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CHEBI:221585 - Janthinocin C

ChEBI IDCHEBI:221585
ChEBI NameJanthinocin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H82N12O15
Net Charge0
Average Mass1175.352
Monoisotopic Mass1174.60226
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/c2cnc3ccccc23)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C57H82N12O15/c1-9-30(7)42(59)53(79)69-45-47(29(5)6)84-57(83)39(23-32-17-12-11-13-18-32)64-49(75)37(21-16-22-58)62-50(76)38(24-33-25-60-36-20-15-14-19-34(33)36)63-51(77)40(26-70)65-48(74)35(10-2)61-55(81)44(46(73)28(3)4)68-52(78)41(27-71)66-54(80)43(31(8)72)67-56(45)82/h10-15,17-20,24-25,28-31,37,39-47,60,70-73H,9,16,21-23,26-27,58-59H2,1-8H3,(H,61,81)(H,62,76)(H,63,77)(H,64,75)(H,65,74)(H,66,80)(H,67,82)(H,68,78)(H,69,79)/b35-10+,38-24-/t30-,31+,37-,39+,40-,41+,42+,43-,44-,45-,46-,47+/m0/s1
InChIKeyBRHKGQIVZZCHPV-YUAYQWLVSA-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 C (CHEBI:221585) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R,3S)-2-amino-N-[(3R,6S,9Z,12S,15E,18S,21R,24S,27S,28R)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-24-[(1R)-1-hydroxyethyl]-12,21-bis(hydroxymethyl)-18-[(1S)-1-hydroxy-2-methylpropyl]-9-(1H-indol-3-ylmethylidene)-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
78442929ChemSpider