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CHEBI:201965 - Nannochelin B

ChEBI IDCHEBI:201965
ChEBI NameNannochelin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H46N4O13
Net Charge0
Average Mass754.790
Monoisotopic Mass754.30614
SMILESCOC(=O)[C@H](CCCCN(O)C(=O)/C=C/c1ccccc1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C37H46N4O13/c1-54-35(48)29(17-9-11-23-41(53)33(45)21-19-27-14-6-3-7-15-27)39-31(43)25-37(51,36(49)50)24-30(42)38-28(34(46)47)16-8-10-22-40(52)32(44)20-18-26-12-4-2-5-13-26/h2-7,12-15,18-21,28-29,51-53H,8-11,16-17,22-25H2,1H3,(H,38,42)(H,39,43)(H,46,47)(H,49,50)/b20-18+,21-19+/t28-,29-,37?/m0/s1
InChIKeyMSIKUOJWOBZEKW-UYXGXLLSSA-N
Species of MetaboliteComponentSourceComments
Nannocystis (ncbitaxon:53) - PubMed (1556005)
ChEBI Ontology
Outgoing Relation(s)
Nannochelin B (CHEBI:201965) is a α-amino acid ester (CHEBI:46874)
IUPAC Name 
2-[2-[[(1S)-1-carboxy-5-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]pentyl]amino]-2-oxoethyl]-2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
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78439635ChemSpider