Structure Database (LMSD)

Common Name
Melonosin B
Systematic Name
N-(26-hydroxy-11,16-dioxo-2S-methoxy-5Z-hexacosenoyl)-tyramine
Synonyms
  • (Z,2S)-26-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-methoxy-11,16-dioxohexacos-5-enamide
LM ID
LMFA08020397
Status
Active
Exact Mass
Calculate m/z
587.418589
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
JSMJTPOZTBENPS-ISJOXRKBSA-N
InChi (Click to copy)
InChI=1S/C35H57NO6/c1-42-34(35(41)36-28-27-30-23-25-33(40)26-24-30)22-14-10-6-5-9-13-19-32(39)21-16-15-20-31(38)18-12-8-4-2-3-7-11-17-29-37/h6,10,23-26,34,37,40H,2-5,7-9,11-22,27-29H2,1H3,(H,36,41)/b10-6-/t34-/m0/s1
SMILES (Click to copy)
N(C(=O)[C@H](CC/C=C\CCCCC(CCCCC(CCCCCCCCCCO)=O)=O)OC)CCC1=CC=C(O)C=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Myxilla (#118320)
Demospongiae (#6042)
Toporosides A and B, Cyclopentenyl-Containing ω-Glycosylated Fatty Acid Amides, and Toporosides C and D from the Northwestern Pacific Marine Sponge Stelodoryx toporoki.,
J Nat Prod, 2022
Pubmed ID: 35377646

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings 1
Rotatable Bonds 28
Van der Waals Molecular Volume 636.06
Topological Polar Surface Area 112.93
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 8.02
Molar Refractivity 171.07

Admin

Created at
21st Apr 2022
Updated at
21st Apr 2022