Marvin  03151213022D          

 27 29  0  0  1  0            999 V2000
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    7.9037  -12.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5205  -13.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7959  -13.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3542  -15.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  5  2  2  0  0  0  0
 14  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  2  0  0  0  0
 18  4  1  0  0  0  0
  9  5  1  0  0  0  0
 19  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13  8  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 21 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 12  1  0  0  0  0
 17 14  1  0  0  0  0
 14 20  1  1  0  0  0
 17 15  1  0  0  0  0
 24 18  1  0  0  0  0
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 23 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <ID>
CHEBI:4393

> <NAME>
(-)-demecolcine

> <DEFINITION>
A secondary amino compound that is (S)-colchicine in which the N-acetyl group is replaced by an N-methyl group. Isolable from the autumn crocus, Colchicum autumnale, it is less toxic than colchicine and is used as an antineoplastic.

> <STAR>
3

> <SYNONYM>
Santavy's substance F; Reichstein's F; N-methyl-N-desacetylcolchicine; N-methyl-N-deacetylcolchicine; N-desacetyl-N-methylcolchicine; N-deacetyl-N-methylcolchicine; Colcemid; (-)-colchamine

> <IUPAC_NAME>
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one

> <INN>
demecolcinum; demecolcine; demecolcina

> <FORMULA>
C21H25NO5

> <MASS>
371.42690

> <MONOISOTOPIC_MASS>
371.17327

> <CHARGE>
0

> <SMILES>
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc12

> <INCHI>
InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1

> <INCHIKEY>
NNJPGOLRFBJNIW-HNNXBMFYSA-N

> <CAS_REGISTRY_NUMBER>
477-30-5

> <REAXYS_REGISTRY_NUMBER>
2822892

> <CHEMIDPLUS>
477-30-5

> <KEGG_COMPOUND_ACCESSION>
C11250

> <KNAPSACK_ACCESSION>
C00027138

> <LINCS_ACCESSION>
LSM-6590

> <WIKIPEDIA_ACCESSION>
Demecolcine

> <PUBMED_CITATION>
1061646; 20082301; 22394737; 2329167; 2977921; 7237451; 7720099; 7887202

$$$$