Marvin  03130812072D          

 28 28  0  0  1  0            999 V2000
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  1  1  0  0  0  0
  2 20  1  1  0  0  0
  3 14  1  6  0  0  0
  3  4  1  0  0  0  0
  4 15  1  6  0  0  0
  3  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6 17  1  1  0  0  0
  6  7  1  0  0  0  0
  7 19  1  1  0  0  0
  7  8  1  0  0  0  0
  8 21  2  0  0  0  0
  9  2  1  0  0  0  0
  9 22  1  6  0  0  0
  8 10  1  0  0  0  0
 10 23  1  6  0  0  0
 11  9  1  0  0  0  0
 11 24  1  6  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 25  1  6  0  0  0
 13 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 26  1  6  0  0  0
 14 16  1  0  0  0  0
 27 28  1  1  0  0  0
M  END
> <ID>
CHEBI:27977

> <NAME>
erythronolide B

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4847; CHEBI:23954

> <SYNONYM>
erythronolide B; Erythronolide B; Erythronolid B; 12-deoxyerythronolide A

> <IUPAC_NAME>
(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione

> <FORMULA>
C21H38O7

> <MASS>
402.52222

> <MONOISOTOPIC_MASS>
402.26175

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+,19-,21-/m1/s1

> <INCHIKEY>
ZFBRGCCVTUPRFQ-HWRKYNCUSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1354077

> <CAS_REGISTRY_NUMBER>
3225-82-9

> <CHEMIDPLUS>
3225-82-9

> <KEGG_COMPOUND_ACCESSION>
C06635

$$$$