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CHEBI:201187 - L-Phe-D-MeAsp(beta)-L-Arg-Adda-D-Glu(gamma)-Mdha-D-Ala-OH

ChEBI IDCHEBI:201187
ChEBI NameL-Phe-D-MeAsp(beta)-L-Arg-Adda-D-Glu(gamma)-Mdha-D-Ala-OH
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H74N10O13
Net Charge0
Average Mass1047.221
Monoisotopic Mass1046.54368
SMILESC=C(C(=O)N[C@@H](C)C(=O)O)N(C)C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](C)[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)OC)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C52H74N10O13/c1-30(26-31(2)42(74-7)28-36-18-13-10-14-19-36)21-22-38(32(3)45(66)60-40(23-24-43(63)64)50(71)62(6)34(5)46(67)57-33(4)51(72)73)58-48(69)39(20-15-25-56-52(54)55)59-49(70)41(29-44(65)75-8)61-47(68)37(53)27-35-16-11-9-12-17-35/h9-14,16-19,21-22,26,31-33,37-42H,5,15,20,23-25,27-29,53H2,1-4,6-8H3,(H,57,67)(H,58,69)(H,59,70)(H,60,66)(H,61,68)(H,63,64)(H,72,73)(H4,54,55,56)/b22-21+,30-26+/t31-,32-,33-,37-,38+,39-,40+,41+,42-/m0/s1
InChIKeyXRXBRZUIHOEFDK-VWLIMPBISA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena (ncbitaxon:70799) - DOI (10.1016/s0040-4039(00)61500-9)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
L-Phe-D-MeAsp(beta)-L-Arg-Adda-D-Glu(gamma)-Mdha-D-Ala-OH (CHEBI:201187) is a peptide (CHEBI:16670)
IUPAC Name 
(4R)-4-[[(2S,3R,4E,6E,8S,9S)-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[3-[[(1S)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-5-oxopentanoic acid
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