Bovine Metabolome Database: Showing structure for BMDB0109653 (Carglumic acid)

121396
  -OEChem-10221901543D

23 22  0     1  0  0  0  0  0999 V2000
   -0.2462    2.8626    0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    2.2944   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.6760   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -1.0247    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.6825    1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -0.2677   -0.3978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -1.9599   -1.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    0.5594    0.5096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6394    0.0048    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.0935   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    1.9684   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -0.6577   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -1.3278    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    0.5945    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.6294    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.9936    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    0.9035   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.7408   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -0.0879   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    3.7770    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -1.6529   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -2.7533   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -1.0243   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121396

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
22
35
51
37
43
55
5
39
52
9
49
41
24
62
38
8
63
50
26
29
54
42
18
21
61
30
11
33
58
46
7
28
53
44
12
15
17
48
13
40
59
10
34
56
47
6
57
27
14
36
3
4
23
20
19
16
60
31
32
25
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.06
11 0.66
12 0.66
13 0.69
19 0.37
2 -0.57
20 0.5
21 0.37
22 0.37
23 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.73
7 -0.8
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001DA3400000001

> <PUBCHEM_MMFF94_ENERGY>
16.8038

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.841

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 16966604872277341021
12138202 97 18122059806256353700
12716758 59 17982448196607227802
12932764 1 18263653874837227440
18534176 82 18199183984393203620
20281407 28 18130790066088744782
20361792 2 18340487884392988767
20645477 70 17763166339582978663
20711985 344 18336535032822148001
20871998 184 18270410386194836255
20871998 22 18268138936942643209
21061003 4 17275105024723618034
21524375 3 17539125047842547272
228727 97 17967538964831714994
23557571 272 18342451522419466816
23598294 1 18337959986885583218
7615 1 17676771972937703310
81228 2 18338238163285283833

> <PUBCHEM_SHAPE_MULTIPOLES>
228.23
5.04
2.55
1.12
3.95
1.83
-0.03
-4.03
-0.79
-2
-0.03
0.03
-0.1
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.265

> <PUBCHEM_SHAPE_VOLUME>
136.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109653 (Carglumic acid)

Structure for BMDB0109653 (Carglumic acid)