Bovine Metabolome Database: Showing structure for BMDB0096033 (4-O-Methylgallic acid)

78016
  -OEChem-09042100453D

21 21  0     0  0  0  0  0  0999 V2000
    2.8105   -0.1858    0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167    2.2630    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -2.5211    0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    1.3213   -0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -0.9327   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -0.1303    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -0.0156   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    1.1049    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -1.3082    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878    1.1624    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831   -1.2509    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    0.0437   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    0.4491   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    2.1387    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.1770   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364    1.4595   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    0.4782   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -0.1268   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    3.0177    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -2.3731    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299    1.3502   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78016

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.63
13 0.28
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.45
21 0.5
3 -0.53
4 -0.65
5 -0.57
6 0.08
7 0.09
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 12 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000130C000000001

> <PUBCHEM_MMFF94_ENERGY>
45.2297

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409446968701136341
11471102 20 18410286978620918725
12032990 46 18413114943844373278
12932764 1 17703778220161853715
13380535 76 18334575758693803114
13380536 305 18338800138418285176
14325111 11 18410572915820885841
14911166 2 18411986887969177012
14993402 34 18408889563692684932
15775835 57 18408890611622584981
16945 1 18411693296620685763
17990270 104 18337950095702643651
18186145 218 18272374195424342280
19021347 11 18409446977227799474
20201158 50 18408038498785428147
20588541 1 18334861605931065378
20645476 183 17823433754371303598
20645477 70 18266733594159376439
21040471 1 18050282866856493008
21501502 16 18264766563145092461
23235685 24 18408317796013097164
2334 1 17906731753920330067
23402539 116 18343578534812159260
23402655 69 18268414751917829829
23463225 33 18263075540110738570
23552423 10 18118405033805894546
23559900 14 18342747347467404548
241688 4 17834677097713937962
25 1 18335139769451015637
2748010 2 18049723215337552778
3312278 4 18413110533102708577
5084963 1 18131353058933440225
528886 8 18410570708281328034
53812653 166 18341888580512531264
63268167 104 18339362950937878649

> <PUBCHEM_SHAPE_MULTIPOLES>
238.19
5
1.97
0.65
1.31
0.31
-0.04
-0.61
-0.86
-0.51
0.14
-0.19
-0.03
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.362

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096033 (4-O-Methylgallic acid)

Structure for BMDB0096033 (4-O-Methylgallic acid)