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CHEBI:216442 - Asperphenin B

ChEBI IDCHEBI:216442
ChEBI NameAsperphenin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H61N5O11
Net Charge0
Average Mass811.974
Monoisotopic Mass811.43676
SMILESCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(=O)c1cc(C)cc(O)c1C(=O)c1c(O)cccc1O)CC(C)C
InChIInChI=1S/C42H61N5O11/c1-5-6-7-8-9-10-11-13-27(48)22-37(55)46-30(23-36(44)54)42(58)47-29(16-17-35(43)53)41(57)45-26(18-24(2)3)21-33(51)28-19-25(4)20-34(52)38(28)40(56)39-31(49)14-12-15-32(39)50/h12,14-15,19-20,24,26-27,29-30,48-50,52H,5-11,13,16-18,21-23H2,1-4H3,(H2,43,53)(H2,44,54)(H,45,57)(H,46,55)(H,47,58)/t26-,27+,29-,30-/m0/s1
InChIKeyFETSGBKTQVYEAV-OEKFVFTMSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (28387122)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Asperphenin B (CHEBI:216442) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-2-[[(2S)-4-amino-2-[[(3R)-3-hydroxydodecanoyl]amino]-4-oxobutanoyl]amino]-N-[(3S)-1-[2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylphenyl]-5-methyl-1-oxohexan-3-yl]pentanediamide
Manual XrefsDatabases
61708445ChemSpider