Bovine Metabolome Database: Showing structure for BMDB0096099 ((E)-3-decen-1-ol)

82556
  -OEChem-09042101013D

31 30  0     0  0  0  0  0  0999 V2000
   -3.6057    1.9723   -0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -0.6332    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155   -0.3034   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    0.3903   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.3461    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.0426    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -1.0047   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640    1.0761   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.7424    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070   -0.4016   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    0.9502    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -0.6555    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -1.6342   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -0.2571   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    0.6906    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    0.4282   -1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    1.3882    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -2.3321   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -1.4255    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -0.0145    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.9433   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -0.9760   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    0.8073    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401    1.1372   -1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4038    2.0682    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -0.7818    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -0.3924   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -1.1808    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935    1.1719   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222    0.9743    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.9564   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  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
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  3  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82556

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
79
57
1
10
90
83
65
23
11
7
52
93
5
13
51
84
19
92
49
6
31
36
75
54
81
82
50
41
103
74
44
68
15
32
94
66
43
102
47
86
101
21
22
3
17
4
40
64
70
60
28
12
33
77
67
72
85
42
37
56
18
104
29
69
46
58
24
80
61
16
96
76
63
25
38
30
105
45
55
98
39
97
89
87
59
53
48
88
100
62
34
99
71
14
20
27
73
78
8
9
35
95
26
91

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 0.28
22 0.15
26 0.15
31 0.4
5 0.14
7 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 8 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001427C00000002

> <PUBCHEM_MMFF94_ENERGY>
-2.093

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.385

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18411423916461791168
10803635 8 11959737027760337953
114248 4 16128374895477608727
11987891 38 8430323445762700568
12346645 44 18334574612253929179
13690532 89 10087644801610399890
14123255 352 18409163286116477621
14252887 29 14996275895460580754
14455015 7 13767915794312828760
15501527 16 18413110562840522961
15501527 24 12103845683443858184
17834072 8 17988652874288838254
17834076 25 18411699911419019190
18342897 14 18334012813435768852
18915474 69 10807923882097145200
20281389 69 18408319995432310040
20432913 95 14562528466164740136
20605781 2 18343302565234513410
20621476 30 10592041379833894564
20645477 56 18202567306141616671
20645477 70 16701754769599092086
20724930 31 11891333153837452254
20724930 69 18411420613516051954
20767249 213 18409166619390627909
20828058 44 11314025768663632991
23402539 116 18131063853221312198
23402655 69 17632860802127526934
23403322 49 9367343734732424941
42788 4 18411699911382115394
49783359 22 11963389660847792800
57265010 4 17385447647958318275
57483677 66 10375880666899303028
59345605 10 8286192838548595084
6430166 295 18411417315097037718
7062679 6 18335145319155735580

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
12.23
1.44
0.68
7.84
0.46
0
5.94
0.58
-1.19
-0.01
-0.01
-0.03
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.933

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096099 ((E)-3-decen-1-ol)

Structure for BMDB0096099 ((E)-3-decen-1-ol)