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CHEBI:226780 - Cystargamide B

ChEBI IDCHEBI:226780
ChEBI NameCystargamide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H56N6O12
Net Charge0
Average Mass896.995
Monoisotopic Mass896.39562
SMILESCCCCCCCC1OC1C(=O)N[C@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc2cnc3ccc(O)cc23)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)O[C@H]1C
InChIInChI=1S/C47H56N6O12/c1-3-4-5-6-10-13-37-41(65-37)46(62)52-39-26(2)64-47(63)40(28-14-16-30(54)17-15-28)53-44(60)36(23-29-25-48-33-19-18-31(55)24-32(29)33)50-42(58)34(20-21-38(56)57)49-43(59)35(51-45(39)61)22-27-11-8-7-9-12-27/h7-9,11-12,14-19,24-26,34-37,39-41,48,54-55H,3-6,10,13,20-23H2,1-2H3,(H,49,59)(H,50,58)(H,51,61)(H,52,62)(H,53,60)(H,56,57)/t26-,34+,35+,36+,37?,39+,40-,41?/m0/s1
InChIKeyQHIBPNXVPCLUDJ-IAIRAIOASA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (29567952)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cystargamide B (CHEBI:226780) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(3S,6R,9R,12R,15R,16S)-12-benzyl-15-[(3-heptyloxirane-2-carbonyl)amino]-6-[(5-hydroxy-1H-indol-3-yl)methyl]-3-(4-hydroxyphenyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propanoic acid
Manual XrefsDatabases
78438848ChemSpider