CHEBI:177753 - Delparantag

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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 Delparantag
ChEBI ID CHEBI:177753
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C56H79N13O12
Net Charge 0
Average Mass 1126.327
Monoisotopic Mass 1125.59712
InChI InChI=1S/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/t41-,42-,43-,44-/m0/s1
InChIKey PWFIFNGOPQUNIT-ITMZJIMRSA-N
SMILES O=C(NC1=CC(C(=O)N[C@@H](CCCCN)C(=O)NC2=CC(=C(OC)C=C2)C(=O)N)=C(OC)C=C1)[C@@H](NC(=O)C=3C=C(NC(=O)[C@@H](NC(=O)C=4C=C(NC(=O)[C@@H](N)CCCCN)C=CC4OC)CCCCN)C=CC3OC)CCCCN
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Delparantag (CHEBI:177753) is a amidobenzoic acid (CHEBI:48470)
IUPAC Name
N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
Manual Xrefs Databases
28528994 ChemSpider
D10343 KEGG DRUG
DB12955 KEGG DRUG
View more database links
Registry Number Type Source
872454-31-4 CAS Registry Number ChemIDplus