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CHEBI:214097 - [D-Asp3,(E)-Dhb7]MC-YR

ChEBI IDCHEBI:214097
ChEBI Name[D-Asp3,(E)-Dhb7]MC-YR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H70N10O13
Net Charge0
Average Mass1031.178
Monoisotopic Mass1030.51238
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](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C51H70N10O13/c1-7-35-46(67)55-31(5)45(66)60-39(25-33-16-18-34(62)19-17-33)48(69)61-40(50(72)73)27-43(64)57-37(14-11-23-54-51(52)53)47(68)58-36(30(4)44(65)59-38(49(70)71)21-22-42(63)56-35)20-15-28(2)24-29(3)41(74-6)26-32-12-9-8-10-13-32/h7-10,12-13,15-20,24,29-31,36-41,62H,11,14,21-23,25-27H2,1-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,68)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+,35-7+/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1
InChIKeyHCSRXVAEHOQWBK-RYYUPNNBSA-N
Species of MetaboliteComponentSourceComments
Cyanobacterium (ncbitaxon:102234) - PubMed (24614281)
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,(E)-Dhb7]MC-YR (CHEBI:214097) is a peptide (CHEBI:16670)
IUPAC Name 
(2E,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-8-[(4-hydroxyphenyl)methyl]-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-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid