CHEBI:219973 - W493 A

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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 W493 A
ChEBI ID CHEBI:219973
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C44H71N7O11
Net Charge 0
Average Mass 874.090
Monoisotopic Mass 873.52116
InChI InChI=1S/C44H71N7O11/c1-8-9-10-11-12-13-14-15-16-26(4)34-24-36(55)50-38(29(7)52)43(60)47-27(5)39(56)46-28(6)40(57)48-32(21-22-35(45)54)41(58)49-33(23-30-17-19-31(53)20-18-30)42(59)51-37(25(2)3)44(61)62-34/h17-20,25-29,32-34,37-38,52-53H,8-16,21-24H2,1-7H3,(H2,45,54)(H,46,56)(H,47,60)(H,48,57)(H,49,58)(H,50,55)(H,51,59)/t26-,27+,28-,29-,32+,33-,34+,37+,38-/m1/s1
InChIKey BRLXWEGCLDQJEL-OOQNKUTCSA-N
SMILES O=C1O[C@H]([C@@H](CCCCCCCCCC)C)CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(N[C@H](C(N[C@@H](C(N[C@H]1C(C)C)=O)CC2=CC=C(O)C=C2)=O)CCC(=O)N)=O)C)C)[C@H](O)C
Metabolite of Species Details
Fusariumspecies (NCBI:txid29916) See: PubMed
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 W493 A (CHEBI:219973) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(3S,6R,9S,12R,15S,18R,22S)-22-[(2R)-dodecan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-12,15-dimethyl-2,5,8,11,14,17,20-heptaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-9-yl]propanamide
Manual Xref Database
24666597 ChemSpider
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