Bovine Metabolome Database: Showing structure for BMDB0064028 (Phenylalanylserine)

193508
  -OEChem-12282205123D

34 34  0     1  0  0  0  0  0999 V2000
   -1.3755   -2.3383   -1.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798    0.2530    1.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    2.3713   -1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633    2.2732    0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -0.4581    0.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -3.6649    0.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -2.2055    0.3088 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7470   -1.7901   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -1.7029   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    0.2211   -0.3148 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2061   -0.3799   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -0.1104    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    0.6696   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -0.1629    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    1.7076   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    1.9716   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    1.1392    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    2.2064    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -1.8328    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -2.4635   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -1.8942   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -0.0755   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -0.0150    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -1.1828    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201    0.4430    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -3.9357    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -4.0481    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.4985   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -0.9870    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    2.8024   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    1.3221    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    3.2202    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744    0.0282    2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    3.3368   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193508

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
79
63
47
5
30
9
56
76
69
54
59
11
88
65
14
50
66
46
80
45
55
67
35
43
8
85
24
42
57
12
81
86
53
6
17
73
71
75
52
40
44
27
68
87
26
60
36
83
74
61
19
33
78
15
28
21
10
13
89
29
48
41
77
51
39
32
25
62
34
3
64
2
31
84
18
20
38
37
4
49
16
23
82
22
7
90
72
58
70

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.36
11 -0.14
12 0.28
13 -0.15
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 -0.15
2 -0.68
23 0.37
26 0.36
27 0.36
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.4
34 0.5
4 -0.57
5 -0.73
6 -0.99
7 0.33
8 0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 15 anion
6 11 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002F3E400000001

> <PUBCHEM_MMFF94_ENERGY>
33.0416

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18337653261743807244
12077114 3 18261098665206057324
12202030 40 13913417483599304080
12633257 1 18199456822470575696
13140716 1 18338240465319410034
13618510 140 18410008814974575900
14026960 21 18334864926167430739
15775835 57 18271529800722186960
16945 1 18336551533870539623
18186145 218 18130515145136760110
18219364 16 18337673014192594665
20510252 161 18124873714394635698
20681677 76 18190741921551971287
21524375 3 18343301504578551582
21731228 192 18411417353846942442
2334 1 18122628528582666462
23402539 116 17839448230955020246
23419403 2 16598124479909959470
23557571 272 17629765831735998742
23598294 1 17975700802958968034
2748010 2 18193279585234350692
305870 269 18335692798357199698
3797600 57 16520227765815465516
44154327 71 18191317176011942733
49207404 50 18191047723023084499
539174 4 17913229575735834529
5939293 188 17764021368174505566
6438718 38 17700140081813693238
7364860 26 18124593085289215862
7832392 63 17764872394432688417
81228 2 17907865350451291250

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
5.86
3.42
1.15
0.19
1.65
0.16
-3.25
1.6
0.15
-0.4
0.39
-0.22
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.15

> <PUBCHEM_SHAPE_VOLUME>
192.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064028 (Phenylalanylserine)

Structure for BMDB0064028 (Phenylalanylserine)