Bovine Metabolome Database: Showing structure for BMDB0109705 (3-Methylamino-1,2-propanediol)

2734122
  -OEChem-12282222383D

18 17  0     1  0  0  0  0  0999 V2000
   -1.3323    1.5457    0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.9305   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -0.5076   -0.2571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.3877   -0.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8716    0.6005    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.8415    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -0.2543    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.3175   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    0.7364    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    1.5409   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -0.7563    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -1.7624    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754   -0.6402   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    0.6387   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -1.1057   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.1373    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    1.6218    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645   -1.7167    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2734122

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
13 0.36
17 0.4
18 0.4
2 -0.68
3 -0.9
4 0.28
5 0.27
6 0.28
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0029B82A00000001

> <PUBCHEM_MMFF94_ENERGY>
5.7572

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9583251525700577615
16714656 1 18408605863748899843
21040471 1 17977386040445956068
23552423 10 18115595837795505014
23552449 1 18340204103034755256
29004967 10 18339645666870013354
5460574 1 9079118856128179094

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
3.89
1.19
0.62
2.01
0.28
0.01
-1.1
0.04
-0.66
0.05
0.02
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
222.37

> <PUBCHEM_SHAPE_VOLUME>
84.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109705 (3-Methylamino-1,2-propanediol)

Structure for BMDB0109705 (3-Methylamino-1,2-propanediol)