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CHEBI:230676 - Tyr(Me)AVP

ChEBI IDCHEBI:230676
ChEBI NameTyr(Me)AVP
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H67N15O12S2
Net Charge0
Average Mass1098.280
Monoisotopic Mass1097.45350
SMILESCOc1ccc(CC2NC(=O)C(N)CSSCC(C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(Cc3ccccc3)NC2=O)cc1
InChIInChI=1S/C47H67N15O12S2/c1-74-27-13-11-26(12-14-27)20-31-43(70)59-32(19-25-7-3-2-4-8-25)42(69)56-30(15-16-36(49)63)41(68)60-33(21-37(50)64)44(71)61-34(24-76-75-23-28(48)39(66)58-31)46(73)62-18-6-10-35(62)45(72)57-29(9-5-17-54-47(52)53)40(67)55-22-38(51)65/h2-4,7-8,11-14,28-35H,5-6,9-10,15-24,48H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H,55,67)(H,56,69)(H,57,72)(H,58,66)(H,59,70)(H,60,68)(H,61,71)(H4,52,53,54)
InChIKeySBEJNRRJIUNGOZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Tyr(Me)AVP (CHEBI:230676) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
1-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-methoxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Manual XrefsDatabases
HMDB0259349HMDB