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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:25:03 UTC

Update Date

2021-09-26 23:02:57 UTC

HMDB ID

HMDB0251113

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate

Description

3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate, also known as 1-(3-sulfonatopropyl)-4-(beta)(2-(di-N-butylamino)-6-naphthylvinyl)pyridinium betaine or di-4-aminonaphthenyl-pyridinum-propylsulfonate, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on 3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[4-[(e)-2-[6-(dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate 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

  Mrv1652309112110252D          

 34 36  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.7105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 20 17  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  2  25   1  34  -1
M  END

HMDB0251113
     RDKit          3D
3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propa...
 70 72  0  0  0  0  0  0  0  0999 V2000
   -6.7389    3.5183   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595    3.0012    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8052   -1.8221   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1747   -3.4902   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1994    0.0838    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    0.4131    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    0.1595    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    0.5193    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    1.0717   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.4488   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6269    1.2892    0.5036 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.9794    1.6750    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499    0.6645   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207   -0.2939   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550   -1.5841   -1.0719 S   0  0  0  0  0  6  0  0  0  0  0  0
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    5.9093    0.3597    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -0.5435    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9867    2.7046    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    3.7923    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    1.5158    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4327    0.8863   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0273    0.3410    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800   -1.8421   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -2.5691   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689   -2.4855    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277   -1.5614    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322   -4.3067    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9311    2.4861   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522    0.0133    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9941    1.1736   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618   -0.7292   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 25 28  1  0
 21 29  1  0
 29 30  2  0
 15 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 10  1  0
 33 13  1  0
 30 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
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  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
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  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
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  9 50  1  0
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  9 52  1  0
 11 53  1  0
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 24 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
M  CHG  2  21   1  28  -1
M  END

  Mrv1652309112110252D          

 34 36  0  0  0  0            999 V2000
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   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  2  25   1  34  -1
M  END
> <DATABASE_ID>
HMDB0251113

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN(CCCC)C1=CC2=C(C=C1)C=C(C=CC1=CC=[N+](CCCS([O-])(=O)=O)C=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N2O3S/c1-3-5-17-30(18-6-4-2)28-13-12-26-22-25(10-11-27(26)23-28)9-8-24-14-19-29(20-15-24)16-7-21-34(31,32)33/h8-15,19-20,22-23H,3-7,16-18,21H2,1-2H3

> <INCHI_KEY>
HAPJROQJVSPKCJ-UHFFFAOYSA-N

> <FORMULA>
C28H36N2O3S

> <MOLECULAR_WEIGHT>
480.67

> <EXACT_MASS>
480.244664201

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.40322871754885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[6-(dibutylamino)naphthalen-2-yl]ethenyl}-1-(3-sulfopropyl)pyridin-1-ium

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
-2.2318201609474078

> <ALOGPS_LOGS>
-8.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197875989082423

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5950715952712233

> <JCHEM_PKA_STRONGEST_BASIC>
6.165945945492159

> <JCHEM_POLAR_SURFACE_AREA>
64.32000000000001

> <JCHEM_REFRACTIVITY>
142.56730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[6-(dibutylamino)naphthalen-2-yl]ethenyl}-1-(3-sulfopropyl)pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251113
     RDKit          3D
3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propa...
 70 72  0  0  0  0  0  0  0  0999 V2000
   -6.7389    3.5183   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595    3.0012    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337    1.7562    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    0.6003   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125   -0.5263   -0.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8052   -1.8221   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -2.3054    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1166   -3.6396    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1747   -3.4902   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -0.3152   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    0.3247   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    0.5579   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    0.1742   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    0.4303   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.0838    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    0.4131    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    0.1595    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    0.5193    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    1.0717   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.4488   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6269    1.2892    0.5036 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.9794    1.6750    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499    0.6645   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207   -0.2939   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550   -1.5841   -1.0719 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.2608   -1.2922   -1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677   -2.6192   -2.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144   -2.4939    0.3461 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.2007    0.7442    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093    0.3597    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -0.5435    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -0.8051    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -0.4503    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.6899    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6049    4.1970   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9728    2.7012   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    4.1292   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867    2.7046    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    3.7923    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    1.5158    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646    2.0615   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327    0.8863   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0273    0.3410    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800   -1.8421   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -2.5691   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689   -2.4855    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277   -1.5614    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322   -4.3067    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -4.0739    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5660   -2.4505   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8173   -3.8280   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0320   -4.1457   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.6115   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    1.0500   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    0.9272   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    0.9335   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -0.3448    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    1.2497   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    1.8902   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    2.2849    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311    2.4861   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522    0.0133    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9941    1.1736   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618   -0.7292   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6174    0.2715   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9387    0.6027    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -0.0855    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.8431    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.2994    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.1793    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 21 29  1  0
 29 30  2  0
 15 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 10  1  0
 33 13  1  0
 30 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
M  CHG  2  21   1  28  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.000   9.240   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      -2.667  13.860   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0      -4.001  14.630   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.897  15.194   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.437  12.526   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   12                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0251113
HETATM    1  C1  UNL     1      -6.739   3.518  -0.588  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.160   3.001   0.700  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.334   1.756   0.445  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.105   0.600  -0.081  1.00  0.00           C  
HETATM    5  N1  UNL     1      -5.213  -0.526  -0.307  1.00  0.00           N  
HETATM    6  C5  UNL     1      -5.805  -1.822  -0.534  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.475  -2.305   0.767  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.117  -3.640   0.462  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.175  -3.490  -0.618  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.818  -0.315  -0.339  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.277   0.325  -1.475  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.927   0.558  -1.549  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.060   0.174  -0.520  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.287   0.430  -0.610  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.199   0.084   0.390  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.612   0.413   0.255  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.548   0.159   1.122  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.926   0.519   0.912  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.350   1.072  -0.265  1.00  0.00           C  
HETATM   20  C19 UNL     1       6.675   1.449  -0.466  1.00  0.00           C  
HETATM   21  N2  UNL     1       7.627   1.289   0.504  1.00  0.00           N1+
HETATM   22  C20 UNL     1       8.979   1.675   0.262  1.00  0.00           C  
HETATM   23  C21 UNL     1       9.950   0.665  -0.080  1.00  0.00           C  
HETATM   24  C22 UNL     1       9.821  -0.294  -1.177  1.00  0.00           C  
HETATM   25  S1  UNL     1       8.655  -1.584  -1.072  1.00  0.00           S  
HETATM   26  O1  UNL     1       7.261  -1.292  -1.360  1.00  0.00           O  
HETATM   27  O2  UNL     1       9.068  -2.619  -2.195  1.00  0.00           O  
HETATM   28  O3  UNL     1       8.914  -2.494   0.346  1.00  0.00           O1-
HETATM   29  C23 UNL     1       7.201   0.744   1.658  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.909   0.360   1.893  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.666  -0.543   1.493  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.690  -0.805   1.590  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.590  -0.450   0.585  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.948  -0.690   0.671  1.00  0.00           C  
HETATM   35  H1  UNL     1      -7.605   4.197  -0.395  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.973   2.701  -1.257  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.921   4.129  -1.062  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.987   2.705   1.393  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.559   3.792   1.167  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.865   1.516   1.451  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.465   2.062  -0.190  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.433   0.886  -1.137  1.00  0.00           H  
HETATM   43  H9  UNL     1      -7.027   0.341   0.455  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.580  -1.842  -1.319  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.005  -2.569  -0.710  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.669  -2.485   1.502  1.00  0.00           H  
HETATM   47  H13 UNL     1      -7.228  -1.561   1.113  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.332  -4.307   0.064  1.00  0.00           H  
HETATM   49  H15 UNL     1      -7.557  -4.074   1.387  1.00  0.00           H  
HETATM   50  H16 UNL     1      -8.566  -2.451  -0.646  1.00  0.00           H  
HETATM   51  H17 UNL     1      -7.817  -3.828  -1.585  1.00  0.00           H  
HETATM   52  H18 UNL     1      -9.032  -4.146  -0.296  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.965   0.612  -2.263  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.470   1.050  -2.401  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.666   0.927  -1.503  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.860   0.934  -0.686  1.00  0.00           H  
HETATM   57  H23 UNL     1       3.306  -0.345   2.052  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.686   1.250  -1.119  1.00  0.00           H  
HETATM   59  H25 UNL     1       6.995   1.890  -1.406  1.00  0.00           H  
HETATM   60  H26 UNL     1       9.360   2.285   1.167  1.00  0.00           H  
HETATM   61  H27 UNL     1       8.931   2.486  -0.534  1.00  0.00           H  
HETATM   62  H28 UNL     1      10.152   0.013   0.863  1.00  0.00           H  
HETATM   63  H29 UNL     1      10.994   1.174  -0.126  1.00  0.00           H  
HETATM   64  H30 UNL     1      10.862  -0.729  -1.361  1.00  0.00           H  
HETATM   65  H31 UNL     1       9.617   0.272  -2.147  1.00  0.00           H  
HETATM   66  H32 UNL     1       7.939   0.603   2.440  1.00  0.00           H  
HETATM   67  H33 UNL     1       5.587  -0.085   2.839  1.00  0.00           H  
HETATM   68  H34 UNL     1       1.322  -0.843   2.304  1.00  0.00           H  
HETATM   69  H35 UNL     1      -1.113  -1.299   2.451  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.324  -1.179   1.553  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   10
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   50   51   52
CONECT   10   11   11   34
CONECT   11   12   53
CONECT   12   13   13   54
CONECT   13   14   33
CONECT   14   15   15   55
CONECT   15   16   31
CONECT   16   17   17   56
CONECT   17   18   57
CONECT   18   19   19   30
CONECT   19   20   58
CONECT   20   21   21   59
CONECT   21   22   29
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   29   30   30   66
CONECT   30   67
CONECT   31   32   32   68
CONECT   32   33   69
CONECT   33   34   34
CONECT   34   70
END

HMDB0251113
     RDKit          3D
3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propa...
 70 72  0  0  0  0  0  0  0  0999 V2000
   -6.7389    3.5183   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595    3.0012    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337    1.7562    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    0.6003   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125   -0.5263   -0.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8052   -1.8221   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -2.3054    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1166   -3.6396    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1747   -3.4902   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -0.3152   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    0.3247   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    0.5579   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    0.1742   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867    0.4303   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.0838    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    0.4131    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    0.1595    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    0.5193    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3498    1.0717   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.4488   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6269    1.2892    0.5036 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.9794    1.6750    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9499    0.6645   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207   -0.2939   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550   -1.5841   -1.0719 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.2608   -1.2922   -1.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677   -2.6192   -2.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144   -2.4939    0.3461 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.2007    0.7442    1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093    0.3597    1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -0.5435    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -0.8051    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -0.4503    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.6899    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6049    4.1970   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9728    2.7012   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    4.1292   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867    2.7046    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589    3.7923    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    1.5158    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646    2.0615   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327    0.8863   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0273    0.3410    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800   -1.8421   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -2.5691   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689   -2.4855    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2277   -1.5614    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322   -4.3067    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -4.0739    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5660   -2.4505   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8173   -3.8280   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0320   -4.1457   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    0.6115   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    1.0500   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    0.9272   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    0.9335   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -0.3448    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    1.2497   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    1.8902   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    2.2849    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311    2.4861   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522    0.0133    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9941    1.1736   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618   -0.7292   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6174    0.2715   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9387    0.6027    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866   -0.0855    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.8431    2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.2994    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -1.1793    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 21 29  1  0
 29 30  2  0
 15 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 10  1  0
 33 13  1  0
 30 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 11 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 34 70  1  0
M  CHG  2  21   1  28  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[4-[(e)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid	Generator
3-[4-[(e)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulphonate	Generator
3-[4-[(e)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulphonic acid	Generator
1-(3-Sulfonatopropyl)-4-(beta)(2-(di-N-butylamino)-6-naphthylvinyl)pyridinium betaine	HMDB
Di-4-aminonaphthenyl-pyridinum-propylsulfonate	HMDB

Chemical Formula

C₂₈H₃₆N₂O₃S

Average Molecular Weight

480.67

Monoisotopic Molecular Weight

480.244664201

IUPAC Name

4-{2-[6-(dibutylamino)naphthalen-2-yl]ethenyl}-1-(3-sulfopropyl)pyridin-1-ium

Traditional Name

4-{2-[6-(dibutylamino)naphthalen-2-yl]ethenyl}-1-(3-sulfopropyl)pyridin-1-ium

CAS Registry Number

Not Available

SMILES

CCCCN(CCCC)C1=CC2=C(C=C1)C=C(C=CC1=CC=[N+](CCCS([O-])(=O)=O)C=C1)C=C2

InChI Identifier

InChI=1S/C28H36N2O3S/c1-3-5-17-30(18-6-4-2)28-13-12-26-22-25(10-11-27(26)23-28)9-8-24-14-19-29(20-15-24)16-7-21-34(31,32)33/h8-15,19-20,22-23H,3-7,16-18,21H2,1-2H3

InChI Key

HAPJROQJVSPKCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Styrene
Pyridinium
Pyridine
Heteroaromatic compound
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Tertiary amine
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organosulfur compound
Organonitrogen compound
Amine
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	2.14	ALOGPS
logP	-2.2	ChemAxon
logS	-8.3	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	6.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.32 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	142.57 m³·mol⁻¹	ChemAxon
Polarizability	57.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	207.553	30932474
DeepCCS	[M-H]-	205.158	30932474
DeepCCS	[M-2H]-	238.04	30932474
DeepCCS	[M+Na]+	213.8	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate	CCCCN(CCCC)C1=CC2=C(C=C1)C=C(C=CC1=CC=[N+](CCCS([O-])(=O)=O)C=C1)C=C2	6335.6	Standard polar	33892256
3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate	CCCCN(CCCC)C1=CC2=C(C=C1)C=C(C=CC1=CC=[N+](CCCS([O-])(=O)=O)C=C1)C=C2	3900.5	Standard non polar	33892256
3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate	CCCCN(CCCC)C1=CC2=C(C=C1)C=C(C=CC1=CC=[N+](CCCS([O-])(=O)=O)C=C1)C=C2	4362.8	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 - 3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05d1-5009500000-f4e6aeb4e61301f19085	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110221

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123636

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 3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate (HMDB0251113)

MOL for HMDB0251113 (3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate)

3D MOL for HMDB0251113 (3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate)

3D SDF for HMDB0251113 (3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate)

3D-SDF for HMDB0251113 (3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate)

PDB for HMDB0251113 (3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate)

3D PDB for HMDB0251113 (3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate)

SMILES for HMDB0251113 (3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate)

INCHI for HMDB0251113 (3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate)

Structure for HMDB0251113 (3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate)

3D Structure for HMDB0251113 (3-[4-[(E)-2-[6-(Dibutylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra