Human Metabolome Database: Showing structure for HMDB0040426 (Isopropyl phenylacetate)

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62553
  -OEChem-10041607253D

27 27  0     0  0  0  0  0  0999 V2000
    2.3471   -0.6332   -0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.1227    1.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.0494    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -0.5131   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.2128   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -0.3443   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    1.5494    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -0.3926    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -1.2369   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    1.0920   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -0.9562    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072    1.3725   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    0.3485    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -0.2716    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -1.5315   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    0.1715   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    0.1419    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.4293   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -0.0763   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    2.1021    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    1.8606    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    1.8681   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615   -2.2573    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    1.8992   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647   -1.7535    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    2.3885   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332    0.5671    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62553

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.28
4 0.2
5 -0.14
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000F45900000001

> <PUBCHEM_MMFF94_ENERGY>
26.738

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412540998595339149
11031198 65 16988847159256999749
11062470 55 11095883769962078046
11132069 177 18186515531481841421
12251169 10 18260833700225797597
124424 183 17561362872350938330
12932764 1 17604134965803952086
13214271 11 18412543211046484541
13675066 3 17918269866329728506
13897977 58 18333739043171685461
14943859 89 17275382114248627334
15219456 202 18200881668906340991
17834072 14 8286209348371206520
18186145 218 18259696809682254180
20528008 55 18335696157147952949
20645464 45 18273219681712238135
20645477 56 18261958436523849485
20645477 70 17203052868177870206
20711985 327 16732707159501562343
22485316 2 8214144044924952492
23402539 116 18408315596905634295
74978 22 15338823322286257422
77779 3 18410013243164686878

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.34
1.32
0.88
4.95
0.35
0.05
0.68
0.5
-0.45
-0.02
0.04
-0.03
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.203

> <PUBCHEM_SHAPE_VOLUME>
149.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for HMDB0040426 (Isopropyl phenylacetate)

Structure for HMDB0040426 (Isopropyl phenylacetate)