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CHEBI:221908 - Piricyclamide 7005E4

ChEBI IDCHEBI:221908
ChEBI NamePiricyclamide 7005E4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC61H88N14O18S2
Net Charge0
Average Mass1369.589
Monoisotopic Mass1368.58424
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIInChI=1S/C61H88N14O18S2/c1-30(2)24-39-53(85)64-31(3)50(82)73-48(32(4)76)59(91)66-37(14-9-10-22-62)51(83)65-38(20-21-46(63)79)52(84)71-44-29-95-94-28-43(56(88)68-41(27-47(80)81)55(87)67-39)72-54(86)40(25-34-12-7-6-8-13-34)69-60(92)49(33(5)77)74-58(90)45-15-11-23-75(45)61(93)42(70-57(44)89)26-35-16-18-36(78)19-17-35/h6-8,12-13,16-19,30-33,37-45,48-49,76-78H,9-11,14-15,20-29,62H2,1-5H3,(H2,63,79)(H,64,85)(H,65,83)(H,66,91)(H,67,87)(H,68,88)(H,69,92)(H,70,89)(H,71,84)(H,72,86)(H,73,82)(H,74,90)(H,80,81)/t31-,32+,33+,37+,38-,39-,40-,41-,42-,43-,44+,45-,48-,49+/m0/s1
InChIKeyXARKTZSFRNJZPJ-FREXBYPZSA-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 7005E4 (CHEBI:221908) is a peptide (CHEBI:16670)
IUPAC Name 
2-[(1R,4S,7S,10S,13S,16R,19S,22S,25S,31S,34R,37S)-16-(4-aminobutyl)-19-(3-amino-3-oxopropyl)-37-benzyl-13,34-bis[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-10-methyl-7-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38-dodecaoxo-41,42-dithia-3,6,9,12,15,18,21,24,27,33,36,39-dodecazatricyclo[20.17.4.027,31]tritetracontan-4-yl]acetic acid