CHEBI:168645 - Gluten exorphin B5

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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 Gluten exorphin B5
ChEBI ID CHEBI:168645
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H38N6O7
Net Charge 0
Average Mass 594.669
Monoisotopic Mass 594.28020
InChI InChI=1S/C30H38N6O7/c1-17(2)11-25(30(42)43)36-29(41)24(13-19-14-32-23-6-4-3-5-21(19)23)35-27(39)16-33-26(38)15-34-28(40)22(31)12-18-7-9-20(37)10-8-18/h3-10,14,17,22,24-25,32,37H,11-13,15-16,31H2,1-2H3,(H,33,38)(H,34,40)(H,35,39)(H,36,41)(H,42,43)/t22-,24-,25-/m0/s1
InChIKey RLDBWDFQAZNDLP-HVCNVCAESA-N
SMILES O=C(N[C@@H](CC(C)C)C(O)=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC=2C=3C(NC2)=CC=CC3
Metabolite of Species Details
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 Gluten exorphin B5 (CHEBI:168645) is a oligopeptide (CHEBI:25676)
IUPAC Name
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
Manual Xref Database
8114126 ChemSpider
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