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CHEBI:141057 - validoxylamine B

ChEBI IDCHEBI:141057
ChEBI Namevalidoxylamine B
Stars
DefinitionAn amino cyclitol that is (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohexyl group.
Last Modified3 July 2018
SubmitterAnne Morgat
DownloadsMolfile
FormulaC14H25NO9
Net Charge0
Average Mass351.352
Monoisotopic Mass351.15293
SMILESOCC1=C[C@H](N[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H25NO9/c16-2-4-1-6(11(21)13(23)8(4)18)15-7-9(19)5(3-17)10(20)14(24)12(7)22/h1,5-24H,2-3H2/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-/m0/s1
InChIKeyOTSKEODGNQKECL-WSRAPPRJSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
validoxylamine B (CHEBI:141057) is a amino cyclitol (CHEBI:61689)
validoxylamine B (CHEBI:141057) is a secondary amino compound (CHEBI:50995)
validoxylamine B (CHEBI:141057) is conjugate base of validoxylamine B(1+) (CHEBI:141055)
Incoming Relation(s)
validoxylamine B(1+) (CHEBI:141055) is conjugate acid of validoxylamine B (CHEBI:141057)
IUPAC Name 
(1S,2S,3R,4S,5R,6S)-4-(hydroxymethyl)-6-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexane-1,2,3,5-tetrol
UniProt Name  Source
validoxylamine BUniProt
Registry NumbersSources
CAS:39318-73-5ChemIDplus
Citations