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CHEBI:226454 - Bisoxazolomycin

ChEBI IDCHEBI:226454
ChEBI NameBisoxazolomycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC70H100N6O19
Net Charge0
Average Mass1329.593
Monoisotopic Mass1328.70432
SMILESCO[C@@H](C[C@@H](C)[C@@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CC=CCc1cnco1)[C@]1(O)[C@@H](C)C(=O)N(C)[C@]1(COC(=O)[C@@]1(CO)N(C)C(=O)[C@H](C)[C@@]1(O)[C@H](C[C@@H](C)[C@@H](O)C=CC=CCNC(=O)C(C)(C)[C@H](O)C(C)=CC=CC=CCc1cnco1)OC)C(=O)O
InChIInChI=1S/C70H100N6O19/c1-45(29-21-15-17-23-31-51-39-71-43-94-51)57(80)65(7,8)61(84)73-35-27-19-25-33-53(78)47(3)37-55(91-13)69(89)49(5)59(82)75(11)67(69,41-77)64(88)93-42-68(63(86)87)70(90,50(6)60(83)76(68)12)56(92-14)38-48(4)54(79)34-26-20-28-36-74-62(85)66(9,10)58(81)46(2)30-22-16-18-24-32-52-40-72-44-95-52/h15-30,33-34,39-40,43-44,47-50,53-58,77-81,89-90H,31-32,35-38,41-42H2,1-14H3,(H,73,84)(H,74,85)(H,86,87)/t47-,48-,49+,50+,53+,54+,55+,56+,57-,58-,67-,68-,69-,70-/m1/s1
InChIKeyOMGKRUDZMBHLGW-LTXZWORJSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (28951599)
ChEBI Ontology
Outgoing Relation(s)
Bisoxazolomycin (CHEBI:226454) is a α-amino acid ester (CHEBI:46874)
IUPAC Name 
(2S,3S,4R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-3-[(1S,3R,4R)-4-hydroxy-9-[[(3R)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-2-(hydroxymethyl)-1,4-dimethyl-5-oxopyrrolidine-2-carbonyl]oxymethyl]-3-[(1S,3R,4R)-4-hydroxy-9-[[(3R)-3-hydroxy-2,2,4-trimethyl-10-(1,3-oxazol-5-yl)deca-4,6,8-trienoyl]amino]-1-methoxy-3-methylnona-5,7-dienyl]-1,4-dimethyl-5-oxopyrrolidine-2-carboxylic acid