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CHEBI:221014 - [D-Asp3,Dhb7]MC-AhaR

ChEBI IDCHEBI:221014
ChEBI Name[D-Asp3,Dhb7]MC-AhaR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H74N10O12
Net Charge0
Average Mass995.189
Monoisotopic Mass994.54877
SMILESC/C=C1\NC(=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[C@H](C(=O)O)NC(=O)[C@H](CCCCC)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C49H74N10O12/c1-8-10-12-18-36-46(66)59-38(48(69)70)27-41(61)55-35(19-15-24-52-49(50)51)45(65)56-34(21-20-28(3)25-29(4)39(71-7)26-32-16-13-11-14-17-32)30(5)42(62)58-37(47(67)68)22-23-40(60)54-33(9-2)44(64)53-31(6)43(63)57-36/h9,11,13-14,16-17,20-21,25,29-31,34-39H,8,10,12,15,18-19,22-24,26-27H2,1-7H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,63)(H,58,62)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b21-20+,28-25+,33-9-/t29-,30-,31+,34-,35-,36-,37+,38+,39-/m0/s1
InChIKeyIHQWIGUDUPUIKA-SVJBVLHDSA-N
Species of MetaboliteComponentSourceComments
Planktothrix (ncbitaxon:54304) - PubMed (23531156)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[D-Asp3,Dhb7]MC-AhaR (CHEBI:221014) is a peptide (CHEBI:16670)
IUPAC Name 
(2Z,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-8-pentyl-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid