Bovine Metabolome Database: Showing structure for BMDB0096028 (2-Hexenoylcholine)

22155829
  -OEChem-09042100453D

36 35  0     0  0  0  0  0  0999 V2000
   -0.3809    0.3122    0.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -1.7417   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770    0.2675   -0.0639 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.8483    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108   -0.2778   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -0.8862    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668    1.3272    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -0.2328   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -0.5612    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    0.2159    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145    0.1767   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.1758    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816   -0.4566    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    0.8328   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    1.6727   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    1.2688    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926    0.5016   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -1.1839   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628   -0.5288   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.5496    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006   -1.1414    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -1.7638    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    1.6933    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926    2.1392   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1445    0.8677   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -0.6227   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.0578    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392    1.2560    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -0.3008    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    0.6915   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -0.8611   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    1.2275    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276   -1.5127    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    0.3205    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977    0.7941   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    1.8831   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
22155829

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.14
12 -0.14
13 -0.29
2 -0.57
3 -1.01
32 0.15
33 0.15
4 0.5
5 0.5
6 0.5
7 0.5
8 0.28
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
1 3 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0152123500000001

> <PUBCHEM_MMFF94_ENERGY>
30.0065

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18409171004425766476
10354089 29 17022905662305710668
10680689 15 17847059991371956939
117890 112 16370719305765038628
12091667 2 18202002135579041200
124424 183 10087637104997343963
12507557 5 17458067075163406805
12714333 28 18411700985134540868
13403585 85 14851599977322663079
13533116 47 15936679390742226456
14123238 8 18259702302713291192
14251718 22 17821731662788956978
14251731 8 11384119630702572434
15048467 5 18334576823792834413
15242439 84 16272204189160693538
15501527 16 18335706022745964633
17834072 33 17312826017413939690
17834072 8 16343983602525305780
17834076 25 18333450936754757641
17844677 252 12319735890568631306
187816 3 17275107236784762690
19489759 90 14056997226328396053
20645477 70 17417821583028751694
20767249 13 8574712399290857528
20767249 213 17894914048996259356
21354914 41 17131836469349229080
220451 1 17346884450857068038
23402539 116 17846493733835041700
23402655 69 18060135393190076969
300161 21 16805316687096858819
366044 4 18413670219034225434
42788 4 18186802482995346680
449060 50 16805041809364104994
4990 188 17132116836182192518
542803 24 18334011687890677696
7062679 117 18340203093770201391

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
15.14
1.13
0.92
11.87
0.11
0.2
-4.55
1.47
-0.64
-0.03
-0.64
0.07
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.789

> <PUBCHEM_SHAPE_VOLUME>
173.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096028 (2-Hexenoylcholine)

Structure for BMDB0096028 (2-Hexenoylcholine)