Bovine Metabolome Database: Showing structure for BMDB0109667 ((3-Methylphenyl)methyl acetate)

87083
  -OEChem-10042218423D

24 24  0     0  0  0  0  0  0999 V2000
    1.8799   -0.0504    0.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -0.1025   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    0.3020   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -0.7201    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -0.8330   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.1817   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    1.5500   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    0.5280    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.6630    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121   -1.9333    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -0.1733    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -0.4122    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -1.8069   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -0.6409   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563    1.0994   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    2.4415   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189    0.6290    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    2.6347    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -2.6617   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444   -2.4054    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598   -1.6806   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -1.3380    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    0.4351    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375   -0.5110    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87083

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
12
4
9
8
6
2
13
3
11
10
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 0.66
12 0.06
13 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.14
4 -0.14
5 -0.15
6 0.42
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001542B00000001

> <PUBCHEM_MMFF94_ENERGY>
23.5893

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201719569796772829
11132069 177 18341612594461761705
11769659 78 18113895004664995523
12932764 1 17821729412268551812
13024252 1 15213305201422204725
14144814 61 18335139778352069592
15219456 202 17632304414936914334
19422 9 18186522090266128506
200 152 16587734335408091634
20279233 1 17560795507550776110
20281407 28 18341898497560317042
20645464 45 17561368352913740069
20645477 70 15068614968685745378
20715346 28 17560799918461194004
20871998 184 18202568393005589887
21061003 4 17060625520417778633
21650355 55 18411693301179605217
23402539 116 18343011174112253109
23559900 14 18200317607062525886
3086196 2 18341325673730205443
43471831 8 18336546023496518835
75552 356 18411703183899184221
77492 1 17822300075861696556
90316 7 18261389988421880676

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.13
1.54
0.93
6.08
0.03
0.07
-2.04
1.38
-1.95
0.11
0.83
-0.04
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.04

> <PUBCHEM_SHAPE_VOLUME>
137.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0109667 ((3-Methylphenyl)methyl acetate)

Structure for BMDB0109667 ((3-Methylphenyl)methyl acetate)