Bovine Metabolome Database: Showing structure for BMDB0064130 (Valylalanine)

6992637
  -OEChem-12282218473D

29 28  0     1  0  0  0  0  0999 V2000
   -0.4880   -1.8276    1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    1.8862    0.1951 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9620    0.6458   -0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -1.3866   -0.0262 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5452   -0.2590   -0.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.5185   -0.4997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1649    0.9724   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -0.9552    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    1.2899    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562    1.4562   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.4915    0.0959 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5128   -1.6240   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    0.8119    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -0.7032   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    1.5740   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   -2.3773   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -1.1643   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -1.3050    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    2.3632    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    0.7641    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    1.0306    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    1.2128   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    2.5434   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453    1.0068   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    0.3977   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -0.8095    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184   -1.3426   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -1.8880   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -2.5260   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6992637

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
43
10
45
37
21
8
48
41
19
58
25
44
47
24
12
52
55
40
36
11
54
33
57
31
9
27
13
35
5
50
29
46
38
22
3
15
53
56
26
51
7
32
34
6
49
14
20
18
28
42
1
39
23
16
30
2
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.19
13 0.91
16 0.45
17 0.45
18 0.45
2 -0.9
25 0.37
3 -0.9
4 -0.85
5 -0.73
6 0.56
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 13 anion
3 7 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
006AB2FD00000004

> <PUBCHEM_MMFF94_ENERGY>
19.0031

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410289250495237364
12162725 195 18059290959358767596
12932764 1 18041567927230812835
13380535 76 18410853270127617382
13618510 140 18411981334429107712
14144814 61 18411981351761581024
14325111 11 18408602547939149943
15219456 202 18413392025032591070
15775835 57 18186798045851187093
16945 1 18124600773338607007
18186145 218 18341057302387536918
19973954 147 18342742913847656384
20201158 50 18342737420827214412
20449540 30 18341894121474094945
20653085 51 18271536281880694571
21028194 46 18338234967845342124
21501502 16 18412265025740714510
21947302 44 18342455915827839782
23402539 116 18265320892888648111
23402655 69 18201151066382339197
23557571 272 18130794515854030055
2748010 2 18410017628062662535
305870 269 18040990696500628586
3248919 1 17917143892859874119
63268167 104 18340206289030502376
74978 22 18340207367019879263
8030462 33 17346312670118277712
8050 44 18341322405023171048
81228 2 17751941338995320955
93112 12 18271526399023907078

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
6.07
1.95
0.93
1.35
0.07
-0.12
-1.96
0.96
0.01
-0.16
-0.53
-0.05
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.907

> <PUBCHEM_SHAPE_VOLUME>
147.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064130 (Valylalanine)

Structure for BMDB0064130 (Valylalanine)