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CHEBI:224012 - Micropeptin 90

ChEBI IDCHEBI:224012
ChEBI NameMicropeptin 90
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H59N9O15S
Net Charge0
Average Mass962.049
Monoisotopic Mass961.38513
SMILESCC(C)C1NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)C(CCC2O)NC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](NC(=O)C(O)COS(=O)(=O)O)[C@@H](C)OC1=O
InChIInChI=1S/C42H59N9O15S/c1-22(2)33-41(61)66-23(3)34(49-37(57)31(53)21-65-67(62,63)64)38(58)46-27(11-8-18-45-42(43)44)35(55)47-28-16-17-32(54)51(39(28)59)30(20-24-9-6-5-7-10-24)40(60)50(4)29(36(56)48-33)19-25-12-14-26(52)15-13-25/h5-7,9-10,12-15,22-23,27-34,52-54H,8,11,16-21H2,1-4H3,(H,46,58)(H,47,55)(H,48,56)(H,49,57)(H4,43,44,45)(H,62,63,64)/t23-,27?,28?,29?,30+,31?,32?,33?,34+/m1/s1
InChIKeyXYLRPTCPMWMQJO-MWCWOELWSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - DOI (10.1016/0040-4039(95)00547-p)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Micropeptin 90 (CHEBI:224012) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
[3-[[(2S,11R,12S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulate
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8571571ChemSpider