CHEBI:187495 - Phomopsin A

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ChEBI Name Phomopsin A
ChEBI ID CHEBI:187495
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H45ClN6O12
Net Charge 0
Average Mass 789.240
Monoisotopic Mass 788.27840
InChI InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1
InChIKey FAFRRYBYQKPKSY-AJSRVUJESA-N
SMILES ClC=1C(O)=C2O[C@@]([C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)C(=C2)C1)C(C)=C)C(=O)N3[C@@H](C=CC3)C(=O)N/C(=C(/CC)\C)/C(=O)N/C(=C/C(O)=O)/C(O)=O)(CC)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
Phomopsis (NCBI:txid34399) 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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Phomopsin A (CHEBI:187495) is a oligopeptide (CHEBI:25676)
IUPAC Names
(E)-2-[[(E)-2-[[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid
ethyl 2-(2-ethyl-10-hydroxy-7-oxo-3,4,5,6-tetrahydro-2H-1-benzoxonin-8-yl)acetate
Manual Xrefs Databases
28285213 ChemSpider
4943049 ChemSpider
C19955 KEGG COMPOUND
HOS PDBeChem
View more database links
Registry Number Type Source
64925-80-0 CAS Registry Number ChemIDplus