Bovine Metabolome Database: Showing structure for BMDB0004817 (5-Hydroxydopamine)

114772
  -OEChem-09032120523D

23 23  0     0  0  0  0  0  0999 V2000
    1.8672   -2.3917   -0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    2.3978   -0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    0.0069   -0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793    0.0116   -0.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   -0.0089    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.0048    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -0.0106   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.2051    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -1.2108    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -1.2068    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    1.2091    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.0031   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -0.8832    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    0.8646    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -0.8993   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    0.8607   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    2.1448    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -2.1572    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    0.8341    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -0.7923    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -2.2018   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    3.1239    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    0.9310   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114772

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.08
11 0.08
12 0.08
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.36
21 0.45
22 0.45
23 0.45
3 -0.53
4 -0.99
5 0.14
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
0001C05400000001

> <PUBCHEM_MMFF94_ENERGY>
20.8284

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.457

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337952401851875964
11206711 2 18264219031850347332
11471102 20 18409728460920779021
12138202 97 17676778663895864395
12423570 1 17262174523014972578
13380535 76 18336262461096422586
13380536 305 18338237171221658708
14251717 144 18412261731342452063
14325111 11 18337390577586191393
14576447 43 18201143451906476959
14911166 2 18410583898321040518
14993402 34 18273500061039804166
15219456 202 18188496903422873547
15477762 27 18412823573410679807
15757776 16 18412540985768401143
16945 1 18410866459676550618
193761 8 17689158907432077938
20201158 50 18335140882016382891
20606313 2 18408038494358377661
20645477 70 18339355276348688111
21040471 1 17979080714645811880
21501502 16 18193279589656204009
23402655 69 18411130308751290725
23559900 14 17766586894909562836
241688 4 17905615402084469970
25 1 18334857250913309629
2748010 2 18050018975670856608
528886 8 18410853295501633058
63268167 104 18410859832594812395

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
5.24
1.87
0.71
5.71
0.01
-0.02
0.01
1.14
-1.75
0.02
0.25
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.794

> <PUBCHEM_SHAPE_VOLUME>
128.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004817 (5-Hydroxydopamine)

Structure for BMDB0004817 (5-Hydroxydopamine)