Structure Database (LMSD)

Common Name
Xestoaminol C
Systematic Name
1-deoxy-tetradecasphinganine
Synonyms
LM ID
LMSP01080033
Status
Active
Exact Mass
Calculate m/z
229.240564
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)
WMUMHAZHWIUBPN-UONOGXRCSA-N
InChi (Click to copy)
InChI=1S/C14H31NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h13-14,16H,3-12,15H2,1-2H3/t13-,14+/m0/s1
SMILES (Click to copy)
C[C@H](N)[C@H](O)CCCCCCCCCCC

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

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 270.55
Topological Polar Surface Area 46.25
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 4.19
Molar Refractivity 72.52

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Created at
-
Updated at
24th Dec 2020