Marvin  03200814132D          
 
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    0.7145   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7144   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 46  1  0  0  0  0
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  2  1  1  0  0  0  0
  2 14  1  6  0  0  0
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  4 16  1  6  0  0  0
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  4  6  1  0  0  0  0
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  6  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 22 29  1  0  0  0  0
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 26 40  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
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 33 38  1  1  0  0  0
 33 37  1  0  0  0  0
 40 37  1  0  0  0  0
 37 39  1  6  0  0  0
 40 43  1  6  0  0  0
 40 44  1  1  0  0  0
 41 42  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <ID>
CHEBI:28331

> <NAME>
erythromycin D

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4844; CHEBI:23951

> <SYNONYM>
Erythromycin D

> <IUPAC_NAME>
(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyloxy)-14-ethyl-7,12-dihydroxy-6-[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyloxy]-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione

> <FORMULA>
C36H65NO12

> <MASS>
703.90084

> <MONOISOTOPIC_MASS>
703.45068

> <CHARGE>
0

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C

> <INCHI>
InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1

> <INCHIKEY>
CLQUUOKNEOQBSW-KEGKUKQHSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8466359

> <KEGG_COMPOUND_ACCESSION>
C06633

> <PDBECHEM_ACCESSION>
EY5

$$$$