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CHEBI:220673 - Cyanopeptolin 1009

ChEBI IDCHEBI:220673
ChEBI NameCyanopeptolin 1009
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H60ClN9O15S
Net Charge0
Average Mass1010.521
Monoisotopic Mass1009.36181
SMILESCCC(C)C1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)C(O)COS(=O)(=O)O)[C@H](C)OC1=O
InChIInChI=1S/C43H60ClN9O15S/c1-5-22(2)34-42(63)68-23(3)35(51-38(59)32(55)21-67-69(64,65)66)39(60)48-28(7-6-18-47-43(45)46)36(57)49-29-16-17-33(56)53(40(29)61)31(20-24-8-12-26(44)13-9-24)41(62)52(4)30(37(58)50-34)19-25-10-14-27(54)15-11-25/h8-15,22-23,28-35,54-56H,5-7,16-21H2,1-4H3,(H,48,60)(H,49,57)(H,50,58)(H,51,59)(H4,45,46,47)(H,64,65,66)/t22?,23-,28-,29-,30-,31-,32?,33+,34?,35-/m0/s1
InChIKeyUMAGMRJJJXPBOF-LHECNMIUSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (15184565)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cyanopeptolin 1009 (CHEBI:220673) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[3-[[(2S,5S,11S,12S,15S,18S,21R)-8-butan-2-yl-2-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulate