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CHEBI:214225 - [Dha7]MC-HtyR

ChEBI IDCHEBI:214225
ChEBI Name[Dha7]MC-HtyR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H72N10O13
Net Charge0
Average Mass1045.205
Monoisotopic Mass1044.52803
SMILESC=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C52H72N10O13/c1-28(26-29(2)41(75-7)27-35-12-9-8-10-13-35)15-21-37-30(3)44(65)61-40(50(71)72)23-24-42(64)56-32(5)46(67)57-33(6)47(68)60-39(22-18-34-16-19-36(63)20-17-34)49(70)62-43(51(73)74)31(4)45(66)59-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,29-31,33,37-41,43,63H,5,11,14,18,22-25,27H2,1-4,6-7H3,(H,56,64)(H,57,67)(H,58,69)(H,59,66)(H,60,68)(H,61,65)(H,62,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,28-26+/t29-,30-,31-,33+,37-,38-,39-,40+,41-,43+/m0/s1
InChIKeyKGAVCHMHGJSYBJ-ZNUBTALFSA-N
Species of MetaboliteComponentSourceComments
Anabaenaspecies 66 (ncbitaxon:46232) - DOI (10.1021/tx00029a011)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Dha7]MC-HtyR (CHEBI:214225) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid