Livestock Metabolome Database: Showing structure for LMDB00750 (3-Hydroxy-4-methoxymandelate)

853696
  -OEChem-09042101543D

24 24  0     1  0  0  0  0  0999 V2000
    2.5838    0.0264   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802   -0.1433   -0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    2.1510   -0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -0.4774    1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.0403    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -0.4467   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -0.5599   -0.4950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0481    0.8109   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -1.5981   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    0.9172   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -0.2340   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -1.4917   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.1027    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -0.0974    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -1.6102   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.7141   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -2.5849   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -2.3928   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -0.1896   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    2.0402   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    0.7566    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237   -1.0276    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    0.0143    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -0.0484    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
853696

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
8
11
15
18
10
9
6
4
14
7
5
12
13
16
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 0.08
12 -0.15
13 0.66
14 0.28
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.36
20 0.45
24 0.5
3 -0.53
4 -0.65
5 -0.57
6 -0.14
7 0.48
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 13 anion
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000D06C000000001

> <PUBCHEM_MMFF94_ENERGY>
38.0018

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.663

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409732850519689343
11031198 65 16415482679279675988
11132069 177 18343866628064525343
11543360 7 14979663399951351645
11769659 78 15502378967179462659
12251169 10 18335409193203089992
12382932 28 18412826919148005371
12932764 1 17988924422863034759
13538477 17 17894919589071703998
13581323 91 18334007289896914154
13705890 14 14129064750299024651
13764800 53 18198343961952535497
15219456 202 17988924427521797406
15775835 57 18411695508755813714
16945 1 18410294713804342887
17804303 29 18193835934377477862
17846911 113 18341606019082979417
18186145 218 17632582604289965015
19026448 4 14996281448716228719
19026448 5 15626225689289567695
20510252 161 18343584010326236585
20559304 39 17967537865451884572
20645464 45 17917706903006095686
20653085 51 14620506873970225963
21486144 27 17132114645247763486
22445834 79 17750497521461583874
2748010 2 18122067494580148999
369184 2 17968642878727116150
4072396 5 18189042136889445243
57812782 119 14707204426798565771
7364860 26 18128535964426095614
81228 2 17985256632620286167

> <PUBCHEM_SHAPE_MULTIPOLES>
258.77
6.04
1.46
1.18
0.69
0.18
-0.28
0.89
-1.98
0.52
0.18
-0.71
-0.04
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
539.261

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00750 (3-Hydroxy-4-methoxymandelate)

Structure for LMDB00750 (3-Hydroxy-4-methoxymandelate)