Structure Database (LMSD)

Common Name
Xestoaminol B
Systematic Name
1-deoxy-tetradecasphinga-11E,13E-dienine
Synonyms
LM ID
LMSP01080079
Formula
C14H27NO
Exact Mass
Calculate m/z
225.209264
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

References

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

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

Other Databases

PubChem CID
14756406

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