Bovine Metabolome Database: Showing structure for BMDB0109682 ((2E)-Decenoyl-ACP)

2901
  -OEChem-03112021083D

20 20  0     0  0  0  0  0  0999 V2000
   -2.0022    0.0095    1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    1.6358   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.6216   -0.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -0.5278   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -0.9659    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    0.0535   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    0.1312    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    0.7810   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.5042    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -1.9167    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -1.0974    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    0.7211   -1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -0.7504   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.2774    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.8794    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    1.8467   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461    0.7084   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -2.3879   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -1.3196   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805    0.6691    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2901

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
18 0.36
19 0.36
2 -0.57
20 0.5
3 -0.99
4 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00000B5500000001

> <PUBCHEM_MMFF94_ENERGY>
12.7178

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9208697589893753718
137420 1 11875922686562081638
18185500 45 18117262860357404270
21040471 1 18201153261031174508
21922407 69 18117534405533153128
24536 1 17385994053454913976
29004967 10 15430028894279211232
5084963 1 18337969890942874480
5943 1 11762337654760264102

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
2.26
1.32
1.21
0.1
0.08
-0.1
0.4
0.52
-0.29
-0.12
0.09
-0.22
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.963

> <PUBCHEM_SHAPE_VOLUME>
100.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109682 ((2E)-Decenoyl-ACP)

Structure for BMDB0109682 ((2E)-Decenoyl-ACP)