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CHEBI:214703 - DHBmicrocystin-RR

ChEBI IDCHEBI:214703
ChEBI NameDHBmicrocystin-RR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H73N13O12
Net Charge0
Average Mass1024.191
Monoisotopic Mass1023.55016
SMILESCC=C1NC(=O)CC[C@H](C(=O)O)NC(=O)C(C)C(/C=C/C(C)=C/C(C)C(Cc2ccccc2)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C48H73N13O12/c1-7-31-42(66)55-29(5)41(65)59-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-11-21-53-47(49)50)43(67)58-32(28(4)40(64)60-35(45(69)70)19-20-38(62)56-31)18-17-26(2)23-27(3)37(73-6)24-30-13-9-8-10-14-30/h7-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,26-23+,31-7?/t27?,28?,29-,32?,33+,34+,35-,36-,37?/m1/s1
InChIKeyJIVQGWHGELHXHV-ZAMOJNFOSA-N
Species of MetaboliteComponentSourceComments
Planktothrix agardhii (ncbitaxon:1160) - DOI (10.1016/0040-4039(95)01824-2)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
DHBmicrocystin-RR (CHEBI:214703) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid