CHEBI:216731 - Verruculin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Verruculin
ChEBI ID CHEBI:216731
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C47H66N8O11
Net Charge 0
Average Mass 919.090
Monoisotopic Mass 918.48510
InChI InChI=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
InChIKey ICWLKWHGMBCBAK-YNKYPGRTSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCC)CCC(=O)N)C(=O)NCCC(=O)N[C@@H](C(N[C@H](C(N[C@@H]1CC2=CC=C(O)C=C2)=O)CO)=O)CC=3C4=C(C=CC=C4)NC3)C
Metabolite of Species Details
Didymosphaeria (NCBI:txid85947) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 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 Xref Database
101935350 ChemSpider
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