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CHEBI:213942 - [Gly1,D-Asp3,Dhb7]MC-Rhar

Default Structure
ChEBI IDCHEBI:213942
ChEBI Name[Gly1,D-Asp3,Dhb7]MC-Rhar
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H73N13O12
Net Charge0
Average Mass1024.191
Monoisotopic Mass1023.55016
SMILESCC=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](CCCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIInChI=1S/C48H73N13O12/c1-6-31-42(66)55-26-40(64)58-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-10-11-21-53-47(49)50)43(67)59-32(29(4)41(65)60-35(45(69)70)19-20-38(62)56-31)18-17-27(2)23-28(3)37(73-5)24-30-13-8-7-9-14-30/h6-9,13-14,17-18,23,28-29,32-37H,10-12,15-16,19-22,24-26H2,1-5H3,(H,55,66)(H,56,62)(H,57,63)(H,58,64)(H,59,67)(H,60,65)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,27-23+,31-6?/t28-,29-,32-,33-,34-,35+,36+,37-/m0/s1
InChIKeyXXDSTGLUHVLWDL-QXXCSYONSA-N
Species of MetaboliteComponentSourceComments
Cyanobacterium (ncbitaxon:102234) - PubMed (25675414)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[Gly1,D-Asp3,Dhb7]MC-Rhar (CHEBI:213942) is a peptide (CHEBI:16670)
IUPAC Name 
(8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-8-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid