CHEBI:168586 - Phomopsin B

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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 Phomopsin B
ChEBI ID CHEBI:168586
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H46N6O12
Net Charge 0
Average Mass 754.794
Monoisotopic Mass 754.31737
InChI InChI=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+
InChIKey FHJKRASPFQAQCV-VGBCPRNWSA-N
SMILES O1C(C(NC(=O)C(NC(=O)C(NC)C(O)C2=CC1=C(O)C=C2)C(C)=C)C(=O)N3C(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
Phomopsis (NCBI:txid34399) See: PubMed
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
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 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 Xrefs Databases
29214322 ChemSpider
35014685 ChemSpider
HMDB0038884 HMDB
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