Bovine Metabolome Database: Showing structure for BMDB0095929 (D-Phenyllactic acid)

444718
  -OEChem-03112019193D

22 22  0     1  0  0  0  0  0999 V2000
    1.5103   -1.6085   -0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    1.5725    0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -0.5232    0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    0.0976    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -0.2043   -0.3746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8822    0.0852    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    1.2590   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -1.1000    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    0.2234   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8376    1.2476   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -1.1116    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    0.0623   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    1.0751    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -0.6321    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    0.2851   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    2.1885   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -2.0216    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136    2.1614   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -2.0345    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161    0.0532   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -1.7709   -1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    1.8688    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444718

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
11
5
7
8
10
4
3
9
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 -0.15
12 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.4
22 0.5
3 -0.57
4 0.14
5 0.34
6 -0.14
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006C92E00000001

> <PUBCHEM_MMFF94_ENERGY>
20.0751

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.511

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410008831911897244
12162725 195 18333452053667937148
12897270 3 18412827988283391717
12932764 1 17530959155371174704
13024252 1 17168146741534781851
13380535 76 18410009914217308082
14325111 11 18409448102625048240
15219456 202 18412826888777019241
15310529 11 18202279178392147647
15775835 57 17458623363548471189
18175812 5 18410855486051005076
18186145 218 18409732824454629352
190213 19 13902191495116770969
19422 9 11959734884376335276
200 152 17703785907931676615
20201158 50 18343021073146680743
20279233 1 18343304751494387847
20361792 2 15410888548549778921
20645477 56 18261675866219812445
20645477 70 18058167233112000895
20671657 53 17770514040509331814
22213442 358 18267302230327204813
23402539 116 18334846217073618167
23552423 10 18263077709064104243
23559900 14 18411974733591576410
305870 269 16950835882728171979
3248919 1 17917716764192809690
57812782 119 18409728465347537072
6333449 129 18409166606373870205
7364860 26 18118115875259591042
93112 12 18409167705679730724

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.38
1.45
0.75
2.56
0.07
0.04
0.35
-0.7
-0.22
-0.09
-0.05
-0.04
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.513

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0095929 (D-Phenyllactic acid)

Structure for BMDB0095929 (D-Phenyllactic acid)