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CHEBI:226630 - (3S,6S,9S,12S)-3,9-bis(3-aminopropyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

ChEBI IDCHEBI:226630
ChEBI Name(3S,6S,9S,12S)-3,9-bis(3-aminopropyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34N6O5
Net Charge0
Average Mass462.551
Monoisotopic Mass462.25907
SMILESC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN)NC1=O
InChIInChI=1S/C22H34N6O5/c1-13-19(30)26-17(5-3-11-24)21(32)28-18(12-14-6-8-15(29)9-7-14)22(33)27-16(4-2-10-23)20(31)25-13/h6-9,13,16-18,29H,2-5,10-12,23-24H2,1H3,(H,25,31)(H,26,30)(H,27,33)(H,28,32)/t13-,16-,17-,18-/m0/s1
InChIKeyKBVNEBGZKSSKBI-MGHWNKPDSA-N
Species of MetaboliteComponentSourceComments
Actinomyces (ncbitaxon:1654) - PubMed (23859601)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(3S,6S,9S,12S)-3,9-bis(3-aminopropyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CHEBI:226630) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(3S,6S,9S,12S)-3,9-bis(3-aminopropyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Manual XrefsDatabases
78438352ChemSpider