Bovine Metabolome Database: Showing structure for BMDB0000434 (Homoveratric acid)

7139
  -OEChem-09232115503D

26 26  0     0  0  0  0  0  0999 V2000
   -1.9614    1.8254   -0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -0.7664   -0.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627   -0.8063   -0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.8034   -1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -0.0517    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    1.0130    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    0.2001    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    0.7773   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -1.3523    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -0.5232   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -1.5879    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    0.1239   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865    2.4686    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -2.1238   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    2.0288    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -0.5328    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    1.1859    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -2.1900    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -2.6229    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    2.8989    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    1.7628    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    3.2759    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -2.5346    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -2.7416   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555   -2.1320   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.8552   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7139

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
16
14
26
24
20
29
7
8
30
13
27
22
18
10
28
6
21
3
4
15
23
19
17
25
12
11
9
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 0.66
13 0.28
14 0.28
15 0.15
18 0.15
19 0.15
2 -0.36
26 0.5
3 -0.65
4 -0.57
5 -0.14
6 -0.15
7 0.2
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001BE300000005

> <PUBCHEM_MMFF94_ENERGY>
51.6767

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.509

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18265041449716409034
10353120 184 18337100289035947967
11206711 2 18336816563612347493
11543360 7 15503205838520668539
12032990 46 18266176330373461147
13380535 21 18269276751167964091
14993402 34 17458338680210280038
15279307 12 18263923229025955651
15775835 57 18188776028878705032
16945 1 18338227271221834355
19422 9 18334577936510818602
20510252 161 18343014531895723681
20871999 31 18412552019929683852
21501502 16 18264763268546935250
21524375 3 18119249467563390057
22802520 49 17988924418784267016
228727 97 18114174285003121435
23402539 116 18337944679611759510
23552423 10 18115579327640675594
23557571 272 18201723989882798328
23559900 14 18201152136920965554
23598291 2 17751065921786558530
2748010 2 18267296535021482059
6049 1 17846207890982190424
77492 1 17821723919031552536
81228 2 18336259158324613969

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
6.06
2.19
0.88
3.68
0.54
-0.02
-0.88
-1.23
-2.75
0.1
0.39
0.09
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.642

> <PUBCHEM_SHAPE_VOLUME>
152.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000434 (Homoveratric acid)

Structure for BMDB0000434 (Homoveratric acid)