Bovine Metabolome Database: Showing structure for BMDB0002916 (4-Nitrocatechol)

3505109
  -OEChem-09032120333D

16 16  0     0  0  0  0  0  0999 V2000
   -2.1600    1.8913    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -0.6884    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.8880    0.0015 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7659    1.2852   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189    0.1127    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9132   -0.0877   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    1.0091   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    0.8115   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -0.4832   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941   -1.3825   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -1.5801   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    2.0298   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -2.2606   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -2.5940    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    1.5703    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696   -1.6452    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
3505109

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
2 -0.53
3 -0.52
4 -0.52
5 0.91
6 0.13
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
13

> <PUBCHEM_CONFORMER_ID>
00357BD500000001

> <PUBCHEM_MMFF94_ENERGY>
29.6403

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.532

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18337116777663680955
12897270 3 18410008831948443847
12932764 1 17561077042540964702
13380535 76 18194678173047371687
14325111 11 18410573968082540128
16945 1 18410574036717588359
193761 8 17906453221344552103
19973954 147 18410857672337233468
20871998 184 18129105700211345943
21040471 1 18338798905488143748
23402655 69 18196353855239942477
23552423 10 18333170561616917214
241688 4 18051968418403432907
2748010 2 18266743489183361847
369184 2 18342455962829867370
5084963 1 18272933816841088002

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
4.11
1.71
0.57
1.33
0.18
0
0.22
0
-0.42
0
-0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.84

> <PUBCHEM_SHAPE_VOLUME>
111.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0002916 (4-Nitrocatechol)

Structure for BMDB0002916 (4-Nitrocatechol)