CHEBI:213429 - Phomalide

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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 Phomalide
ChEBI ID CHEBI:213429
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H43N3O7
Net Charge 0
Average Mass 557.688
Monoisotopic Mass 557.31010
InChI InChI=1S/C30H43N3O7/c1-8-21-29(37)40-24(16-20-12-10-9-11-13-20)30(38)39-23(15-18(4)5)27(35)32-22(14-17(2)3)26(34)33-25(19(6)7)28(36)31-21/h8-13,17-19,22-25H,14-16H2,1-7H3,(H,31,36)(H,32,35)(H,33,34)/b21-8+/t22-,23+,24+,25+/m1/s1
InChIKey CFTIBXPRNRXQEG-TYHNAPLMSA-N
SMILES O=C/1O[C@H](C(=O)O[C@H](C(=O)N[C@@H](C(N[C@H](C(N\C1=C\C)=O)C(C)C)=O)CC(C)C)CC(C)C)CC2=CC=CC=C2
Metabolite of Species Details
Plenodomus lingam (NCBI:txid5022) 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 Phomalide (CHEBI:213429) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S,6E,9S,12R,15S)-3-benzyl-6-ethylidene-12,15-bis(2-methylpropyl)-9-propan-2-yl-1,4-dioxa-7,10,13-triazacyclopentadecane-2,5,8,11,14-pentone
Manual Xref Database
9093971 ChemSpider
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