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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:20:05 UTC

Update Date

2021-09-26 23:00:38 UTC

HMDB ID

HMDB0249630

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carbetapentane

Description

Pentoxyverine, also known as sedotussin, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on Pentoxyverine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbetapentane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbetapentane 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

HMDB0249630
     RDKit          3D
Carbetapentane
 55 56  0  0  0  0  0  0  0  0999 V2000
    5.9972    1.6978    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    1.3725    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    0.0784    0.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -1.0443    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825   -1.3016    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0888   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.6315   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    0.3288    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -0.9977    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.3778    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -0.6668    0.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.6524   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -1.2970   -1.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382    0.1067   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -0.5199   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336   -0.6704   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7167   -1.2822   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -1.7763    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -1.6298    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -1.0096    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    0.5382   -2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    2.0608   -2.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    2.3725   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    1.4229   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    1.6176    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214    1.0973   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    2.7944    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    1.5778    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    2.1323    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -1.9498    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -1.0412    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988   -1.2731   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657   -0.7385    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -2.3836    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766    0.2932   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -1.1867   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.7361   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222    0.3422   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.2393   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -1.6700    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -2.4519    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -1.2941    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547   -0.2743   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6300   -1.3660   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557   -2.2510    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -2.0117    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -0.9504    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    0.2013   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    0.2389   -2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    2.5398   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    2.3906   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    3.4293   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    2.2556   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    1.2777    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    1.8618    0.1506 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 14  1  0
 20 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
M  END

  Mrv1572004221603142D          

 24 25  0  0  0  0            999 V2000
    1.5565    7.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    6.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    7.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    6.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428    5.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577    6.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    5.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    8.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    8.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753    7.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6093    8.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    7.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    7.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    7.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    6.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    6.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781    6.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8975    6.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    7.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    7.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    5.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1233    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    6.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 14  1  0  0  0  0
 22 19  2  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249630

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3

> <INCHI_KEY>
CFJMRBQWBDQYMK-UHFFFAOYSA-N

> <FORMULA>
C20H31NO3

> <MOLECULAR_WEIGHT>
333.472

> <EXACT_MASS>
333.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70661632973978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.966585092333333

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414820687956592

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
97.16979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentoxyverine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249630
     RDKit          3D
Carbetapentane
 55 56  0  0  0  0  0  0  0  0999 V2000
    5.9972    1.6978    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    1.3725    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    0.0784    0.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -1.0443    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825   -1.3016    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0888   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.6315   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    0.3288    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -0.9977    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.3778    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -0.6668    0.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.6524   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -1.2970   -1.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382    0.1067   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -0.5199   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336   -0.6704   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7167   -1.2822   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -1.7763    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -1.6298    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -1.0096    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    0.5382   -2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    2.0608   -2.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    2.3725   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    1.4229   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    1.6176    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214    1.0973   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    2.7944    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    1.5778    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    2.1323    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -1.9498    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -1.0412    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988   -1.2731   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657   -0.7385    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -2.3836    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766    0.2932   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -1.1867   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.7361   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222    0.3422   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.2393   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -1.6700    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -2.4519    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -1.2941    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547   -0.2743   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6300   -1.3660   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557   -2.2510    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -2.0117    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -0.9504    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    0.2013   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    0.2389   -2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    2.5398   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    2.3906   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    3.4293   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    2.2556   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    1.2777    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    1.8618    0.1506 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 14  1  0
 20 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.905  14.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.645  11.919   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.385  14.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.125  12.346   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.373  10.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.774  12.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885  10.172   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.221  16.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.737  15.918   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.687  13.146   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.798  11.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.071  15.046   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.669  14.380   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.974  14.268   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.084  13.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.673  12.559   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.153  12.986   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.199  12.750   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.742  12.346   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.112  13.841   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.495  13.841   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      15.012  10.830   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.564  13.627   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.263  11.919   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   21                                                       
CONECT    4    2   21                                                       
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    5   11                                                       
CONECT    8    9   12                                                       
CONECT    9    8   13                                                       
CONECT   10    6   18                                                       
CONECT   11    7   18                                                       
CONECT   12    8   20                                                       
CONECT   13    9   20                                                       
CONECT   14   15   21                                                       
CONECT   15   14   23                                                       
CONECT   16   17   23                                                       
CONECT   17   16   24                                                       
CONECT   18   10   11   20                                                  
CONECT   19   20   22   24                                                  
CONECT   20   12   13   18   19                                             
CONECT   21    3    4   14                                                  
CONECT   22   19                                                            
CONECT   23   15   16                                                       
CONECT   24   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0249630
HETATM    1  C1  UNL     1       5.997   1.698   0.338  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.781   1.372   1.166  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.266   0.078   0.913  1.00  0.00           N  
HETATM    4  C3  UNL     1       5.023  -1.044   1.319  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.282  -1.302   0.570  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.650  -0.089  -0.361  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.372   0.632  -0.577  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.325   0.329   0.255  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.956  -0.998   0.180  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.226  -1.378   1.025  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.402  -0.667   0.696  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.990  -0.652  -0.548  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.473  -1.297  -1.484  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.238   0.107  -0.861  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.438  -0.520  -0.305  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.634  -0.670  -0.981  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.717  -1.282  -0.399  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.668  -1.776   0.886  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.481  -1.630   1.565  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.376  -1.010   0.982  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.213   0.538  -2.246  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.119   2.061  -2.316  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.402   2.373  -1.026  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.077   1.423  -0.071  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.907   1.618   0.967  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.121   1.097  -0.565  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.959   2.794   0.039  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.980   1.578   2.240  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.993   2.132   0.882  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.374  -1.950   1.199  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.284  -1.041   2.406  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.199  -1.273  -0.532  1.00  0.00           H  
HETATM   33  H9  UNL     1       7.166  -0.739   0.945  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.557  -2.384   0.782  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.377   0.293  -1.130  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.475  -1.187  -0.523  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.488   1.736  -0.650  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.022   0.342  -1.618  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.743  -1.239  -0.870  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.822  -1.670   0.456  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.455  -2.452   0.860  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.009  -1.294   2.112  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.655  -0.274  -1.990  1.00  0.00           H  
HETATM   44  H20 UNL     1      -7.630  -1.366  -0.994  1.00  0.00           H  
HETATM   45  H21 UNL     1      -7.556  -2.251   1.294  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.429  -2.012   2.573  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.496  -0.950   1.614  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.249   0.201  -2.744  1.00  0.00           H  
HETATM   49  H25 UNL     1      -3.991   0.239  -2.943  1.00  0.00           H  
HETATM   50  H26 UNL     1      -4.122   2.540  -2.322  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.482   2.391  -3.146  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.625   3.429  -0.704  1.00  0.00           H  
HETATM   53  H29 UNL     1      -1.315   2.256  -1.091  1.00  0.00           H  
HETATM   54  H30 UNL     1      -2.558   1.278   0.876  1.00  0.00           H  
HETATM   55  H31 UNL     1      -4.093   1.862   0.151  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    6
CONECT    4    5   30   31
CONECT    5   32   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   21   24
CONECT   15   16   16   20
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   20   47
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   24   52   53
CONECT   24   54   55
END

HMDB0249630
     RDKit          3D
Carbetapentane
 55 56  0  0  0  0  0  0  0  0999 V2000
    5.9972    1.6978    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    1.3725    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    0.0784    0.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -1.0443    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825   -1.3016    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.0888   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.6315   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    0.3288    0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562   -0.9977    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -1.3778    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -0.6668    0.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.6524   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -1.2970   -1.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382    0.1067   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -0.5199   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6336   -0.6704   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7167   -1.2822   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -1.7763    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -1.6298    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -1.0096    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    0.5382   -2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    2.0608   -2.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    2.3725   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    1.4229   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    1.6176    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214    1.0973   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    2.7944    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    1.5778    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    2.1323    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740   -1.9498    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -1.0412    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988   -1.2731   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657   -0.7385    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575   -2.3836    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766    0.2932   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -1.1867   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.7361   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222    0.3422   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.2393   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -1.6700    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -2.4519    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -1.2941    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547   -0.2743   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6300   -1.3660   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557   -2.2510    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -2.0117    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -0.9504    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    0.2013   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    0.2389   -2.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217    2.5398   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    2.3906   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    3.4293   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    2.2556   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    1.2777    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    1.8618    0.1506 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
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 14  1  0
 20 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sedotussin	Kegg
2-[2-(diethylamino)Ethoxy]ethyl 1-phenylcyclopentane-1-carboxylic acid	Generator
Pentoxyverine	MeSH
Carbetapentane	MeSH
Carbetapentane 1,5-napthalenedisulfonate (2:1)	MeSH
Carbetapentane citrate	MeSH
2-(2-Diethylaminoethoxy)ethyl 1-phenylcyclopentyl-1-carboxylate	MeSH
Carbetapentane 2,6-napthalenedisulfonate (2:1)	MeSH
Carbetapentane tannate	MeSH

Chemical Formula

C₂₀H₃₁NO₃

Average Molecular Weight

333.472

Monoisotopic Molecular Weight

333.230393862

IUPAC Name

2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate

Traditional Name

pentoxyverine

CAS Registry Number

Not Available

SMILES

CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3

InChI Key

CFJMRBQWBDQYMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.16	ALOGPS
logP	3.97	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	97.17 m³·mol⁻¹	ChemAxon
Polarizability	39.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.976	30932474
DeepCCS	[M-H]-	178.618	30932474
DeepCCS	[M-2H]-	211.503	30932474
DeepCCS	[M+Na]+	187.069	30932474
AllCCS	[M+H]+	181.7	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.2	32859911
AllCCS	[M+Na]+	185.0	32859911
AllCCS	[M-H]-	183.2	32859911
AllCCS	[M+Na-2H]-	184.0	32859911
AllCCS	[M+HCOO]-	184.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carbetapentane	CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1	2993.1	Standard polar	33892256
Carbetapentane	CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1	2301.6	Standard non polar	33892256
Carbetapentane	CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1	2267.6	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 - Carbetapentane GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-5900000000-302e5377df95a8df15c8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbetapentane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Carbetapentane 10V, Positive-QTOF	splash10-001l-0904000000-b101e432adcaf2af6887	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbetapentane 20V, Positive-QTOF	splash10-0ukc-2901000000-1469e78bf1fcd6a95bec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbetapentane 40V, Positive-QTOF	splash10-0fkc-9700000000-27cb3ad79f8ab10e8298	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbetapentane 10V, Negative-QTOF	splash10-001r-1904000000-0fc0b913798038a31c51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbetapentane 20V, Negative-QTOF	splash10-007t-3901000000-141640a924f4e1abcd8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbetapentane 40V, Negative-QTOF	splash10-00bj-9800000000-2e58de7a18263a1ec4ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbetapentane 10V, Negative-QTOF	splash10-001i-0692000000-08c719e6e7de583601b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbetapentane 20V, Negative-QTOF	splash10-0019-6913000000-801b0b13fc771c179836	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbetapentane 40V, Negative-QTOF	splash10-000g-3900000000-3d1e324e6cb0a7f27676	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbetapentane 10V, Positive-QTOF	splash10-001i-0009000000-198fb82a51303dc75899	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbetapentane 20V, Positive-QTOF	splash10-0f7k-1923000000-6d526fba63d8fb8b33f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbetapentane 40V, Positive-QTOF	splash10-0f6w-3900000000-282a72062d24f1bd49bc	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

DB11186

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pentoxyverine

METLIN ID

Not Available

PubChem Compound

Not Available

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 Carbetapentane (HMDB0249630)

MOL for HMDB0249630 (Carbetapentane)

3D MOL for HMDB0249630 (Carbetapentane)

3D SDF for HMDB0249630 (Carbetapentane)

3D-SDF for HMDB0249630 (Carbetapentane)

PDB for HMDB0249630 (Carbetapentane)

3D PDB for HMDB0249630 (Carbetapentane)

SMILES for HMDB0249630 (Carbetapentane)

INCHI for HMDB0249630 (Carbetapentane)

Structure for HMDB0249630 (Carbetapentane)

3D Structure for HMDB0249630 (Carbetapentane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra