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CHEBI:197908 - (2R,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S,4E,6E,8S,9S)-1-[[(1R)-1-carboxy-4-[[3-[[(1R)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-4-oxobutyl]amino]-9-methoxy-2,6,8-trimethyl-1-oxo-10-phenyldeca-4,6-dien-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutanoic acid

ChEBI IDCHEBI:197908
ChEBI Name(2R,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S,4E,6E,8S,9S)-1-[[(1R)-1-carboxy-4-[[3-[[(1R)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-4-oxobutyl]amino]-9-methoxy-2,6,8-trimethyl-1-oxo-10-phenyldeca-4,6-dien-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H76N10O13
Net Charge0
Average Mass1013.204
Monoisotopic Mass1012.55933
SMILESC=C(C(=O)N[C@H](C)C(=O)O)N(C)C(=O)CC[C@@H](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](C)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C49H76N10O13/c1-26(2)23-34(50)44(64)58-40(48(70)71)30(6)42(62)56-36(17-14-22-53-49(51)52)45(65)55-35(19-18-27(3)24-28(4)38(72-10)25-33-15-12-11-13-16-33)29(5)41(61)57-37(47(68)69)20-21-39(60)59(9)32(8)43(63)54-31(7)46(66)67/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,54,63)(H,55,65)(H,56,62)(H,57,61)(H,58,64)(H,66,67)(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
InChIKeyIENVPMAERSWHAY-RNJNOEPSSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1021/jo00117a017)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2R,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S,4E,6E,8S,9S)-1-[[(1R)-1-carboxy-4-[[3-[[(1R)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-4-oxobutyl]amino]-9-methoxy-2,6,8-trimethyl-1-oxo-10-phenyldeca-4,6-dien-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutanoic acid (CHEBI:197908) is a peptide (CHEBI:16670)
IUPAC Name 
(2R,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S,4E,6E,8S,9S)-1-[[(1R)-1-carboxy-4-[[3-[[(1R)-1-carboxyethyl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-4-oxobutyl]amino]-9-methoxy-2,6,8-trimethyl-1-oxo-10-phenyldeca-4,6-dien-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-4-oxobutanoic acid
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