ChEBI
  Marvin  09120512042D          

 26 29  0  0  1  0            999 V2000
    5.9627   -2.5936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798   -1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -3.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063   -2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -3.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -5.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785   -5.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -5.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -3.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -1.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345   -1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720   -3.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8792   -4.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2229   -5.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9238   -4.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.0288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5474   -3.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  0  0  0  0
  4  1  1  0  0  0  0
 12  1  1  0  0  0  0
  3  2  2  0  0  0  0
 25  2  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  3  1  0  0  0  0
 25 13  1  0  0  0  0
  5  4  1  0  0  0  0
  9  6  2  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 19  8  1  0  0  0  0
 18  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 11  1  0  0  0  0
 17 14  2  0  0  0  0
 21 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 23 17  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 26  1  6  0  0  0
M  END
> <ID>
CHEBI:17772

> <NAME>
(S)-tetrahydrocolumbamine

> <DEFINITION>
A berberine alkaloid consisting of columbamine having four extra hydrogens at positions 5, 8, 13 and 13a and (S)-configuration.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12085; CHEBI:11075; CHEBI:2008; CHEBI:18803

> <SYNONYM>
Isocorypalmine; 5,8,13,13a-Tetrahydrocolumbamine; (S)-tetrahydrocolumbamine; (S)-Tetrahydrocolumbamine; (S)-tetrahydrocolumbamine; (13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol; (13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-dibenzo[a,g]quinolizin-2-ol

> <IUPAC_NAME>
(13aS)-3,9,10-trimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-2-ol

> <FORMULA>
C20H23NO4

> <MASS>
341.40096

> <MONOISOTOPIC_MASS>
341.16271

> <CHARGE>
0

> <SMILES>
[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(O)cc21

> <INCHI>
InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1

> <INCHIKEY>
KDFKJOFJHSVROC-INIZCTEOSA-N

> <CAS_REGISTRY_NUMBER>
483-34-1

> <REAXYS_REGISTRY_NUMBER>
4717587

> <KEGG_COMPOUND_ACCESSION>
C04118

> <KNAPSACK_ACCESSION>
C00025632

$$$$