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CHEBI:230075 - Substance P (6-11), arg(6)-trp(7,9)-Me-phe(8)-

ChEBI IDCHEBI:230075
ChEBI NameSubstance P (6-11), arg(6)-trp(7,9)-Me-phe(8)-
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H66N12O6S
Net Charge0
Average Mass951.212
Monoisotopic Mass950.49490
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cnc2ccccc12)NC(=O)[C@@H](N)Cc1ccc(C)cc1)C(=O)NC(=O)[C@@H](Cc1cnc2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C49H66N12O6S/c1-28(2)22-40(60-47(66)41(24-31-26-55-37-13-7-5-10-33(31)37)59-44(63)36(51)23-30-17-15-29(3)16-18-30)46(65)57-39(19-21-68-4)45(64)61-48(67)42(25-32-27-56-38-14-8-6-11-34(32)38)58-43(62)35(50)12-9-20-54-49(52)53/h5-8,10-11,13-18,26-28,35-36,39-42,55-56H,9,12,19-25,50-51H2,1-4H3,(H,57,65)(H,58,62)(H,59,63)(H,60,66)(H4,52,53,54)(H,61,64,67)/t35-,36-,39-,40-,41+,42+/m0/s1
InChIKeyXYWLXVYDTHKSAT-ZZDDQDSOSA-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)
Substance P (6-11), arg(6)-trp(7,9)-Me-phe(8)- (CHEBI:230075) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-N-[(2S)-1-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulanyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide
Manual XrefsDatabases
115903ChemSpider