Structure Database (LMSD)

Common Name
Xestoaminol C
Systematic Name
1-deoxy-tetradecasphinganine
Synonyms
LM ID
LMSP01080033
Formula
C14H31NO
Exact Mass
Calculate m/z
229.240564
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)
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

Other Databases

CHEBI ID
73882
PubChem CID
14756407

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

Admin

Created at
-
Updated at
24th Dec 2020