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CHEBI:221895 - Piricyclamide 7005E2

ChEBI IDCHEBI:221895
ChEBI NamePiricyclamide 7005E2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC71H112N20O18
Net Charge0
Average Mass1533.799
Monoisotopic Mass1532.84635
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C71H112N20O18/c1-10-37(6)56-67(106)87-47(29-36(4)5)63(102)84-46(28-35(2)3)61(100)79-38(7)58(97)83-50(32-55(95)96)59(98)78-34-54(94)88-57(40(9)92)68(107)82-45(21-15-25-76-71(74)75)70(109)91-27-17-23-52(91)65(104)81-44(20-13-14-24-72)60(99)85-49(31-53(73)93)62(101)80-39(8)69(108)90-26-16-22-51(90)66(105)86-48(64(103)89-56)30-41-33-77-43-19-12-11-18-42(41)43/h11-12,18-19,33,35-40,44-52,56-57,77,92H,10,13-17,20-32,34,72H2,1-9H3,(H2,73,93)(H,78,98)(H,79,100)(H,80,101)(H,81,104)(H,82,107)(H,83,97)(H,84,102)(H,85,99)(H,86,105)(H,87,106)(H,88,94)(H,89,103)(H,95,96)(H4,74,75,76)/t37-,38-,39-,40+,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1
InChIKeyPNRKJHCHLDBNFZ-UOFFNAEQSA-N
Species of MetaboliteComponentSourceComments
Microcystis (ncbitaxon:1125) - PubMed (22952627)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Piricyclamide 7005E2 (CHEBI:221895) is a peptide (CHEBI:16670)
IUPAC Name 
2-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,39S,42S,45S)-9-(4-aminobutyl)-6-(2-amino-2-oxoethyl)-39-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-21-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-3,30-dimethyl-33,36-bis(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.012,16]octatetracontan-27-yl]acetic acid