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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:26:03 UTC

Update Date

2021-09-26 22:57:07 UTC

HMDB ID

HMDB0247427

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Chlorodiltiazem

Description

8-Chlorodiltiazem, also known as clentiazem, belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms). Based on a literature review a small amount of articles have been published on 8-Chlorodiltiazem. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-chlorodiltiazem is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Chlorodiltiazem 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


  Mrv1652309112102262D          

 30 32  0  0  0  0            999 V2000
    5.7904    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    3.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    1.1191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    3.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    4.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    5.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145    0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275   -1.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433   -1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  9 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
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 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
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0250317
     RDKit          3D
Clentiazem
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.4373    2.7560    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    1.3871    0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180    0.8615    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -0.4854    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -0.9901    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.1259   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -0.5950   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -1.5859   -1.8508 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -1.9105   -2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -2.6106   -3.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -2.9956   -3.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -3.8908   -5.2389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -2.6587   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300   -1.9578   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -1.5726   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -0.8424   -0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    0.0707    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    1.4693   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    2.3481   -0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.7196    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    3.1530   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.9193    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -0.5991    2.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -1.3433    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -1.1910    2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -2.3204    2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -2.2087    4.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -3.4481    2.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.2221   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.7214   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668    2.9858    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    3.4054    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399    3.0846   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165   -1.1771    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -2.0429    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533    0.3036   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.8803   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -2.9446   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -1.7138   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -0.1467   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.3191    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358    1.3546   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    1.8192    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    3.7239    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    2.6840    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    2.0077    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    2.5507   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    3.5708   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    4.0144   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.4308    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -1.5508    4.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.8634    3.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   -3.2208    4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    1.9201   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    2.7698   -0.1161 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 24  7  1  0
 15  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
M  END


  Mrv1652309112102262D          

 30 32  0  0  0  0            999 V2000
    5.7904    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    3.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    1.1191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    3.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    4.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    5.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2145    0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0973   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275   -1.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433   -1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  9 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
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 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
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247427

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1SC2=C(C=CC(Cl)=C2)N(CCN(C)C)C(=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25ClN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3

> <INCHI_KEY>
GYKFWCDBQAFCLJ-UHFFFAOYSA-N

> <FORMULA>
C22H25ClN2O4S

> <MOLECULAR_WEIGHT>
448.96

> <EXACT_MASS>
448.1223562

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.82641268280878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.331296560666667

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.860723629635654

> <JCHEM_PKA_STRONGEST_BASIC>
8.166740142622288

> <JCHEM_POLAR_SURFACE_AREA>
59.08

> <JCHEM_REFRACTIVITY>
119.1711

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clentiazem

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250317
     RDKit          3D
Clentiazem
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.4373    2.7560    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    1.3871    0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180    0.8615    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -0.4854    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -0.9901    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.1259   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -0.5950   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -1.5859   -1.8508 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -1.9105   -2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -2.6106   -3.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -2.9956   -3.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -3.8908   -5.2389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -2.6587   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300   -1.9578   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -1.5726   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -0.8424   -0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    0.0707    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    1.4693   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    2.3481   -0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.7196    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    3.1530   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.9193    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -0.5991    2.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -1.3433    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -1.1910    2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -2.3204    2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -2.2087    4.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -3.4481    2.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.2221   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.7214   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668    2.9858    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    3.4054    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399    3.0846   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165   -1.1771    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -2.0429    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533    0.3036   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.8803   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -2.9446   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -1.7138   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -0.1467   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.3191    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358    1.3546   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    1.8192    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    3.7239    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    2.6840    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    2.0077    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    2.5507   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    3.5708   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    4.0144   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.4308    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -1.5508    4.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.8634    3.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   -3.2208    4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    1.9201   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    2.7698   -0.1161 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 24  7  1  0
 15  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
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      10.809   4.963   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.269   4.963   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.499   6.296   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.499   3.629   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.959   3.629   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.291   2.242   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       4.789   1.899   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       3.585   2.859   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.585   4.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.251   5.169   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.918   4.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.918   2.859   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.251   2.089   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -0.416   2.089   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0       4.789   5.359   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.291   5.017   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.251   6.221   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.447   6.861   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.975   7.315   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.632   8.816   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.161   9.270   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.761   9.863   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.251   1.038   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.774   1.267   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.734   0.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.171  -1.370   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.648  -1.600   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.688  -0.396   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.131  -2.574   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.654  -2.345   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
CONECT   15    9   16   18                                                  
CONECT   16   15    5   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    6   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0247427
HETATM    1  C1  UNL     1       7.529   1.264  -1.070  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.712   1.928  -0.148  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.364   1.577   0.033  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.775   0.562  -0.688  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.436   0.252  -0.473  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.681   0.949   0.458  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.294   0.577   0.638  1.00  0.00           C  
HETATM    8  S1  UNL     1       1.138  -1.162   1.184  1.00  0.00           S  
HETATM    9  C7  UNL     1      -0.463  -1.346   1.958  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.420  -2.389   2.888  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.554  -2.690   3.601  1.00  0.00           C  
HETATM   12 CL1  UNL     1      -1.477  -4.011   4.769  1.00  0.00          CL  
HETATM   13  C10 UNL     1      -2.723  -1.991   3.420  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.733  -0.953   2.481  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.623  -0.629   1.756  1.00  0.00           C  
HETATM   16  N1  UNL     1      -1.917   0.467   0.868  1.00  0.00           N  
HETATM   17  C13 UNL     1      -3.233   1.025   0.917  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.298   0.471   0.068  1.00  0.00           C  
HETATM   19  N2  UNL     1      -4.021   0.492  -1.384  1.00  0.00           N  
HETATM   20  C15 UNL     1      -5.341   0.311  -2.075  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.356  -0.786  -1.736  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.984   1.048  -0.065  1.00  0.00           C  
HETATM   23  O2  UNL     1      -1.510   2.090  -0.591  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.377   0.708  -0.516  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.278  -0.536  -1.229  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.518  -0.585  -2.588  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.455  -1.788  -3.434  1.00  0.00           C  
HETATM   28  O4  UNL     1       0.818   0.495  -3.156  1.00  0.00           O  
HETATM   29  C21 UNL     1       3.284   1.957   1.166  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.600   2.269   0.961  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.978   0.321  -0.691  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.374   1.966  -1.323  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.957   1.132  -2.007  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.370   0.026  -1.408  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.035  -0.544  -1.064  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.879   1.186   1.486  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.494  -2.935   3.030  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.600  -2.251   3.994  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.638  -0.429   2.361  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.569   1.390   1.920  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.074   2.086   0.457  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.625  -0.587   0.310  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.265   1.022   0.144  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.871   1.264  -2.105  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.155  -0.048  -3.102  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.943  -0.457  -1.556  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.990  -0.769  -2.774  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.175  -1.569  -1.715  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.618  -0.978  -0.958  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.669   1.472  -1.260  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.205  -1.723  -4.247  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.701  -2.715  -2.835  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.551  -1.989  -3.847  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.700   2.488   1.876  1.00  0.00           H  
HETATM   55  H25 UNL     1       5.108   3.064   1.509  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   29
CONECT    7    8   24   36
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   37
CONECT   11   12   13   13
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16
CONECT   16   17   22
CONECT   17   18   40   41
CONECT   18   19   42   43
CONECT   19   20   21
CONECT   20   44   45   46
CONECT   21   47   48   49
CONECT   22   23   23   24
CONECT   24   25   50
CONECT   25   26
CONECT   26   27   28   28
CONECT   27   51   52   53
CONECT   29   30   30   54
CONECT   30   55
END

HMDB0250317
     RDKit          3D
Clentiazem
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.4373    2.7560    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    1.3871    0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180    0.8615    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -0.4854    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -0.9901    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.1259   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -0.5950   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -1.5859   -1.8508 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -1.9105   -2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -2.6106   -3.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -2.9956   -3.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -3.8908   -5.2389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -2.6587   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300   -1.9578   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9876   -1.5726   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -0.8424   -0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    0.0707    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    1.4693   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    2.3481   -0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    2.7196    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    3.1530   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.9193    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281   -0.5991    2.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -1.3433    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -1.1910    2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -2.3204    2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -2.2087    4.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -3.4481    2.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.2221   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.7214   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668    2.9858    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    3.4054    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399    3.0846   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165   -1.1771    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -2.0429    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533    0.3036   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.8803   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -2.9446   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -1.7138   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943   -0.1467   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.3191    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358    1.3546   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    1.8192    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    3.7239    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    2.6840    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    2.0077    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    2.5507   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    3.5708   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    4.0144   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -2.4308    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -1.5508    4.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.8634    3.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   -3.2208    4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    1.9201   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    2.7698   -0.1161 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 22 23  2  0
 22 24  1  0
 24 25  1  0
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  6 29  1  0
 29 30  2  0
 30  3  1  0
 24  7  1  0
 15  9  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
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 27 53  1  0
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 30 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-Chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid	HMDB
3-Acetoxy-8-chloro-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4-(5H)-one maleate	HMDB
Clentiazem	HMDB
Clentiazem maleate	HMDB

Chemical Formula

C₂₂H₂₅ClN₂O₄S

Average Molecular Weight

448.96

Monoisotopic Molecular Weight

448.1223562

IUPAC Name

8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

Traditional Name

clentiazem

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1SC2=C(C=CC(Cl)=C2)N(CCN(C)C)C(=O)C1OC(C)=O

InChI Identifier

InChI=1S/C22H25ClN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3

InChI Key

GYKFWCDBQAFCLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazepines

Sub Class

Not Available

Direct Parent

Benzothiazepines

Alternative Parents

Substituents

Benzothiazepine
Phenoxy compound
Aryl thioether
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Alkylarylthioether
Monocyclic benzene moiety
Aryl chloride
Benzenoid
Aryl halide
Tertiary carboxylic acid amide
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Lactam
Thioether
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Organohalogen compound
Organochloride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	3.53	ALOGPS
logP	3.33	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	8.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	59.08 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	119.17 m³·mol⁻¹	ChemAxon
Polarizability	47.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	196.962	30932474
DeepCCS	[M-H]-	194.604	30932474
DeepCCS	[M-2H]-	228.367	30932474
DeepCCS	[M+Na]+	203.595	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.2048 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.75 minutes	32390414

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Chlorodiltiazem GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9352200000-21a24258f24e032bff0a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Chlorodiltiazem GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Chlorodiltiazem 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 - 8-Chlorodiltiazem 10V, Positive-QTOF	splash10-0002-0000900000-1d37121df1bd10fb42d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chlorodiltiazem 20V, Positive-QTOF	splash10-0uk9-6127900000-c7d00615305f0076380e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chlorodiltiazem 40V, Positive-QTOF	splash10-00dm-4739200000-27598fc7cc6874439d06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chlorodiltiazem 10V, Negative-QTOF	splash10-0002-1005900000-eb40cc0a03692e53fc7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chlorodiltiazem 20V, Negative-QTOF	splash10-0a4i-5009100000-5647494ebae1a1769319	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chlorodiltiazem 40V, Negative-QTOF	splash10-001i-3019000000-163b449cb73d568d7310	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

94691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

104928

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 8-Chlorodiltiazem (HMDB0247427)

MOL for HMDB0247427 (8-Chlorodiltiazem)

3D MOL for HMDB0247427 (8-Chlorodiltiazem)

3D SDF for HMDB0247427 (8-Chlorodiltiazem)

3D-SDF for HMDB0247427 (8-Chlorodiltiazem)

PDB for HMDB0247427 (8-Chlorodiltiazem)

3D PDB for HMDB0247427 (8-Chlorodiltiazem)

SMILES for HMDB0247427 (8-Chlorodiltiazem)

INCHI for HMDB0247427 (8-Chlorodiltiazem)

Structure for HMDB0247427 (8-Chlorodiltiazem)

3D Structure for HMDB0247427 (8-Chlorodiltiazem)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra