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CHEBI:198453 - Avellanin A

ChEBI IDCHEBI:198453
ChEBI NameAvellanin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC31H39N5O5
Net Charge0
Average Mass561.683
Monoisotopic Mass561.29512
SMILESCCC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)c2ccccc2NC1=O
InChIInChI=1S/C31H39N5O5/c1-5-19(2)26-29(39)33-23-15-10-9-14-22(23)30(40)36-17-11-16-24(36)31(41)35(4)25(18-21-12-7-6-8-13-21)28(38)32-20(3)27(37)34-26/h6-10,12-15,19-20,24-26H,5,11,16-18H2,1-4H3,(H,32,38)(H,33,39)(H,34,37)/t19?,20-,24+,25-,26+/m1/s1
InChIKeyYTLVJHJIRIHWGD-YLMJERMXSA-N
Species of MetaboliteComponentSourceComments
Hamigera avellanea (ncbitaxon:39317) - PubMed (3664819)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Avellanin A (CHEBI:198453) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(7S,10R,13R,16S)-10-benzyl-16-butan-2-yl-9,13-dimethyl-3,9,12,15,18-pentazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-triene-2,8,11,14,17-pentone
Manual XrefsDatabases
78436358ChemSpider