Bovine Metabolome Database: Showing structure for BMDB0000301 (Urocanic acid)

736715
  -OEChem-03112021543D

16 16  0     0  0  0  0  0  0999 V2000
    3.5951    1.0495    0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -1.1867   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -1.1021    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    0.7999   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -0.1033   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -0.4295   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    1.0611   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.5116    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    0.4481   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -0.0255    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -2.0979    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -1.4913   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    2.0770   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -1.0894    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    1.5204    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    0.7887    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
736715

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.71
11 0.27
12 0.15
13 0.15
14 0.15
15 0.15
16 0.5
2 -0.57
3 0.03
4 -0.57
5 -0.2
6 -0.11
7 0.08
8 0.04
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
3 1 2 10 anion
3 3 4 8 cation
5 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000B3DCB00000001

> <PUBCHEM_MMFF94_ENERGY>
13.3899

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17989207048917230720
12932764 1 17417804071702935850
14144814 61 18409167701305635730
14325111 11 18410855455896517510
14390081 3 18411417306285687009
190213 19 17603587430271904255
20645477 70 18342174414839226278
20871998 184 18200600331664275207
3248919 1 17312828199077997490
369184 2 18412544314584066907

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
6.29
1.14
0.58
2.32
0
0
0.21
0.03
0.03
0
-0.02
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.675

> <PUBCHEM_SHAPE_VOLUME>
106.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0000301 (Urocanic acid)

Structure for BMDB0000301 (Urocanic acid)