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CHEBI:215669 - Holrhizin A

ChEBI IDCHEBI:215669
ChEBI NameHolrhizin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H68N6O10
Net Charge0
Average Mass817.038
Monoisotopic Mass816.49969
SMILESCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C
InChIInChI=1S/C42H68N6O10/c1-9-12-13-14-18-21-32(49)46-34(25(4)5)40(55)45-31(24-29-19-16-15-17-20-29)39(54)44-30(22-23-33(50)51)38(53)47-35(26(6)10-2)41(56)43-28(8)37(52)48-36(42(57)58)27(7)11-3/h15-17,19-20,25-28,30-31,34-36H,9-14,18,21-24H2,1-8H3,(H,43,56)(H,44,54)(H,45,55)(H,46,49)(H,47,53)(H,48,52)(H,50,51)(H,57,58)/t26-,27-,28-,30-,31-,34-,35-,36-/m0/s1
InChIKeyAOSJRZIKVHUEBB-ZDTXDFEDSA-N
Species of MetaboliteComponentSourceComments
Mycetohabitans rhizoxinica (ncbitaxon:412963) - PubMed (30209475)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Holrhizin A (CHEBI:215669) is a peptide (CHEBI:16670)
IUPAC Name 
(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid