CHEBI:219419 - Xenoamicin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Xenoamicin A
ChEBI ID CHEBI:219419
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C64H109N13O15
Net Charge 0
Average Mass 1300.652
Monoisotopic Mass 1299.81661
InChI InChI=1S/C64H109N13O15/c1-19-23-44(78)76-28-21-24-42(76)56(83)66-39(17)54(81)69-47(33(7)8)59(86)68-41(30-31(3)4)55(82)74-51(37(15)20-2)62(89)75-52-40(18)92-64(91)50(36(13)14)73-57(84)43-25-22-29-77(43)45(79)26-27-65-53(80)38(16)67-58(85)46(32(5)6)70-60(87)48(34(9)10)71-61(88)49(35(11)12)72-63(52)90/h31-43,46-52H,19-30H2,1-18H3,(H,65,80)(H,66,83)(H,67,85)(H,68,86)(H,69,81)(H,70,87)(H,71,88)(H,72,90)(H,73,84)(H,74,82)(H,75,89)/t37-,38-,39-,40-,41-,42+,43-,46+,47+,48-,49+,50+,51+,52-/m1/s1
InChIKey JQWFRQJTZVLPIQ-HSIBCVILSA-N
SMILES O=C1O[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H]2N(C(=O)CCC)CCC2)C)C(C)C)CC(C)C)[C@@H](CC)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(NCCC(N3[C@@H](C(N[C@H]1C(C)C)=O)CCC3)=O)=O)C)C(C)C)C(C)C)C(C)C)C
Metabolite of Species Details
Xenorhabdus (NCBI:txid626) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Xenoamicin A (CHEBI:219419) 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-2,6,9,12,15,18,22,25-octaoxo-10,13,16,23-tetra(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