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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:14:10 UTC

Update Date

2021-09-26 22:58:09 UTC

HMDB ID

HMDB0248065

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-

Description

Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety. Based on a literature review very few articles have been published on Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1h-benzimidazol-1-yl)sulfonyl)phenoxy)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652310211605342D          

 38 41  0  0  0  0            999 V2000
    1.0663    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -4.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -5.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611   -6.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -7.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -6.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
 12 38  1  0  0  0  0
M  CHG  2  12   1  38  -1
M  END

HMDB0248065
     RDKit          3D
Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)...
 63 66  0  0  0  0  0  0  0  0999 V2000
    2.1715    8.1361    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    7.2162    0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    5.8897    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    5.4090   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    4.0803   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    3.1678   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    3.6622    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    4.9870    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    2.6205    0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    1.5070   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.0832   -0.2054 S   0  0  0  0  0  3  0  0  0  0  0  0
   -0.1786   -0.9049    1.1635 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4615    0.1509   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -1.0945   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -2.2692   -0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006   -3.4219    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -3.4352    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249   -4.6957    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -2.2297    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7294   -2.2272    0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5686   -2.2404   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -1.0709    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882    0.2411    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    1.8535   -0.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.8214   -1.7957 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3585    1.5929   -2.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    0.1923   -2.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -0.4737   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -0.3245   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -1.4155    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860   -2.6435    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -3.7382    1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -3.7833    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7522   -3.5452    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189   -3.3758    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -3.5073    2.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -2.7588   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -1.6897   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    8.4591   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    9.0793    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    7.7541    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    6.0914   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    3.7534   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    5.3310    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.7842   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.7998    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -4.3587   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829   -5.3916   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932   -4.5073    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537   -5.2420    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5508   -2.6882   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7089   -1.2114   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536   -2.9356   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.6283   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    0.1364    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    0.9738    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.6333   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147   -1.2579    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -4.7803    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -2.9899    2.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -4.0669    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -3.7186   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -1.8755   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 31 37  1  0
 37 38  2  0
  8  3  1  0
 22 14  1  0
 38 28  1  0
 24  6  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
 33 60  1  0
 36 61  1  0
 37 62  1  0
 38 63  1  0
M  CHG  2  11   1  12  -1
M  END

  Mrv1652310211605342D          

 38 41  0  0  0  0            999 V2000
    1.0663    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5837    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5837   -1.4124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
 12 38  1  0  0  0  0
M  CHG  2  12   1  38  -1
M  END
> <DATABASE_ID>
HMDB0248065

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C2N(C(=NC2=C1)[S+]([O-])CC1=NC=C(C)C(OC)=C1C)S(=O)(=O)C1=CC=C(OCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)

> <INCHI_KEY>
PPCGSVWOZKNPCX-UHFFFAOYSA-N

> <FORMULA>
C25H25N3O8S2

> <MOLECULAR_WEIGHT>
559.61

> <EXACT_MASS>
559.108307125

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
56.643737390744576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-({5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-yl}sulfonyl)phenoxy]acetic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.0479871961488312

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.872756089688242

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5389327415929057

> <JCHEM_PKA_STRONGEST_BASIC>
4.775101717938485

> <JCHEM_POLAR_SURFACE_AREA>
146.91000000000003

> <JCHEM_REFRACTIVITY>
139.2304

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248065
     RDKit          3D
Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)...
 63 66  0  0  0  0  0  0  0  0999 V2000
    2.1715    8.1361    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    7.2162    0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    5.8897    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    5.4090   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    4.0803   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    3.1678   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    3.6622    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    4.9870    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    2.6205    0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    1.5070   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.0832   -0.2054 S   0  0  0  0  0  3  0  0  0  0  0  0
   -0.1786   -0.9049    1.1635 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4615    0.1509   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -1.0945   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -2.2692   -0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006   -3.4219    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -3.4352    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249   -4.6957    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -2.2297    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7294   -2.2272    0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5686   -2.2404   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -1.0709    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882    0.2411    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    1.8535   -0.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.8214   -1.7957 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3585    1.5929   -2.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    0.1923   -2.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -0.4737   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -0.3245   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -1.4155    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860   -2.6435    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -3.7382    1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -3.7833    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7522   -3.5452    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189   -3.3758    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -3.5073    2.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -2.7588   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -1.6897   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    8.4591   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    9.0793    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    7.7541    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    6.0914   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    3.7534   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    5.3310    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.7842   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.7998    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -4.3587   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829   -5.3916   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932   -4.5073    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537   -5.2420    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5508   -2.6882   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7089   -1.2114   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536   -2.9356   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.6283   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    0.1364    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    0.9738    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.6333   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147   -1.2579    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -4.7803    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -2.9899    2.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -4.0669    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -3.7186   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -1.8755   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 31 37  1  0
 37 38  2  0
  8  3  1  0
 22 14  1  0
 38 28  1  0
 24  6  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
 33 60  1  0
 36 61  1  0
 37 62  1  0
 38 63  1  0
M  CHG  2  11   1  12  -1
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       1.990   5.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220   4.032   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.990   2.698   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.220   1.365   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.320   1.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.090   2.698   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.320   4.032   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.090   5.366   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.320   6.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.630   2.698   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      -0.320  -1.303   0.000  0.00  0.00           S+1
HETATM   13  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   22  S   UNK     0       1.650  -4.013   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0       0.185  -3.537   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.114  -4.489   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.174  -5.478   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.728  -8.087   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.808  -7.263   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.254  -9.872   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.777 -11.016   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.301 -12.481   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.331 -13.625   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.206 -12.801   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.090  -2.637   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   13   22                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   17   37                                                       
CONECT   37   36                                                            
CONECT   38   12                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0248065
HETATM    1  C1  UNL     1       2.171   8.136   0.026  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.186   7.216   0.410  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.260   5.890   0.038  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.298   5.409  -0.723  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.364   4.080  -1.091  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.380   3.168  -0.706  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.344   3.662   0.057  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.296   4.987   0.413  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.465   2.620   0.302  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.035   1.507  -0.281  1.00  0.00           C  
HETATM   11  S1  UNL     1      -0.725  -0.083  -0.205  1.00  0.00           S1+
HETATM   12  O2  UNL     1      -0.179  -0.905   1.164  1.00  0.00           O1-
HETATM   13  C9  UNL     1      -2.462   0.151  -0.079  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.221  -1.094  -0.007  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.573  -2.269  -0.041  1.00  0.00           N  
HETATM   16  C11 UNL     1      -3.301  -3.422   0.027  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.664  -3.435   0.129  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.425  -4.696   0.201  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.349  -2.230   0.165  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.729  -2.227   0.268  1.00  0.00           O  
HETATM   21  C15 UNL     1      -7.569  -2.240  -0.869  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.592  -1.071   0.094  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.288   0.241   0.130  1.00  0.00           C  
HETATM   24  N3  UNL     1       1.184   1.854  -0.908  1.00  0.00           N  
HETATM   25  S2  UNL     1       2.207   0.821  -1.796  1.00  0.00           S  
HETATM   26  O4  UNL     1       3.359   1.593  -2.366  1.00  0.00           O  
HETATM   27  O5  UNL     1       1.498   0.192  -2.969  1.00  0.00           O  
HETATM   28  C18 UNL     1       2.886  -0.474  -0.846  1.00  0.00           C  
HETATM   29  C19 UNL     1       4.041  -0.324  -0.107  1.00  0.00           C  
HETATM   30  C20 UNL     1       4.507  -1.415   0.610  1.00  0.00           C  
HETATM   31  C21 UNL     1       3.886  -2.644   0.630  1.00  0.00           C  
HETATM   32  O6  UNL     1       4.341  -3.738   1.338  1.00  0.00           O  
HETATM   33  C22 UNL     1       5.494  -3.783   2.127  1.00  0.00           C  
HETATM   34  C23 UNL     1       6.752  -3.545   1.393  1.00  0.00           C  
HETATM   35  O7  UNL     1       6.719  -3.376   0.156  1.00  0.00           O  
HETATM   36  O8  UNL     1       7.963  -3.507   2.054  1.00  0.00           O  
HETATM   37  C24 UNL     1       2.716  -2.759  -0.132  1.00  0.00           C  
HETATM   38  C25 UNL     1       2.240  -1.690  -0.848  1.00  0.00           C  
HETATM   39  H1  UNL     1       2.064   8.459  -1.048  1.00  0.00           H  
HETATM   40  H2  UNL     1       2.041   9.079   0.614  1.00  0.00           H  
HETATM   41  H3  UNL     1       3.203   7.754   0.139  1.00  0.00           H  
HETATM   42  H4  UNL     1       3.084   6.091  -1.042  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.202   3.753  -1.689  1.00  0.00           H  
HETATM   44  H6  UNL     1      -0.540   5.331   1.015  1.00  0.00           H  
HETATM   45  H7  UNL     1      -2.783   0.784  -0.940  1.00  0.00           H  
HETATM   46  H8  UNL     1      -2.641   0.800   0.826  1.00  0.00           H  
HETATM   47  H9  UNL     1      -2.765  -4.359  -0.002  1.00  0.00           H  
HETATM   48  H10 UNL     1      -5.083  -5.392  -0.620  1.00  0.00           H  
HETATM   49  H11 UNL     1      -6.493  -4.507   0.091  1.00  0.00           H  
HETATM   50  H12 UNL     1      -5.254  -5.242   1.138  1.00  0.00           H  
HETATM   51  H13 UNL     1      -8.551  -2.688  -0.554  1.00  0.00           H  
HETATM   52  H14 UNL     1      -7.709  -1.211  -1.273  1.00  0.00           H  
HETATM   53  H15 UNL     1      -7.154  -2.936  -1.639  1.00  0.00           H  
HETATM   54  H16 UNL     1      -5.315   0.628  -0.906  1.00  0.00           H  
HETATM   55  H17 UNL     1      -6.340   0.136   0.465  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.780   0.974   0.788  1.00  0.00           H  
HETATM   57  H19 UNL     1       4.545   0.633  -0.109  1.00  0.00           H  
HETATM   58  H20 UNL     1       5.415  -1.258   1.189  1.00  0.00           H  
HETATM   59  H21 UNL     1       5.539  -4.780   2.640  1.00  0.00           H  
HETATM   60  H22 UNL     1       5.453  -2.990   2.927  1.00  0.00           H  
HETATM   61  H23 UNL     1       8.766  -4.067   1.796  1.00  0.00           H  
HETATM   62  H24 UNL     1       2.191  -3.719  -0.144  1.00  0.00           H  
HETATM   63  H25 UNL     1       1.324  -1.875  -1.415  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   42
CONECT    5    6    6   43
CONECT    6    7   24
CONECT    7    8    8    9
CONECT    8   44
CONECT    9   10   10
CONECT   10   11   24
CONECT   11   12   13
CONECT   13   14   45   46
CONECT   14   15   15   22
CONECT   15   16
CONECT   16   17   17   47
CONECT   17   18   19
CONECT   18   48   49   50
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   51   52   53
CONECT   22   23
CONECT   23   54   55   56
CONECT   24   25
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   29   29   38
CONECT   29   30   57
CONECT   30   31   31   58
CONECT   31   32   37
CONECT   32   33
CONECT   33   34   59   60
CONECT   34   35   35   36
CONECT   36   61
CONECT   37   38   38   62
CONECT   38   63
END

HMDB0248065
     RDKit          3D
Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)...
 63 66  0  0  0  0  0  0  0  0999 V2000
    2.1715    8.1361    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    7.2162    0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    5.8897    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    5.4090   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    4.0803   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    3.1678   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    3.6622    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    4.9870    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    2.6205    0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    1.5070   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -0.0832   -0.2054 S   0  0  0  0  0  3  0  0  0  0  0  0
   -0.1786   -0.9049    1.1635 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4615    0.1509   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -1.0945   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -2.2692   -0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006   -3.4219    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -3.4352    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249   -4.6957    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -2.2297    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7294   -2.2272    0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5686   -2.2404   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -1.0709    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882    0.2411    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    1.8535   -0.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.8214   -1.7957 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3585    1.5929   -2.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979    0.1923   -2.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -0.4737   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0406   -0.3245   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -1.4155    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860   -2.6435    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -3.7382    1.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -3.7833    2.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7522   -3.5452    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189   -3.3758    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -3.5073    2.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -2.7588   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -1.6897   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    8.4591   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    9.0793    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    7.7541    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    6.0914   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    3.7534   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    5.3310    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.7842   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.7998    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -4.3587   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829   -5.3916   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932   -4.5073    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537   -5.2420    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5508   -2.6882   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7089   -1.2114   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536   -2.9356   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.6283   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405    0.1364    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    0.9738    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.6333   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147   -1.2579    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -4.7803    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -2.9899    2.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -4.0669    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -3.7186   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -1.8755   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 31 37  1  0
 37 38  2  0
  8  3  1  0
 22 14  1  0
 38 28  1  0
 24  6  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
 33 60  1  0
 36 61  1  0
 37 62  1  0
 38 63  1  0
M  CHG  2  11   1  12  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₅N₃O₈S₂

Average Molecular Weight

559.61

Monoisotopic Molecular Weight

559.108307125

IUPAC Name

2-[4-({5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-yl}sulfonyl)phenoxy]acetic acid

Traditional Name

4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C2N(C(=NC2=C1)[S+]([O-])CC1=NC=C(C)C(OC)=C1C)S(=O)(=O)C1=CC=C(OCC(O)=O)C=C1

InChI Identifier

InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)

InChI Key

PPCGSVWOZKNPCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Sulfinylbenzimidazoles

Direct Parent

Sulfinylbenzimidazoles

Alternative Parents

Substituents

Phenoxyacetate
Sulfinylbenzimidazole
Benzenesulfonamide
Benzenesulfonyl group
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Methylpyridine
Monocyclic benzene moiety
N-substituted imidazole
Pyridine
Benzenoid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azole
Heteroaromatic compound
Sulfonyl
Imidazole
Sulfoxide
Azacycle
Sulfinyl compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.15	ALOGPS
logP	1.05	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.54	ChemAxon
pKa (Strongest Basic)	4.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	146.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.23 m³·mol⁻¹	ChemAxon
Polarizability	56.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	220.304	30932474
DeepCCS	[M-H]-	218.409	30932474
DeepCCS	[M-2H]-	251.649	30932474
DeepCCS	[M+Na]+	226.083	30932474
AllCCS	[M+H]+	223.6	32859911
AllCCS	[M+H-H2O]+	222.0	32859911
AllCCS	[M+NH4]+	225.0	32859911
AllCCS	[M+Na]+	225.4	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	214.9	32859911
AllCCS	[M+HCOO]-	216.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-	COC1=CC=C2N(C(=NC2=C1)[S+]([O-])CC1=NC=C(C)C(OC)=C1C)S(=O)(=O)C1=CC=C(OCC(O)=O)C=C1	6495.2	Standard polar	33892256
Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-	COC1=CC=C2N(C(=NC2=C1)[S+]([O-])CC1=NC=C(C)C(OC)=C1C)S(=O)(=O)C1=CC=C(OCC(O)=O)C=C1	4247.5	Standard non polar	33892256
Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-	COC1=CC=C2N(C(=NC2=C1)[S+]([O-])CC1=NC=C(C)C(OC)=C1C)S(=O)(=O)C1=CC=C(OCC(O)=O)C=C1	4458.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- 10V, Positive-QTOF	splash10-03dj-0500090000-b0be7fee9c1dc2b920d3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- 20V, Positive-QTOF	splash10-0002-0900120000-8e1501ac98a296d085b0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- 40V, Positive-QTOF	splash10-0udi-3903100000-83e292b26b313527dad6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- 10V, Negative-QTOF	splash10-0a4i-0000690000-496bfb7492a6b4702db9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- 20V, Negative-QTOF	splash10-0a4i-0126910000-e706353e0361aefe4e59	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- 40V, Negative-QTOF	splash10-0gb9-0973200000-868051a844235a52d422	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13135

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8004989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9829253

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)- (HMDB0248065)

MOL for HMDB0248065 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

3D MOL for HMDB0248065 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

3D SDF for HMDB0248065 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

3D-SDF for HMDB0248065 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

PDB for HMDB0248065 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

3D PDB for HMDB0248065 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

SMILES for HMDB0248065 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

INCHI for HMDB0248065 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

Structure for HMDB0248065 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

3D Structure for HMDB0248065 (Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazol-1-yl)sulfonyl)phenoxy)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra