CHEBI:185214 - 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-(3,4-dimethoxyphenyl)-1-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

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ChEBI Name 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[2-(3,4-dimethoxyphenyl)-1-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid
ChEBI ID CHEBI:185214
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H42N4O12S
Net Charge 0
Average Mass 694.750
Monoisotopic Mass 694.25199
InChI InChI=1S/C31H42N4O12S/c1-44-21-8-5-17(13-23(21)46-3)11-12-33-30(41)28(27(39)18-6-9-22(45-2)24(14-18)47-4)48-16-20(29(40)34-15-26(37)38)35-25(36)10-7-19(32)31(42)43/h5-6,8-9,13-14,19-20,27-28,39H,7,10-12,15-16,32H2,1-4H3,(H,33,41)(H,34,40)(H,35,36)(H,37,38)(H,42,43)
InChIKey QQJRHGYOARWFIK-UHFFFAOYSA-N
SMILES S(C(C(O)C1=CC(OC)=C(OC)C=C1)C(=O)NCCC2=CC(OC)=C(OC)C=C2)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
Metabolite of Species Details
Bos taurus (NCBI:txid9913) Found in spermatozoon (BTO:0001277). of strain Holstein [LBO:0000132] 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-{[2-(3,4-dimethoxyphenyl)-1-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CHEBI:185214) is a peptide (CHEBI:16670)
IUPAC Name
2-amino-5-[[1-(carboxymethylamino)-3-[1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxy-3-oxopropan-2-yl]sulanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Manual Xref Database
HMDB0135489 HMDB
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