Bovine Metabolome Database: Showing structure for BMDB0001874 (D-threo-Isocitric acid)

5318532
  -OEChem-09032120103D

21 20  0     1  0  0  0  0  0999 V2000
   -0.4835   -0.3308    1.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    1.5056   -1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -1.7198   -1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    2.5000    0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031   -0.2521    0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.0646    0.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -1.1582   -1.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    0.3687   -0.3733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4193   -0.7514    0.5122 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5927    0.8049   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    1.5731   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -1.1721    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -0.3033   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.0330   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -1.6431    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    1.6449   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    1.1477    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    0.4450    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    2.2819   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -2.0010   -1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512   -0.9772    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318532

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
2
26
41
19
9
46
39
37
29
34
25
38
24
22
13
28
27
16
42
36
32
31
44
5
40
30
35
15
23
12
43
7
20
3
18
14
45
6
11
4
21
10
17
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.06
11 0.66
12 0.66
13 0.66
18 0.4
19 0.5
2 -0.65
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.57
7 -0.57
8 0.06
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 4 11 anion
3 3 6 12 anion
3 5 7 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0051278400000001

> <PUBCHEM_MMFF94_ENERGY>
14.7746

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.008

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17822008752619895527
10702982 57 17533206471254853181
12138202 97 18265321824985806604
12423570 1 15435893513013190344
12716758 59 18195242213769485876
13024252 1 17095533876259285497
14713566 1 18191569874828991904
16945 1 18189621535876806037
19837323 101 18055068766073306345
20871998 184 18342181029151593828
21296965 67 18335703904978940955
369184 2 16343705400329479378
6333449 129 18340201886741628460
81228 2 18335991882383364984

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
4
1.96
1.19
2.83
1
0.15
-1.7
-0.03
-1.11
-0.24
-0.25
-0.19
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.184

> <PUBCHEM_SHAPE_VOLUME>
133.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001874 (D-threo-Isocitric acid)

Structure for BMDB0001874 (D-threo-Isocitric acid)