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CHEBI:221592 - Janthinocin B

ChEBI IDCHEBI:221592
ChEBI NameJanthinocin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H82N12O16
Net Charge0
Average Mass1191.351
Monoisotopic Mass1190.59717
SMILESC/C=C1\NC(=O)[C@@H]([C@@H](O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)/C(=C(\O)c2cnc3ccccc23)NC(=O)[C@@H](CO)NC1=O
InChIInChI=1S/C57H82N12O16/c1-9-29(7)40(59)52(79)69-44-47(28(5)6)85-57(84)37(23-31-17-12-11-13-18-31)63-49(76)36(21-16-22-58)62-55(82)43(46(74)33-24-60-35-20-15-14-19-32(33)35)68-50(77)38(25-70)64-48(75)34(10-2)61-54(81)42(45(73)27(3)4)67-51(78)39(26-71)65-53(80)41(30(8)72)66-56(44)83/h10-15,17-20,24,27-30,36-42,44-45,47,60,70-74H,9,16,21-23,25-26,58-59H2,1-8H3,(H,61,81)(H,62,82)(H,63,76)(H,64,75)(H,65,80)(H,66,83)(H,67,78)(H,68,77)(H,69,79)/b34-10-,46-43+/t29-,30-,36-,37+,38+,39-,40-,41+,42+,44+,45-,47+/m0/s1
InChIKeyMDODWZNDNCDVHR-OVARDYSGSA-N
Species of MetaboliteComponentSourceComments
Janthinobacterium lividum (ncbitaxon:29581) - PubMed (2211359)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Janthinocin B (CHEBI:221592) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S,3S)-2-amino-N-[(3R,6S,9E,12R,15Z,18R,21S,24R,27R,28R)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-24-[(1S)-1-hydroxyethyl]-9-[hydroxy(1H-indol-3-yl)methylidene]-12,21-bis(hydroxymethyl)-18-[(1S)-1-hydroxy-2-methylpropyl]-2,5,8,11,14,17,20,23,26-nonaoxo-28-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-methylpentanamide
Manual XrefsDatabases
78442930ChemSpider