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CHEBI:204393 - Kawaguchipeptin A

ChEBI IDCHEBI:204393
ChEBI NameKawaguchipeptin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC68H92N16O18
Net Charge0
Average Mass1421.578
Monoisotopic Mass1420.67755
SMILESCC(C)=CC[C@@]12C[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=O)N4[C@@H](C[C@@]5(CC=C(C)C)c6ccccc6N[C@@H]45)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N3[C@@H]1Nc1ccccc12
InChIInChI=1S/C68H92N16O18/c1-32(2)18-20-67-28-47-61(99)78-45(31-85)59(97)81-54(35(7)86)64(102)82-22-12-17-46(82)63(101)84-48(29-68(21-19-33(3)4)37-14-9-11-16-39(37)80-66(68)84)60(98)76-40(23-34(5)6)56(94)74-41(24-49(69)87)55(93)72-30-52(90)73-43(27-53(91)92)58(96)75-42(25-50(70)88)57(95)77-44(26-51(71)89)62(100)83(47)65(67)79-38-15-10-8-13-36(38)67/h8-11,13-16,18-19,34-35,40-48,54,65-66,79-80,85-86H,12,17,20-31H2,1-7H3,(H2,69,87)(H2,70,88)(H2,71,89)(H,72,93)(H,73,90)(H,74,94)(H,75,96)(H,76,98)(H,77,95)(H,78,99)(H,81,97)(H,91,92)/t35-,40-,41+,42+,43+,44+,45+,46+,47+,48+,54+,65+,66+,67+,68+/m1/s1
InChIKeySZGKSIQFXTWZJY-XNLLDMJTSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa NIES-88 (ncbitaxon:449441) - DOI (10.1016/0040-4020(96)00452-8)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Kawaguchipeptin A (CHEBI:204393) is a peptide (CHEBI:16670)
IUPAC Name 
2-[(3S,9S,12S,15S,17S,25S,28S,31S,34S,40S,43R,46S,48S,56S)-28,31,40-tris(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-17,48-bis(3-methylbut-2-enyl)-43-(2-methylpropyl)-2,8,11,14,27,30,33,36,39,42,45-undecaoxo-1,7,10,13,24,26,29,32,35,38,41,44,55-tridecazaoctacyclo[44.10.0.03,7.015,26.017,25.018,23.048,56.049,54]hexapentaconta-18,20,22,49,51,53-hexaen-34-yl]acetic acid
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