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CHEBI:220637 - [D-Asp3,Mser7]MC-RR

ChEBI IDCHEBI:220637
ChEBI Name[D-Asp3,Mser7]MC-RR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H75N13O13
Net Charge0
Average Mass1042.206
Monoisotopic Mass1041.56073
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C
InChIInChI=1S/C48H75N13O13/c1-26(22-27(2)37(74-6)23-30-12-8-7-9-13-30)16-17-31-28(3)40(65)59-34(45(70)71)18-19-39(64)61(5)36(25-62)44(69)55-29(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(63)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,27-29,31-37,62H,10-11,14-15,18-21,23-25H2,1-6H3,(H,55,69)(H,56,63)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,26-22+/t27-,28-,29+,31-,32-,33-,34+,35+,36-,37-/m0/s1
InChIKeyJSNLJCSMZZDASS-UPNJEQNISA-N
Species of MetaboliteComponentSourceComments
Planktothrix agardhii (ncbitaxon:1160) - PubMed (8357254)
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,Mser7]MC-RR (CHEBI:220637) is a peptide (CHEBI:16670)
IUPAC Name 
(2S,5R,8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid