Structure Database (LMSD)

Common Name
Xestoaminol B
Systematic Name
1-deoxy-tetradecasphinga-11E,13E-dienine
Synonyms
LM ID
LMSP01080079
Status
Active
Exact Mass
Calculate m/z
225.209264
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)
PDPUNMLGRNINFK-OOPLNXAUSA-N
InChi (Click to copy)
InChI=1S/C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h3-5,13-14,16H,1,6-12,15H2,2H3/b5-4+/t13-,14+/m0/s1
SMILES (Click to copy)
C[C@H](N)[C@H](O)CCCCCCC/C=C/C=C

References

Reference
Novel marine sponge amino acids, 10. Xestoaminols from Xestospongia sp.
J Nat Prod, 1990
DOI: 10.1021/np50070a033
PMID: 1710256

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Xestospongia (#2627677)
Demospongiae (#6042)
Novel marine sponge amino acids, 10. Xestoaminols from Xestospongia sp.,
J Nat Prod, 1990
Pubmed ID: 1710256

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 265.27
Topological Polar Surface Area 46.25
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.74
Molar Refractivity 72.34

Admin

Created at
24th Dec 2020
Updated at
25th Dec 2020