Bovine Metabolome Database: Showing structure for BMDB0109733 (Hydantoin, 5-(4-hydroxybutyl)-1)

95514
  -OEChem-10181923253D

24 24  0     1  0  0  0  0  0999 V2000
   -2.0343    2.3558    0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -0.1943    0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -2.0847    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -0.9774   -0.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    0.2295    0.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.3819   -0.6044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4915    0.6341    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -0.0989   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    0.1841    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    1.1390   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -1.0604    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -0.5086   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    0.6174   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    0.3218    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.7113    0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   -1.1799   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    0.2155   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.1423    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543    1.2650    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.7888   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    0.4761    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -0.1824   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -1.5955   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540    0.7696    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  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  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95514

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.57
11 0.69
12 0.28
2 -0.68
20 0.37
21 0.37
24 0.4
3 -0.57
4 -0.73
5 -0.49
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
5 4 5 6 10 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>
0001751A00000001

> <PUBCHEM_MMFF94_ENERGY>
13.6792

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.594

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17458617887781816396
13024252 1 14273459154610373645
19422 9 18259708900052044358
1986462 14 18408605838390397038
20279233 1 17847063255425776422
20645464 45 17632300064045314069
20645477 56 18338520716151475716
20828058 44 18410009914913211602
20871998 184 18273217516879994039
21061003 4 17275105062982691440
21650355 55 18411420652450144073
22485316 2 18260544498877240866
23380061 127 18407757028140458540
23402539 116 18342450427350473605
573450 72 18188198815639275642

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
7.9
1.62
0.7
11.14
0.18
-0.04
-1.97
1.13
-2.23
0.11
0.1
-0.02
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.141

> <PUBCHEM_SHAPE_VOLUME>
131.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109733 (Hydantoin, 5-(4-hydroxybutyl)-1)

Structure for BMDB0109733 (Hydantoin, 5-(4-hydroxybutyl)-1)