Bovine Metabolome Database: Showing structure for BMDB0003831 (Beta-Tyrosine)

440311
  -OEChem-09032120433D

24 24  0     1  0  0  0  0  0999 V2000
   -2.2023   -1.8913    1.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.8735    0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -1.3604   -1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    2.6260    0.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.2158   -0.3241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1155    0.6536   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    0.4249    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    0.2098   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.6014    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -0.3067   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    0.0849    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -1.0154    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -0.3691    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    1.1748   -1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    0.4531    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    0.8586    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    0.2527   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    0.9555    1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    2.9871   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    3.1763   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.6574   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.0399    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -2.8226    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457   -1.1392   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  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 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440311

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
5
6
3
10
9
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.15
11 -0.15
12 0.66
13 0.08
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.36
21 0.15
22 0.15
23 0.5
24 0.45
3 -0.57
4 -0.99
5 0.41
6 -0.14
7 0.06
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
3 1 3 12 anion
6 6 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B7F700000001

> <PUBCHEM_MMFF94_ENERGY>
24.0517

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 16989127552065572730
11769659 78 18335132043348409498
12138202 97 18125149446799787149
12423570 1 12343176709583978885
12500047 106 18122336887692659668
12716758 59 18125164827035267884
14115302 16 17822293517668298423
14128692 85 17603868952530158926
16945 1 18337682901212545852
17844478 74 17918274255485637680
20201158 50 17775003449168629831
20281407 28 18130793360317858174
20361792 2 18338237197234062239
20711985 344 18337664235669799313
20871998 184 18342182128905873101
21061003 4 17060344006886608392
232386 152 18334863817865466838
23402539 116 18198328573179808989
23419403 2 14148932921497778449
549884 4 13696403609234004919
568465 68 17203892980770932098
81228 2 18411703149708744753

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
4.81
1.71
1.24
1.84
0.5
-0.08
-2.17
0.26
-1.59
0.1
0.25
-0.16
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.683

> <PUBCHEM_SHAPE_VOLUME>
140.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0003831 (Beta-Tyrosine)

Structure for BMDB0003831 (Beta-Tyrosine)