Mrv0541 03111411252D          

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    5.5164   -1.6446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2309   -1.2320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2309   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    0.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1026    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -0.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  1  0  0  0
 12 30  1  6  0  0  0
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 12 14  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  6  0  0  0
 13 26  1  6  0  0  0
 17 27  1  6  0  0  0
 14 28  1  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  6  0  0  0
 16 28  1  0  0  0  0
 28 31  2  0  0  0  0
 18 32  1  6  0  0  0
 18 33  1  1  0  0  0
M  END
> <ID>
CHEBI:29630

> <NAME>
methymycin

> <DEFINITION>
A twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae.

> <STAR>
3

> <IUPAC_NAME>
(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside

> <FORMULA>
C25H43NO7

> <MASS>
469.61140

> <MONOISOTOPIC_MASS>
469.30395

> <CHARGE>
0

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O

> <INCHI>
InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1

> <INCHIKEY>
HUKYPYXOBINMND-HYUJHOPRSA-N

> <CAS_REGISTRY_NUMBER>
497-72-3

> <REAXYS_REGISTRY_NUMBER>
61348

> <CHEMIDPLUS>
497-72-3

> <KEGG_COMPOUND_ACCESSION>
C11996

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK04000037

> <METACYC_ACCESSION>
CPD-13832

> <PDBECHEM_ACCESSION>
MT9

> <PUBMED_CITATION>
10421766; 10713461; 11720530; 14674753; 19830295; 20695498; 23866020; 24542881; 24543211; 24543216; 5439233; 5439234; 9831532; 9873687

$$$$