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CHEBI:213986 - [D-Asp3]MC-EE

ChEBI IDCHEBI:213986
ChEBI Name[D-Asp3]MC-EE
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H63N7O16
Net Charge0
Average Mass970.043
Monoisotopic Mass969.43313
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](CCC(=O)O)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/C46H63N7O16/c1-24(21-25(2)35(69-7)22-29-11-9-8-10-12-29)13-14-30-26(3)40(60)51-33(45(65)66)15-18-37(55)53(6)28(5)42(62)47-27(4)41(61)50-32(17-20-39(58)59)44(64)52-34(46(67)68)23-36(54)48-31(43(63)49-30)16-19-38(56)57/h8-14,21,25-27,30-35H,5,15-20,22-23H2,1-4,6-7H3,(H,47,62)(H,48,54)(H,49,63)(H,50,61)(H,51,60)(H,52,64)(H,56,57)(H,58,59)(H,65,66)(H,67,68)/b14-13+,24-21+/t25-,26-,27+,30-,31-,32-,33+,34+,35-/m0/s1
InChIKeyRRMMYXRMUVPVRF-NSKJAONYSA-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-EE (CHEBI:213986) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,15S,18S,19S,22R)-8,15-bis(2-carboxyethyl)-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