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CHEBI:221902 - Piricyclamide 7005E3

ChEBI IDCHEBI:221902
ChEBI NamePiricyclamide 7005E3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC56H78N14O20S
Net Charge0
Average Mass1299.385
Monoisotopic Mass1298.52375
SMILESCSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIInChI=1S/C56H78N14O20S/c1-28(73)46-56(90)59-24-43(77)61-39(27-72)54(88)66-36(22-30-10-12-31(74)13-11-30)52(86)68-38(26-71)47(81)60-25-44(78)70-19-6-9-40(70)55(89)67-37(23-42(58)76)53(87)63-33(15-17-45(79)80)48(82)65-35(21-29-7-4-3-5-8-29)51(85)64-34(18-20-91-2)49(83)62-32(50(84)69-46)14-16-41(57)75/h3-5,7-8,10-13,28,32-40,46,71-74H,6,9,14-27H2,1-2H3,(H2,57,75)(H2,58,76)(H,59,90)(H,60,81)(H,61,77)(H,62,83)(H,63,87)(H,64,85)(H,65,82)(H,66,88)(H,67,89)(H,68,86)(H,69,84)(H,79,80)/t28-,32-,33-,34+,35+,36+,37+,38+,39+,40+,46+/m1/s1
InChIKeyPNRDFSRRPWPQQW-ROWIPVIWSA-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 7005E3 (CHEBI:221902) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
3-[(6S,9S,12S,18S,21S,24S,27S,30R,33S,36S)-33-(2-amino-2-oxoethyl)-21-(3-amino-3-oxopropyl)-27-benzyl-18-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-24-(2-methylsulanylethyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-30-yl]propanoic acid