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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:13:11 UTC

Update Date

2021-09-14 14:58:39 UTC

HMDB ID

HMDB0061023

Secondary Accession Numbers

HMDB61023

Metabolite Identification

Common Name

N-Desmethyldiltiazem

Description

N-Desmethyldiltiazem is a metabolite of diltiazem. Diltiazem is a nondihydropyridine (non-DHP) member of the class of drugs known as calcium channel blockers, used in the treatment of hypertension, angina pectoris, and some types of arrhythmia. It is also an effective preventive medication for migraine. It is a class 3 antianginal drug, and a class IV antiarrhythmic. It is a common adulterant of cocaine seized in the UK, and has been found to reduce cocaine cravings in rats, indicating it may prolong the 'high'. (Wikipedia)

Structure

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

  Mrv0541 07091309132D          

 28 30  0  0  0  0            999 V2000
    4.4613   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -4.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  2  0  0  0  0
 18 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 25 21  2  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27 14  1  0  0  0  0
 19 27  1  6  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0061023
     RDKit          3D
N-Desmethyldiltiazem
 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.9184   -0.8637   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -0.7957    0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737    0.6116    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    0.7806    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    0.2663    0.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    1.1386    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    2.1967   -0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    1.0380   -0.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6826    2.2956   -0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    2.8639    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    4.2101   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    2.2111    1.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    0.0992   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.0771   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.4343   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.4996   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.0443   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -0.0960   -1.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268   -0.6222   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.4641   -2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    0.5260   -2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -1.5814   -1.0100 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -1.9530    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -3.2551    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -3.7118    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -2.8964    2.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -1.5806    2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -1.1260    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952   -1.5024   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -1.3529   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699    0.1491   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -1.2198   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    1.0915   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969    1.0999    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    0.7319    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    1.9340    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    0.6531    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    4.3050    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    4.9675    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.3639   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.4958   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -0.7994    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -0.9098    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    0.0315    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874   -0.6479   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -1.6511   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    0.8292   -3.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.9322   -3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -3.9061    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -4.7431    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448   -3.2233    3.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -0.9473    2.8949 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  5  1  0
 21 14  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  1
 11 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END

  Mrv0541 07091309132D          

 28 30  0  0  0  0            999 V2000
    4.4613   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -4.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  1  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  2  0  0  0  0
 18 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 25 21  2  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27 14  1  0  0  0  0
 19 27  1  6  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061023

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCCN1C2=CC=CC=C2SC([C@@H](OC(C)=O)C1=O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(26-3)11-9-15)28-18-7-5-4-6-17(18)23(21(19)25)13-12-22-2/h4-11,19-20,22H,12-13H2,1-3H3/t19-,20?/m1/s1

> <INCHI_KEY>
YOMLDISQSWWYOT-FIWHBWSRSA-N

> <FORMULA>
C21H24N2O4S

> <MOLECULAR_WEIGHT>
400.491

> <EXACT_MASS>
400.145677956

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19438590635194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.3442039469999996

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.860890473676047

> <JCHEM_PKA_STRONGEST_BASIC>
9.197975428837813

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
109.07159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061023
     RDKit          3D
N-Desmethyldiltiazem
 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.9184   -0.8637   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -0.7957    0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737    0.6116    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    0.7806    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    0.2663    0.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    1.1386    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    2.1967   -0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    1.0380   -0.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6826    2.2956   -0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    2.8639    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    4.2101   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    2.2111    1.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    0.0992   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.0771   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.4343   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.4996   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.0443   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -0.0960   -1.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268   -0.6222   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.4641   -2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    0.5260   -2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -1.5814   -1.0100 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -1.9530    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -3.2551    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -3.7118    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -2.8964    2.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -1.5806    2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -1.1260    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952   -1.5024   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -1.3529   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699    0.1491   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -1.2198   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    1.0915   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969    1.0999    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    0.7319    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    1.9340    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    0.6531    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    4.3050    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    4.9675    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.3639   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.4958   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -0.7994    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -0.9098    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    0.0315    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874   -0.6479   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -1.6511   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    0.8292   -3.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.9322   -3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -3.9061    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -4.7431    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448   -3.2233    3.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -0.9473    2.8949 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  5  1  0
 21 14  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  1
 11 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       8.328  -0.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.320   4.118   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.173  -7.497   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.563  -2.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207  -5.548   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.293  -3.885   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.167  -6.752   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.253  -5.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.494   2.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.965   1.709   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.788  -0.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.770  -4.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.690  -6.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.478  -1.523   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.809  -2.910   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.809  -0.135   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.151   3.664   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       2.308   0.207   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       6.018   1.145   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.770   1.069   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.650  -7.726   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.018  -1.523   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       2.308  -3.253   0.000  0.00  0.00           S+0
CONECT    1   14                                                            
CONECT    2   22                                                            
CONECT    3   26                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   17                                                       
CONECT    7    5   18                                                       
CONECT    8   10   15                                                       
CONECT    9   11   15                                                       
CONECT   10    8   16                                                       
CONECT   11    9   16                                                       
CONECT   12   13   22                                                       
CONECT   13   12   23                                                       
CONECT   14    1   24   27                                                  
CONECT   15    8    9   20                                                  
CONECT   16   10   11   26                                                  
CONECT   17    6   18   23                                                  
CONECT   18    7   17   28                                                  
CONECT   19   20   21   27                                                  
CONECT   20   15   19   28                                                  
CONECT   21   19   23   25                                                  
CONECT   22    2   12                                                       
CONECT   23   13   17   21                                                  
CONECT   24   14                                                            
CONECT   25   21                                                            
CONECT   26    3   16                                                       
CONECT   27   14   19                                                       
CONECT   28   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0061023
HETATM    1  C1  UNL     1      -5.918  -0.864  -0.739  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.809  -0.796   0.191  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.574   0.612   0.503  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.422   0.781   1.479  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.189   0.266   0.991  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.306   1.139   0.268  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.869   2.197  -0.107  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.113   1.038  -0.114  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.683   2.296  -0.404  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.694   2.864   0.347  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.272   4.210  -0.004  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.112   2.211   1.333  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.374   0.099  -1.238  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.866   0.077  -1.460  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.654  -0.434  -0.451  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.031  -0.500  -0.554  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.660  -0.044  -1.694  1.00  0.00           C  
HETATM   18  O4  UNL     1       6.053  -0.096  -1.831  1.00  0.00           O  
HETATM   19  C13 UNL     1       6.827  -0.622  -0.785  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.858   0.464  -2.694  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.480   0.526  -2.583  1.00  0.00           C  
HETATM   22  S1  UNL     1      -0.141  -1.581  -1.010  1.00  0.00           S  
HETATM   23  C16 UNL     1      -1.034  -1.953   0.451  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.868  -3.255   0.849  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.509  -3.712   1.969  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.329  -2.896   2.725  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.503  -1.581   2.332  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.850  -1.126   1.196  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.695  -1.502  -1.605  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.771  -1.353  -0.194  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.270   0.149  -1.023  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.989  -1.220  -0.288  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.356   1.091  -0.474  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.497   1.100   0.870  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.671   0.732   2.525  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.257   1.934   1.395  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.653   0.653   0.787  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.292   4.305   0.376  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.650   4.967   0.530  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.160   4.364  -1.083  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.033   0.496  -2.217  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.167  -0.799   0.461  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.643  -0.910   0.260  1.00  0.00           H  
HETATM   44  H16 UNL     1       6.657   0.031   0.111  1.00  0.00           H  
HETATM   45  H17 UNL     1       7.887  -0.648  -1.033  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.504  -1.651  -0.481  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.326   0.829  -3.602  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.860   0.932  -3.386  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.243  -3.906   0.287  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.403  -4.743   2.319  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.845  -3.223   3.605  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.125  -0.947   2.895  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   28
CONECT    6    7    7    8
CONECT    8    9   13   37
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   38   39   40
CONECT   13   14   22   41
CONECT   14   15   15   21
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   18   20
CONECT   18   19
CONECT   19   44   45   46
CONECT   20   21   21   47
CONECT   21   48
CONECT   22   23
CONECT   23   24   24   28
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   26   27   51
CONECT   27   28   28   52
END

HMDB0061023
     RDKit          3D
N-Desmethyldiltiazem
 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.9184   -0.8637   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -0.7957    0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737    0.6116    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    0.7806    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    0.2663    0.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    1.1386    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695    2.1967   -0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    1.0380   -0.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6826    2.2956   -0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    2.8639    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    4.2101   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    2.2111    1.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    0.0992   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.0771   -1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -0.4343   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.4996   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.0443   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -0.0960   -1.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268   -0.6222   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.4641   -2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    0.5260   -2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -1.5814   -1.0100 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -1.9530    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -3.2551    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -3.7118    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293   -2.8964    2.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031   -1.5806    2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -1.1260    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952   -1.5024   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -1.3529   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699    0.1491   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -1.2198   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558    1.0915   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969    1.0999    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    0.7319    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    1.9340    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    0.6531    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    4.3050    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    4.9675    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.3639   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.4958   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -0.7994    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -0.9098    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    0.0315    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874   -0.6479   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -1.6511   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    0.8292   -3.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.9322   -3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -3.9061    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -4.7431    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448   -3.2233    3.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -0.9473    2.8949 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  5  1  0
 21 14  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  1
 11 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂O₄S

Average Molecular Weight

400.491

Monoisotopic Molecular Weight

400.145677956

IUPAC Name

(3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

Traditional Name

(3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl acetate

CAS Registry Number

Not Available

SMILES

CNCCN1C2=CC=CC=C2SC([C@@H](OC(C)=O)C1=O)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(26-3)11-9-15)28-18-7-5-4-6-17(18)23(21(19)25)13-12-22-2/h4-11,19-20,22H,12-13H2,1-3H3/t19-,20?/m1/s1

InChI Key

YOMLDISQSWWYOT-FIWHBWSRSA-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
Methoxybenzene
Phenol ether
Alkyl aryl ether
Alkylarylthioether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Azacycle
Carboxylic acid derivative
Thioether
Secondary aliphatic amine
Ether
Secondary amine
Monocarboxylic acid or derivatives
Amine
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061023)

Organ

Kidney (HMDB: HMDB0061023)
Liver (HMDB: HMDB0061023)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061023)

Cellular substructure

Cytoplasm (HMDB: HMDB0061023)
Membrane (HMDB: HMDB0061023)

Source

Endogenous

Endogenous (HMDB: HMDB0061023)

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
Water Solubility	0.0066 g/L	ALOGPS
logP	2.99	ALOGPS
logP	2.34	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	9.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.87 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.07 m³·mol⁻¹	ChemAxon
Polarizability	42.19 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
DarkChem	[M+H]+	189.33	31661259
DarkChem	[M-H]-	190.772	31661259
DeepCCS	[M+H]+	189.087	30932474
DeepCCS	[M-H]-	186.729	30932474
DeepCCS	[M-2H]-	220.826	30932474
DeepCCS	[M+Na]+	196.056	30932474
AllCCS	[M+H]+	195.8	32859911
AllCCS	[M+H-H2O]+	193.3	32859911
AllCCS	[M+NH4]+	198.1	32859911
AllCCS	[M+Na]+	198.8	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	195.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Desmethyldiltiazem	CNCCN1C2=CC=CC=C2SC([C@@H](OC(C)=O)C1=O)C1=CC=C(OC)C=C1	4650.0	Standard polar	33892256
N-Desmethyldiltiazem	CNCCN1C2=CC=CC=C2SC([C@@H](OC(C)=O)C1=O)C1=CC=C(OC)C=C1	3102.9	Standard non polar	33892256
N-Desmethyldiltiazem	CNCCN1C2=CC=CC=C2SC([C@@H](OC(C)=O)C1=O)C1=CC=C(OC)C=C1	3135.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Desmethyldiltiazem,1TMS,isomer #1	COC1=CC=C(C2SC3=CC=CC=C3N(CCN(C)[Si](C)(C)C)C(=O)[C@@H]2OC(C)=O)C=C1	3172.8	Semi standard non polar	33892256
N-Desmethyldiltiazem,1TMS,isomer #1	COC1=CC=C(C2SC3=CC=CC=C3N(CCN(C)[Si](C)(C)C)C(=O)[C@@H]2OC(C)=O)C=C1	3110.9	Standard non polar	33892256
N-Desmethyldiltiazem,1TMS,isomer #1	COC1=CC=C(C2SC3=CC=CC=C3N(CCN(C)[Si](C)(C)C)C(=O)[C@@H]2OC(C)=O)C=C1	4364.5	Standard polar	33892256
N-Desmethyldiltiazem,1TBDMS,isomer #1	COC1=CC=C(C2SC3=CC=CC=C3N(CCN(C)[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2OC(C)=O)C=C1	3379.1	Semi standard non polar	33892256
N-Desmethyldiltiazem,1TBDMS,isomer #1	COC1=CC=C(C2SC3=CC=CC=C3N(CCN(C)[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2OC(C)=O)C=C1	3314.2	Standard non polar	33892256
N-Desmethyldiltiazem,1TBDMS,isomer #1	COC1=CC=C(C2SC3=CC=CC=C3N(CCN(C)[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2OC(C)=O)C=C1	4418.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethyldiltiazem GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9434000000-343a471336092c26f237	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethyldiltiazem GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethyldiltiazem 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 - N-Desmethyldiltiazem 10V, Positive-QTOF	splash10-0zfr-3109500000-dfeda0cb63cdefe35fe8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyldiltiazem 20V, Positive-QTOF	splash10-0a4i-4942000000-2b8aa1a0a57b4e2760e4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyldiltiazem 40V, Positive-QTOF	splash10-0a4i-7910000000-172cddf122f0e03df952	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyldiltiazem 10V, Negative-QTOF	splash10-0a4i-9005000000-4e2b24a91546d4fe24e4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyldiltiazem 20V, Negative-QTOF	splash10-0a4i-9147000000-679a876fe79a3fe9ff5c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyldiltiazem 40V, Negative-QTOF	splash10-0pdi-3970000000-646c19092db5e4a6c4e6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyldiltiazem 10V, Negative-QTOF	splash10-0002-0019000000-3da09f5cb351768ec4e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyldiltiazem 20V, Negative-QTOF	splash10-0a4j-5149000000-603b5751e4162527e167	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyldiltiazem 40V, Negative-QTOF	splash10-0m02-2149000000-4cc8afdb9d6b276b1524	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyldiltiazem 10V, Positive-QTOF	splash10-0uk9-0005900000-56e263d0582299ad8066	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyldiltiazem 20V, Positive-QTOF	splash10-0229-0029000000-3cb4589a6cf81e711a64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethyldiltiazem 40V, Positive-QTOF	splash10-03xv-0229000000-d43add49975756f3f616	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770006

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

Not Available

Showing metabocard for N-Desmethyldiltiazem (HMDB0061023)

MOL for HMDB0061023 (N-Desmethyldiltiazem)

3D MOL for HMDB0061023 (N-Desmethyldiltiazem)

3D SDF for HMDB0061023 (N-Desmethyldiltiazem)

3D-SDF for HMDB0061023 (N-Desmethyldiltiazem)

PDB for HMDB0061023 (N-Desmethyldiltiazem)

3D PDB for HMDB0061023 (N-Desmethyldiltiazem)

SMILES for HMDB0061023 (N-Desmethyldiltiazem)

INCHI for HMDB0061023 (N-Desmethyldiltiazem)

Structure for HMDB0061023 (N-Desmethyldiltiazem)

3D Structure for HMDB0061023 (N-Desmethyldiltiazem)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra