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CHEBI:216001 - Sinulariapeptide C

ChEBI IDCHEBI:216001
ChEBI NameSinulariapeptide C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40N4O6
Net Charge0
Average Mass540.661
Monoisotopic Mass540.29479
SMILESCC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)CC(C)C)C(=O)Nc1c(O)cccc1C(=O)O
InChIInChI=1S/C29H40N4O6/c1-6-18(4)24(27(36)32-25-20(29(38)39)13-10-14-23(25)34)31-26(35)22(16-19-11-8-7-9-12-19)33(5)28(37)21(30)15-17(2)3/h7-14,17-18,21-22,24,34H,6,15-16,30H2,1-5H3,(H,31,35)(H,32,36)(H,38,39)/t18-,21+,22-,24+/m1/s1
InChIKeyMLQHDGSFCHNUBX-QBTGUUFSSA-N
Species of MetaboliteComponentSourceComments
Simplicillium (ncbitaxon:292631) - PubMed (30006088)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Sinulariapeptide C (CHEBI:216001) is a peptide (CHEBI:16670)
IUPAC Name 
2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybenzoic acid
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71048861ChemSpider