Bovine Metabolome Database: Showing structure for BMDB0109731 (Glutamic acid gamma-methyl ester)

68662
  -OEChem-10201901273D

22 21  0     1  0  0  0  0  0999 V2000
    2.9497    0.5880    0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -1.5048   -0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    0.6106   -0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.3691   -0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    1.7248   -0.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.2752    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.2655   -0.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9681    0.1968    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -0.1525   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -0.3089    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    0.2248   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -1.3725    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    0.0251    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.1379   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -0.1662    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    1.2916    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    2.1289    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    2.0449   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -1.7735   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486   -0.7074   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    1.0207   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    0.1271   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68662

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.66
11 0.28
17 0.36
18 0.36
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
7 0.33
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010C3600000001

> <PUBCHEM_MMFF94_ENERGY>
9.9296

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17385723599253528093
124424 183 9079125431470057626
12897270 3 18412261744285207224
12932764 1 17775271760154863739
14390081 3 16370721504746004797
15310529 11 18341889645674872558
18511873 20 10375876277046860334
18534176 82 17895771702109256210
20201158 50 17917992754443886654
20645464 45 8214146265396586449
20711985 344 16414365450542552560
20871999 31 18334848459669344351
21119208 17 18411421700306178460
21293036 1 17676487271913052273
22485316 2 15195283114609838236
23402539 116 18113610201494715014
23552423 10 17971463014399289843
369184 2 8430306953077591481
528716 315 18335143119757582623

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
6.04
1.2
0.97
1.61
0.02
0.25
0.2
-2.05
-0.49
-0.18
0.35
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.094

> <PUBCHEM_SHAPE_VOLUME>
122.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109731 (Glutamic acid gamma-methyl ester)

Structure for BMDB0109731 (Glutamic acid gamma-methyl ester)