Pendetide (CHEBI:230737)

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CHEBI:230737 - Pendetide

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ChEBI ID	CHEBI:230737
ChEBI Name	Pendetide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C31H47N7O14
Net Charge	0
Average Mass	741.752
Monoisotopic Mass	741.31810
SMILES	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O
InChI	InChI=1S/C31H47N7O14/c32-14-24(40)34-23(13-20-4-6-21(39)7-5-20)30(50)35-22(31(51)52)3-1-2-8-33-25(41)15-37(17-27(44)45)11-9-36(16-26(42)43)10-12-38(18-28(46)47)19-29(48)49/h4-7,22-23,39H,1-3,8-19,32H2,(H,33,41)(H,34,40)(H,35,50)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,51,52)/t22-,23-/m0/s1
InChIKey	ZMEWRPBAQVSBBB-GOTSBHOMSA-N

Species of Metabolite	Component	Source	Comments
Mus musculus (ncbitaxon:10090)	feces (BTO:0000440)	MetaboLights (MTBLS9100)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Pendetide (CHEBI:230737) is a peptide (CHEBI:16670)

IUPAC Name
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoic acid

Manual Xrefs	Databases
16737038	ChemSpider