ContaminantDB: Showing structure for CHEM009262: Acetic acid, C8-10-branched alkyl esters, C9-rich

86285
  -OEChem-10091917033D

35 34  0     1  0  0  0  0  0999 V2000
    1.9001   -0.6687    0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    0.1163   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    0.1601    0.1523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7553    1.6988    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041   -0.2201    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -0.4687   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -1.7272    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    2.3199    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    2.4751   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -0.1640   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697   -2.0210    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -0.4589    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845   -1.0414    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.2883    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174    1.8555    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    0.2357   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    0.1970    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -1.5591   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -0.1671   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -2.1768   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -2.2112    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    2.3600    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300    1.7535    2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    3.3473    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    2.1356   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    2.3848   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    3.5412   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.6648   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    0.9085   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -1.5726   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441   -3.1013    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194   -1.6271    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -2.1192    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -0.5571    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -0.8664    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86285

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.28
12 0.66
13 0.06
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
3 4 8 9 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0001510D00000001

> <PUBCHEM_MMFF94_ENERGY>
15.9402

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.343

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18410287043198649179
10610426 29 17968366957296308207
12932764 1 17824275812737356612
13764800 53 17631170788426305528
17844478 74 17632860815181214482
18186145 218 12612748021314652327
18222031 100 17988079018976005287
18380122 1 17632587019426850255
19765921 60 17336166183892617177
200 152 17676201386031633590
20388701 513 18131082502116971707
20671657 53 17530962522710165127
20711985 327 17987525969096046871
20871998 184 18131354085567865215
21061003 4 17560799956968096265
21296965 67 18337109068207524927
21524375 3 16980400487563132569
23402539 116 18413384350205770431
23419403 2 18126257931004861805
23532345 42 18270112547245067395
23557571 272 18202013092177724759
23598294 1 18341049627386539234
3086196 2 18410568466139639955
3250762 1 17484545351064474095
58734985 188 17915464002665211281
58734987 33 18268149936670373249
5902787 121 18195251241875716271
6049 1 17417261926855946286
81228 2 18196395666113097923

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.81
2.49
1.24
3.8
1.4
0.17
-5.17
1.38
-2.75
0.38
0.49
0.39
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.109

> <PUBCHEM_SHAPE_VOLUME>
163

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009262: Acetic acid, C8-10-branched alkyl esters, C9-rich

Structure for CHEM009262: Acetic acid, C8-10-branched alkyl esters, C9-rich