Livestock Metabolome Database: Showing structure for LMDB00762 (Propenoylcarnitine)

53481611
  -OEChem-10042217203D

32 31  0     1  0  0  0  0  0999 V2000
   -0.7129    0.1095   -0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -2.6543   -0.9476 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0047   -3.6838   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    0.8730    1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    1.3741   -0.1528 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6634   -0.0898   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420   -0.2991    0.5578 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3029    1.8116    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    2.2241   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    1.5507   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -1.7422    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -2.8029   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    0.6803    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    1.0341   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    1.6147   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869   -0.3853   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.6571    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    0.2842    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    1.9484    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    1.0685    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    2.7767    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    2.3646   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    3.2120   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    1.7671   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    0.9277   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    1.2387   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    2.6048   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -1.8202    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -2.0145    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    0.8170   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    1.8746   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878    1.8448    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
53481611

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
15
25
4
26
21
11
18
14
31
17
10
30
20
7
6
8
29
22
3
2
27
13
16
24
12
9
28
23
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.5
11 -0.11
12 0.91
13 0.71
14 -0.14
15 -0.3
2 -0.9
3 -0.9
30 0.15
31 0.15
32 0.15
4 -0.57
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0330108B00000001

> <PUBCHEM_MMFF94_ENERGY>
42.6749

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337668620472459045
12138202 78 17974850571069502005
12138202 97 18267879448067174620
14817 1 10042415673173011776
15852999 172 18130502045840156024
15906896 17 17898573330418938090
16945 1 18120108186028346114
17134986 127 18335421274592958316
18410436 195 17619619190352275833
20524608 308 18194687196689290572
20645477 70 18191012410339988189
20671657 53 17618781362945883503
20711985 344 17758956309095065002
21524375 3 18260823821526885513
21947302 44 17823693067111174721
22713019 5 17837194245050317831
23419403 2 17263065363593674263
23557571 272 17479735365681685440
2748010 2 18335435585360327498
298252 57 18260269680741487472
3060560 45 18409163281742363301
7364860 26 18124586497046520281
81228 2 17691411127709628771
81539 233 18260544485797296893
84936 182 18201148841610762345
88987 49 18121493824536536720

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
4.57
3.7
1.15
2.13
4.24
0.26
-4.69
-0.81
-0.83
-0.58
-0.14
-0.27
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.607

> <PUBCHEM_SHAPE_VOLUME>
172.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00762 (Propenoylcarnitine)

Structure for LMDB00762 (Propenoylcarnitine)