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CHEBI:210788 - Nannochelin A

ChEBI IDCHEBI:210788
ChEBI NameNannochelin A
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SubmitterMetaboLights
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FormulaC38H48N4O13
Net Charge0
Average Mass768.817
Monoisotopic Mass768.32179
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)OC)C(=O)O
InChIInChI=1S/C38H48N4O13/c1-54-35(47)29(17-9-11-23-41(52)33(45)21-19-27-13-5-3-6-14-27)39-31(43)25-38(51,37(49)50)26-32(44)40-30(36(48)55-2)18-10-12-24-42(53)34(46)22-20-28-15-7-4-8-16-28/h3-8,13-16,19-22,29-30,51-53H,9-12,17-18,23-26H2,1-2H3,(H,39,43)(H,40,44)(H,49,50)/b21-19+,22-20+/t29-,30-/m0/s1
InChIKeyPLSKKAXSAYSCJS-HTPZWQEUSA-N
Species of MetaboliteComponentSourceComments
Nannocystis (ncbitaxon:53) - PubMed (1556005)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Nannochelin A (CHEBI:210788) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[2-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoic acid
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