ChEBI
  Marvin  09090514322D          

 25 30  0  0  0  0            999 V2000
    3.6506   -8.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -8.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -8.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -9.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795  -10.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -8.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940   -8.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940   -7.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085   -7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085   -8.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229   -7.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229   -8.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374   -7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9374   -8.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2069   -8.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -9.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506  -10.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586  -11.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220   -7.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220   -8.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791  -11.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231  -10.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940   -9.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085  -10.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2 17  1  0  0  0  0
 18  4  1  0  0  0  0
  6  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 24  1  0  0  0  0
 24  7  1  0  0  0  0
  9  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 20 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 21  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 23  1  0  0  0  0
 17 18  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <ID>
CHEBI:17209

> <NAME>
dihydrosanguinarine

> <DEFINITION>
A benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:23766; CHEBI:4584; CHEBI:14161

> <SYNONYM>
dihydrosanguinarine; Dihydrosanguinarine; dihydroavicine; 13,14-dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine; 13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine

> <IUPAC_NAME>
13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine

> <FORMULA>
C20H15NO4

> <MASS>
333.33744

> <MONOISOTOPIC_MASS>
333.10011

> <CHARGE>
0

> <SMILES>
CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12

> <INCHI>
InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3

> <INCHIKEY>
CIUHLXZTZWTVFL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3606-45-9

> <REAXYS_REGISTRY_NUMBER>
48770

> <CHEMIDPLUS>
3606-45-9

> <KEGG_COMPOUND_ACCESSION>
C05191

> <KNAPSACK_ACCESSION>
C00024647

> <PUBMED_CITATION>
11488455; 11488467; 12898646; 17260290; 18309269; 18420297; 18495316; 19346183; 19578993; 19629460; 19647059; 19873781; 20226485; 20385218; 20600683; 20683512; 20686258; 21500094

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