CHEBI:169765 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(4,5-dihydroxy-2,3-dimethoxyphenyl)-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

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ChEBI Name 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(4,5-dihydroxy-2,3-dimethoxyphenyl)-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
ChEBI ID CHEBI:169765
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H29N3O11S
Net Charge 0
Average Mass 531.530
Monoisotopic Mass 531.15228
InChI InChI=1S/C21H29N3O11S/c1-34-18-10(7-13(26)17(30)19(18)35-2)14(5-6-25)36-9-12(20(31)23-8-16(28)29)24-15(27)4-3-11(22)21(32)33/h6-7,11-12,14,26,30H,3-5,8-9,22H2,1-2H3,(H,23,31)(H,24,27)(H,28,29)(H,32,33)
InChIKey NGBOHVUZPSQBPZ-UHFFFAOYSA-N
SMILES S(C(C=1C(OC)=C(OC)C(O)=C(O)C1)CC=O)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
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 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[1-(4,5-dihydroxy-2,3-dimethoxyphenyl)-3-oxopropyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:169765) is a peptide (CHEBI:16670)
IUPAC Name
2-amino-5-[[1-(carboxymethylamino)-3-[1-(4,5-dihydroxy-2,3-dimethoxyphenyl)-3-oxopropyl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual Xref Database
HMDB0128696 HMDB
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