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CHEBI:222443 - MC-WV

ChEBI IDCHEBI:222443
ChEBI NameMC-WV
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H70N8O12
Net Charge0
Average Mass1011.187
Monoisotopic Mass1010.51132
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cnc3ccccc23)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIInChI=1S/C53H70N8O12/c1-28(2)44-51(68)56-38(21-20-29(3)24-30(4)42(73-10)25-35-16-12-11-13-17-35)31(5)46(63)57-40(52(69)70)22-23-43(62)61(9)34(8)49(66)55-33(7)48(65)58-41(26-36-27-54-39-19-15-14-18-37(36)39)50(67)60-45(53(71)72)32(6)47(64)59-44/h11-21,24,27-28,30-33,38,40-42,44-45,54H,8,22-23,25-26H2,1-7,9-10H3,(H,55,66)(H,56,68)(H,57,63)(H,58,65)(H,59,64)(H,60,67)(H,69,70)(H,71,72)/b21-20+,29-24+/t30-,31-,32-,33+,38-,40+,41-,42-,44-,45+/m0/s1
InChIKeyUFZRCMUIGPFEPT-CGEDUOAOSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (32272622)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
MC-WV (CHEBI:222443) is a peptide (CHEBI:16670)
IUPAC Name 
(5R,8S,11R,12S,15S,18S,19S,22R)-8-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-15-propan-2-yl-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid