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CHEBI:199261 - Adda-D-Glu(gamma)-Mdha-D-Ala-L-Leu-D-MeAsp(beta)-L-Arg-OH

ChEBI IDCHEBI:199261
ChEBI NameAdda-D-Glu(gamma)-Mdha-D-Ala-L-Leu-D-MeAsp(beta)-L-Arg-OH
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H76N10O13
Net Charge0
Average Mass1013.204
Monoisotopic Mass1012.55933
SMILESC=C(C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N(C)C(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](C)[C@@H](N)/C=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC
InChIInChI=1S/C49H76N10O13/c1-26(2)23-37(45(66)58-40(48(70)71)30(6)42(63)56-36(47(68)69)17-14-22-53-49(51)52)57-43(64)31(7)54-44(65)32(8)59(9)46(67)35(20-21-39(60)61)55-41(62)29(5)34(50)19-18-27(3)24-28(4)38(72-10)25-33-15-12-11-13-16-33/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25,50H2,1-7,9-10H3,(H,54,65)(H,55,62)(H,56,63)(H,57,64)(H,58,66)(H,60,61)(H,68,69)(H,70,71)(H4,51,52,53)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35+,36-,37-,38-,40+/m0/s1
InChIKeyMDLRMBQBQKNBKL-FDEKQDHZSA-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)
Adda-D-Glu(gamma)-Mdha-D-Ala-L-Leu-D-MeAsp(beta)-L-Arg-OH (CHEBI:199261) is a peptide (CHEBI:16670)
IUPAC Name 
(2R,3S)-2-[[(2S)-2-[[(2R)-2-[2-[[(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-4-carboxybutanoyl]-methylamino]prop-2-enoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-4-oxobutanoic acid
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