Marvin  11130914212D          

 22 23  0  0  1  0            999 V2000
    8.8841   -7.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9259   -8.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6369   -8.3372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3480   -8.7555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0589   -8.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0589   -7.5008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3480   -7.0825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6369   -7.5008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3480   -9.5920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7700   -7.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3480   -6.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0589   -5.8278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7700   -6.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4810   -5.8278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4810   -4.9913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7700   -4.5730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0589   -4.9913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2338   -6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2338   -7.0407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3061   -4.5730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7700   -3.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2338   -4.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  1  0  0  0
  3  2  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
 15 22  1  6  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  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  7 11  1  6  0  0  0
  8  1  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
M  END
> <ID>
CHEBI:7489

> <NAME>
neamine

> <DEFINITION>
2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-α-D-glucosaminyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46591; CHEBI:481318

> <SYNONYM>
Neomycin A; Neamine; neamine; 4-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-2-deoxy-D-streptamine; 2-desoxy-4-O-(2,6-diamino-2,6-didesoxy-alpha-D-glucopyranosyl)-D-streptamin

> <IUPAC_NAME>
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside

> <FORMULA>
C12H26N4O6

> <MASS>
322.35800

> <MONOISOTOPIC_MASS>
322.18523

> <CHARGE>
0

> <SMILES>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

> <INCHIKEY>
SYJXFKPQNSDJLI-HKEUSBCWSA-N

> <CAS_REGISTRY_NUMBER>
3947-65-7

> <REAXYS_REGISTRY_NUMBER>
26714

> <CHEMIDPLUS>
3947-65-7

> <DRUGBANK_ACCESSION>
DB04808

> <KEGG_COMPOUND_ACCESSION>
C01441

> <PDBECHEM_ACCESSION>
XXX

> <PUBMED_CITATION>
1008820; 16361562; 16870442; 16942021; 17317190; 19276260; 20000576; 21135992; 17416529

$$$$