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CHEBI:216731 - Verruculin

ChEBI IDCHEBI:216731
ChEBI NameVerruculin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H66N8O11
Net Charge0
Average Mass919.090
Monoisotopic Mass918.48510
SMILESCCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)NCCC(=O)N[C@H](Cc2cnc3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O[C@@H]1C
InChIInChI=1S/C47H66N8O11/c1-3-4-5-6-7-8-9-10-11-16-40(59)51-35(21-22-39(48)58)43(61)55-42-29(2)66-47(65)37(25-30-17-19-32(57)20-18-30)53-45(63)38(28-56)54-44(62)36(52-41(60)23-24-49-46(42)64)26-31-27-50-34-15-13-12-14-33(31)34/h12-15,17-20,27,29,35-38,42,50,56-57H,3-11,16,21-26,28H2,1-2H3,(H2,48,58)(H,49,64)(H,51,59)(H,52,60)(H,53,63)(H,54,62)(H,55,61)/t29-,35-,36-,37-,38+,42+/m1/s1
InChIKeyICWLKWHGMBCBAK-YNKYPGRTSA-N
Species of MetaboliteComponentSourceComments
Didymosphaeria (ncbitaxon:85947) - DOI (10.1016/j.tet.2020.131497)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Verruculin (CHEBI:216731) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-2-(dodecanoylamino)-N-[(3R,6S,9R,16S,17R)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]pentanediamide
Manual XrefsDatabases
101935350ChemSpider