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CHEBI:168586 - Phomopsin B

ChEBI IDCHEBI:168586
ChEBI NamePhomopsin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H46N6O12
Net Charge0
Average Mass754.794
Monoisotopic Mass754.31737
SMILESC=C(C)C1NC(=O)C(NC)C(O)c2ccc(O)c(c2)OC(C)(CC)C(C(=O)N2CC=CC2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O
InChIInChI=1S/C36H46N6O12/c1-8-18(5)26(32(49)38-20(35(52)53)16-24(44)45)40-30(47)21-11-10-14-42(21)34(51)29-36(6,9-2)54-23-15-19(12-13-22(23)43)28(46)27(37-7)33(50)39-25(17(3)4)31(48)41-29/h10-13,15-16,21,25,27-29,37,43,46H,3,8-9,14H2,1-2,4-7H3,(H,38,49)(H,39,50)(H,40,47)(H,41,48)(H,44,45)(H,52,53)/b20-16+,26-18+
InChIKeyFHJKRASPFQAQCV-VGBCPRNWSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Phomopsis (ncbitaxon:34399) - PubMed (18343465)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Phomopsin B (CHEBI:168586) is a oligopeptide (CHEBI:25676)
IUPAC Names 
(E)-2-[[(E)-2-[[1-[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-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate
Manual XrefsDatabases
35014685ChemSpider
HMDB0038884HMDB
29214322ChemSpider