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CHEBI:219425 - Xenoamicin B

ChEBI IDCHEBI:219425
ChEBI NameXenoamicin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC65H111N13O15
Net Charge0
Average Mass1314.679
Monoisotopic Mass1313.83226
SMILESCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)NCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)[C@H](C)CC)C(C)C
InChIInChI=1S/C65H111N13O15/c1-19-23-46(79)77-28-21-24-44(77)58(85)67-40(17)55(82)71-49(35(9)10)61(88)70-43(31-33(5)6)57(84)75-52(38(15)20-2)63(90)76-53-41(18)93-65(92)51(37(13)14)74-59(86)45-25-22-29-78(45)47(80)26-27-66-54(81)39(16)68-60(87)48(34(7)8)72-56(83)42(30-32(3)4)69-62(89)50(36(11)12)73-64(53)91/h32-45,48-53H,19-31H2,1-18H3,(H,66,81)(H,67,85)(H,68,87)(H,69,89)(H,70,88)(H,71,82)(H,72,83)(H,73,91)(H,74,86)(H,75,84)(H,76,90)/t38-,39-,40-,41-,42-,43-,44+,45-,48+,49+,50+,51+,52+,53-/m1/s1
InChIKeyDFDVLEYIRDIPRI-XQSXIURMSA-N
Species of MetaboliteComponentSourceComments
Xenorhabdus (ncbitaxon:626) - PubMed (24203528)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Xenoamicin B (CHEBI:219425) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-1-butanoyl-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(7R,10S,13R,16S,19R,20R,23S,26R)-7,20-dimethyl-13-(2-methylpropyl)-2,6,9,12,15,18,22,25-octaoxo-10,16,23-tri(propan-2-yl)-21-oxa-1,5,8,11,14,17,24-heptazabicyclo[24.3.0]nonacosan-19-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide