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CHEBI:200070 - Seco[D-Asp(3)]microcystin-RR

ChEBI IDCHEBI:200070
ChEBI NameSeco[D-Asp(3)]microcystin-RR
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H75N13O13
Net Charge0
Average Mass1042.206
Monoisotopic Mass1041.56073
SMILESCNC(=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[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C48H75N13O13/c1-26(23-27(2)37(74-7)24-31-13-9-8-10-14-31)17-18-32(28(3)40(65)60-35(45(70)71)19-20-38(63)53-6)58-43(68)33(15-11-21-54-47(49)50)57-39(64)25-36(46(72)73)61-44(69)34(16-12-22-55-48(51)52)59-41(66)29(4)56-42(67)30(5)62/h8-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-7H3,(H,53,63)(H,56,67)(H,57,64)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,49,50,54)(H4,51,52,55)/b18-17+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
InChIKeyRDMMSXPNHDOGME-LTPNNWFFSA-N
Species of MetaboliteComponentSourceComments
Planktothrix rubescens (ncbitaxon:59512) - DOI (10.1021/np034036r)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Seco[D-Asp(3)]microcystin-RR (CHEBI:200070) is a peptide (CHEBI:16670)
IUPAC Name 
(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-[[(2S)-2-[[(3R)-3-carboxy-3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-(2-oxopropanoylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-(methylamino)-5-oxopentanoic acid
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