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CHEBI:210598 - Tryptorubin A

ChEBI IDCHEBI:210598
ChEBI NameTryptorubin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H52N8O9
Net Charge0
Average Mass897.002
Monoisotopic Mass896.38573
SMILESCCC(C)[C@@H]1NC(=O)[C@@H]2Cc3ccc(O)c(c3)-n3cc(c4cc(ccc43)[C@]34C[C@@H](C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)O)N(C1=O)[C@H]3Nc1ccccc14)C[C@H](NC(=O)[C@H](C)N)C(=O)N2
InChIInChI=1S/C49H52N8O9/c1-4-24(2)41-46(64)57-39(45(63)53-36(47(65)66)17-26-9-13-30(58)14-10-26)22-49(32-7-5-6-8-33(32)54-48(49)57)29-12-15-37-31(21-29)28-20-35(51-42(60)25(3)50)43(61)52-34(44(62)55-41)18-27-11-16-40(59)38(19-27)56(37)23-28/h5-16,19,21,23-25,34-36,39,41,48,54,58-59H,4,17-18,20,22,50H2,1-3H3,(H,51,60)(H,52,61)(H,53,63)(H,55,62)(H,65,66)/t24?,25-,34-,35-,36-,39-,41-,48+,49-/m0/s1
InChIKeyGKGJGIYXAKOIQL-ZPLYGQDCSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies CLI2509 (ncbitaxon:1984801) - PubMed (28853867)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Tryptorubin A (CHEBI:210598) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-2-[[(7S,15R,18S,21S,31S,35S)-31-[[(2S)-2-aminopropanoyl]amino]-18-butan-2-yl-26-hydroxy-17,20,32-trioxo-14,16,19,28,33-pentazaoctacyclo[19.8.4.27,16.12,6.123,27.03,28.07,15.08,13]heptatriaconta-1(29),2,4,6(37),8,10,12,23(34),24,26-decaene-35-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Manual XrefsDatabases
78439144ChemSpider