Bovine Metabolome Database: Showing structure for BMDB0010203 (13-HOTE)

10469728
  -OEChem-09032123453D

51 50  0     1  0  0  0  0  0999 V2000
   -7.9881    1.4773    0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8936    1.4800   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.2148    1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -1.2401   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -2.0853    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -0.8833    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -2.5005   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611   -0.0641   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -3.3664    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553    0.2794    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -3.6901   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9701    1.1353    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -2.9283   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    0.3296    0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8052    1.4880   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -1.7102   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.9516   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    2.8267    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    3.5172    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    3.1170   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    3.5548   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -1.7946   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.3230   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -1.5244    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -2.9894    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -1.8018    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -0.3137    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -3.0410   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -1.5890   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -0.6225   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061    0.8601   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -2.9095    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -4.3170    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4521   -0.6413    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    0.8273    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -4.5838   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.2331   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    0.5548    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    1.4354   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.4189   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -1.3681    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058   -1.2743   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    3.2411    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    4.4812    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6563    2.0349    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    2.0285   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    3.5261    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891   -0.5453    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    3.1266   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    4.6451   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    3.2277   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 45  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 48  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10469728

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
4
35
3
69
53
54
15
7
41
62
11
64
10
57
59
61
8
31
52
63
25
66
13
68
36
55
29
39
46
49
22
33
2
19
34
50
56
23
14
28
16
32
26
48
51
60
9
67
21
6
37
44
30
45
58
20
47
40
24
27
5
17
43
38
65
42
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 0.06
11 -0.29
12 0.66
13 -0.15
14 0.42
15 0.14
16 -0.15
17 -0.29
18 -0.29
19 -0.29
2 -0.57
20 0.14
3 -0.68
36 0.15
37 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.5
48 0.4
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 3 donor
3 1 2 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
009FC16000000001

> <PUBCHEM_MMFF94_ENERGY>
13.3871

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 57 18113891629491186461
10811444 77 18335697265260370333
10917259 69 18121786299695464020
11273773 38 18263089954300857988
12717326 135 15648716131496622445
12925494 130 18337391664249892803
14117953 113 18413390921932585374
14223995 32 17984414411757450680
14251764 75 18192434288811434004
14429380 56 18338223900468994935
14556957 393 17203049565833264401
15483637 11 17833551197807946013
155225 5 16609418139365282428
155225 6 18265058101072630356
16087824 20 18410857647295611800
16760501 71 18409452522463082387
17810953 82 18410295852118284780
17834072 32 18195527215315753834
18335252 114 18341048519638898534
20715895 44 18413387661609536626
21298829 104 18342736351322621440
21475661 188 18335702775429403194
245318 6 18044952395788177300
3472631 163 18273497875112999487
394071 54 18339931424409185459
5109719 28 18337121124523922059
5312510 48 18413109450660141195

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
18.51
5.55
1.05
39.43
0.32
0.11
14.78
-3.46
-6.91
1.4
-0.26
0.43
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.948

> <PUBCHEM_SHAPE_VOLUME>
256.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0010203 (13-HOTE)

Structure for BMDB0010203 (13-HOTE)