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CHEBI:213992 - [D-Asp3]MC-ER

ChEBI IDCHEBI:213992
ChEBI Name[D-Asp3]MC-ER
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H68N10O14
Net Charge0
Average Mass997.117
Monoisotopic Mass996.49165
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCC(=O)O)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/C47H68N10O14/c1-25(22-26(2)36(71-7)23-30-12-9-8-10-13-30)15-16-31-27(3)40(62)55-34(45(67)68)17-19-38(59)57(6)29(5)42(64)51-28(4)41(63)54-33(18-20-39(60)61)44(66)56-35(46(69)70)24-37(58)52-32(43(65)53-31)14-11-21-50-47(48)49/h8-10,12-13,15-16,22,26-28,31-36H,5,11,14,17-21,23-24H2,1-4,6-7H3,(H,51,64)(H,52,58)(H,53,65)(H,54,63)(H,55,62)(H,56,66)(H,60,61)(H,67,68)(H,69,70)(H4,48,49,50)/b16-15+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1
InChIKeyAHXOFCOHTAKFKX-KAXOOBBASA-N
Species of MetaboliteComponentSourceComments
Planktothrix prolifica NIVA-CYA 544 (ncbitaxon:1255362) - PubMed (31731697)
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-ER (CHEBI:213992) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-8-(2-carboxyethyl)-15-[3-(diaminomethylideneamino)propyl]-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