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CHEBI:229828 - (11s,13s)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol

ChEBI IDCHEBI:229828
ChEBI Name(11s,13s)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC11H17N3O8
Net Charge0
Average Mass319.270
Monoisotopic Mass319.10156
SMILESNC1=NC(O)C2C3OC4(O)O[C@@H](C(O)C2(N1)[C@@H]4O)C3(O)CO
InChIInChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2?,3?,4?,5-,6?,7-,9?,10?,11?/m0/s1
InChIKeyCFMYXEVWODSLAX-UFHSVNPDSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
(11s,13s)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (CHEBI:229828) has functional parent tetrodotoxin (CHEBI:9506)
(11s,13s)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (CHEBI:229828) is a quinazoline alkaloid (CHEBI:36470)
IUPAC Name 
(11S,13S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
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