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CHEBI:220678 - [D-Asp3]MC-HilR

ChEBI IDCHEBI:220678
ChEBI Name[D-Asp3]MC-HilR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H74N10O12
Net Charge0
Average Mass995.189
Monoisotopic Mass994.54877
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](C[C@@H](C)CC)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)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/C49H74N10O12/c1-10-27(2)24-37-46(66)58-38(48(69)70)26-40(60)54-35(17-14-22-52-49(50)51)45(65)55-34(19-18-28(3)23-29(4)39(71-9)25-33-15-12-11-13-16-33)30(5)42(62)56-36(47(67)68)20-21-41(61)59(8)32(7)44(64)53-31(6)43(63)57-37/h11-13,15-16,18-19,23,27,29-31,34-39H,7,10,14,17,20-22,24-26H2,1-6,8-9H3,(H,53,64)(H,54,60)(H,55,65)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,28-23+/t27-,29-,30-,31+,34-,35-,36+,37-,38+,39-/m0/s1
InChIKeyXRRFSPPWGAFDRM-UONDCLTESA-N
Species of MetaboliteComponentSourceComments
Planktothrix (ncbitaxon:54304) - PubMed (15322739)
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-HilR (CHEBI:220678) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid