Bovine Metabolome Database: Showing structure for BMDB0001212 (Hydantoin-5-propionic acid)

782
  -OEChem-09032119553D

20 20  0     1  0  0  0  0  0999 V2000
   -1.6504   -2.3882   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    1.9206    0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    0.9542   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227   -0.7181    1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    1.0285   -0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -0.3652    0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.2761   -0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7348   -0.4842    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -1.1656   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.3855   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    0.9684    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.1403    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.4218   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -0.2885    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.5405   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    1.8999   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.1674   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    1.4456   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -0.7119    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    0.7745    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
782

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
15
17
2
18
10
12
16
11
9
20
8
7
5
6
14
4
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 0.69
12 0.66
16 0.37
19 0.37
2 -0.57
20 0.5
3 -0.65
4 -0.57
5 -0.73
6 -0.49
7 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 3 4 12 anion
5 5 6 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000030E00000001

> <PUBCHEM_MMFF94_ENERGY>
15.7278

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.726

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18335424590286416652
124424 183 17489583429522954786
12932764 1 17676200256729197270
13024252 1 14562524081530592967
13380535 76 18342454799094456831
14144814 61 18334011688011873516
14325111 11 18409730660144384174
14445660 50 18333734628293412572
15669948 3 18340483469182348390
15775835 57 18334580122596554832
20645464 45 18202006495034202343
20871998 184 18200600318663231391
21524375 3 18057035814171922541
22445834 79 18113614595045974250
23402539 116 18343292691853799639
23500284 214 17988652852286682473
3248919 1 18341038671225627934
369184 2 17894344488470880647
75552 356 18411139164192905596

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
6.2
1.67
0.77
5.32
0.37
-0.01
-1.78
-1.05
-1.59
-0.08
0.2
0.01
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.001

> <PUBCHEM_SHAPE_VOLUME>
124.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001212 (Hydantoin-5-propionic acid)

Structure for BMDB0001212 (Hydantoin-5-propionic acid)