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CHEBI:214313 - [D-Asp3]MC-HarAba

ChEBI IDCHEBI:214313
ChEBI Name[D-Asp3]MC-HarAba
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H70N10O12
Net Charge0
Average Mass967.135
Monoisotopic Mass966.51747
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CC)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C47H70N10O12/c1-9-32-43(63)53-33(19-18-26(2)23-27(3)37(69-8)24-31-15-11-10-12-16-31)28(4)40(60)55-35(45(65)66)20-21-39(59)57(7)30(6)42(62)51-29(5)41(61)54-34(17-13-14-22-50-47(48)49)44(64)56-36(46(67)68)25-38(58)52-32/h10-12,15-16,18-19,23,27-29,32-37H,6,9,13-14,17,20-22,24-25H2,1-5,7-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b19-18+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
InChIKeyQGPGQAYAXHVIEF-VCTGLOHFSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (27394081)
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]MC-HarAba (CHEBI:214313) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-8-[4-(diaminomethylideneamino)butyl]-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid