C@H](O)[C@@H]1/C=C\CCCCC(=O)OC

Other Databases

PubChem CID
171037427

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 1
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 477.03
Topological Polar Surface Area 99.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.13
Molar Refractivity 123.15

Admin

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