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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:13:03 UTC

Update Date

2019-07-23 07:15:36 UTC

HMDB ID

HMDB0061021

Secondary Accession Numbers

HMDB61021

Metabolite Identification

Common Name

N-desalkyl delavirdine

Description

N-desalkyl delavirdine is a metabolite of delavirdine. Delavirdine (DLV) (brand name Rescriptor) is a non-nucleoside reverse transcriptase inhibitor (NNRTI) marketed by ViiV Healthcare. It is used as part of highly active antiretroviral therapy (HAART) for the treatment of human immunodeficiency virus (HIV) type 1. It is presented as the mesylate. The recommended dosage is 400 mg, three times a day. Although delavirdine was approved by the U.S. (Wikipedia)

Structure

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


  Mrv0541 07091309132D          

 29 32  0  0  0  0            999 V2000
    6.1368    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  4  2  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21  6  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 14  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 25  9  1  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  2  0  0  0  0
 29  1  1  0  0  0  0
 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END

HMDB0061021
     RDKit          3D
N-desalkyl delavirdine
 51 54  0  0  0  0  0  0  0  0999 V2000
    7.3257    1.8947    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167    0.4811   -0.8668 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.6719    0.8985   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343   -0.5417   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -0.1681   -1.5937 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.6675   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132   -1.4727    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.9405    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.6019    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -1.8921    1.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -1.3074    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   -1.4414    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -2.0831    2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -0.9287    0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.1515    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.1072    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    0.0615   -0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    1.1540   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601    2.4059   -0.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405    3.4141   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    3.1961   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0020    1.9476   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0632    0.9370   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129   -0.3522   -1.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -0.0909   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -0.2706   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -0.6219   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.8119   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -0.3425   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309    1.8546    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    1.8733    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111    2.8221   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170   -0.1962   -2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -1.7612    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -2.5772    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -2.5008    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -2.0788    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.3110    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455   -0.9567    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -2.0188   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    4.4200    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235    3.9895   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0563    1.7087   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220   -0.6902   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219   -0.9680   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.6867   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -1.0440   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    0.7633   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -0.8898   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.0111   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    0.2889   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 17 25  1  0
 25 26  1  0
 11 27  2  0
 27 28  1  0
 28 29  2  0
 29  6  1  0
 28  9  1  0
 26 14  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
M  END


  Mrv0541 07091309132D          

 29 32  0  0  0  0            999 V2000
    6.1368    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  4  2  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21  6  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 14  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 25  9  1  0  0  0  0
 25 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  2  0  0  0  0
 29  1  1  0  0  0  0
 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061021

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)NC1=CC=C2NC(=CC2=C1)C(=O)N1CCN(CC1)C1=C(N)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N6O3S/c1-29(27,28)23-14-4-5-16-13(11-14)12-17(22-16)19(26)25-9-7-24(8-10-25)18-15(20)3-2-6-21-18/h2-6,11-12,22-23H,7-10,20H2,1H3

> <INCHI_KEY>
MTEFFPTUUPAKOV-UHFFFAOYSA-N

> <FORMULA>
C19H22N6O3S

> <MOLECULAR_WEIGHT>
414.481

> <EXACT_MASS>
414.14740929

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.03436443307357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[4-(3-aminopyridin-2-yl)piperazine-1-carbonyl]-1H-indol-5-yl}methanesulfonamide

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
-0.050760522333332364

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.406612469541376

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.39268743859133

> <JCHEM_PKA_STRONGEST_BASIC>
6.97787722482849

> <JCHEM_POLAR_SURFACE_AREA>
124.41999999999996

> <JCHEM_REFRACTIVITY>
111.98259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[4-(3-aminopyridin-2-yl)piperazine-1-carbonyl]-1H-indol-5-yl}methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061021
     RDKit          3D
N-desalkyl delavirdine
 51 54  0  0  0  0  0  0  0  0999 V2000
    7.3257    1.8947    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167    0.4811   -0.8668 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.6719    0.8985   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343   -0.5417   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -0.1681   -1.5937 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.6675   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132   -1.4727    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.9405    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.6019    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -1.8921    1.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -1.3074    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   -1.4414    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -2.0831    2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -0.9287    0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.1515    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.1072    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    0.0615   -0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    1.1540   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601    2.4059   -0.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405    3.4141   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    3.1961   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0020    1.9476   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0632    0.9370   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129   -0.3522   -1.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -0.0909   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -0.2706   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -0.6219   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.8119   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -0.3425   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309    1.8546    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    1.8733    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111    2.8221   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170   -0.1962   -2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -1.7612    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -2.5772    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -2.5008    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -2.0788    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.3110    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455   -0.9567    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -2.0188   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    4.4200    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235    3.9895   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0563    1.7087   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220   -0.6902   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219   -0.9680   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.6867   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -1.0440   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    0.7633   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -0.8898   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.0111   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    0.2889   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 17 25  1  0
 25 26  1  0
 11 27  2  0
 27 28  1  0
 28 29  2  0
 29  6  1  0
 28  9  1  0
 26 14  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  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      11.455   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.743   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.513   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.203   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.203   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.107   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.877   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.743   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.203   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.513   4.771   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -1.433   7.438   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       8.788  -0.770   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -1.433   4.771   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.107   2.104   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       0.107  -0.564   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.352   1.334   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.892  -1.334   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0      10.122   0.000   0.000  0.00  0.00           S+0
CONECT    1   29                                                            
CONECT    2    3    6                                                       
CONECT    3    2   15                                                       
CONECT    4    5   14                                                       
CONECT    5    4   16                                                       
CONECT    6    2   21                                                       
CONECT    7    9   24                                                       
CONECT    8   10   24                                                       
CONECT    9    7   25                                                       
CONECT   10    8   25                                                       
CONECT   11   13   14                                                       
CONECT   12   13   17                                                       
CONECT   13   11   12   16                                                  
CONECT   14    4   11   23                                                  
CONECT   15    3   18   20                                                  
CONECT   16    5   13   22                                                  
CONECT   17   12   19   22                                                  
CONECT   18   15   21   24                                                  
CONECT   19   17   25   26                                                  
CONECT   20   15                                                            
CONECT   21    6   18                                                       
CONECT   22   16   17                                                       
CONECT   23   14   29                                                       
CONECT   24    7    8   18                                                  
CONECT   25    9   10   19                                                  
CONECT   26   19                                                            
CONECT   27   29                                                            
CONECT   28   29                                                            
CONECT   29    1   23   27   28                                             
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0061021
HETATM    1  C1  UNL     1       7.326   1.895   0.145  1.00  0.00           C  
HETATM    2  S1  UNL     1       7.717   0.481  -0.867  1.00  0.00           S  
HETATM    3  O1  UNL     1       8.672   0.898  -1.938  1.00  0.00           O  
HETATM    4  O2  UNL     1       8.434  -0.542  -0.017  1.00  0.00           O  
HETATM    5  N1  UNL     1       6.312  -0.168  -1.594  1.00  0.00           N  
HETATM    6  C2  UNL     1       5.278  -0.668  -0.765  1.00  0.00           C  
HETATM    7  C3  UNL     1       5.513  -1.473   0.319  1.00  0.00           C  
HETATM    8  C4  UNL     1       4.474  -1.940   1.105  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.156  -1.602   0.810  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.982  -1.892   1.366  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.947  -1.307   0.692  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.415  -1.441   1.111  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.636  -2.083   2.192  1.00  0.00           O  
HETATM   14  N3  UNL     1      -1.583  -0.929   0.446  1.00  0.00           N  
HETATM   15  C8  UNL     1      -2.865  -1.151   1.104  1.00  0.00           C  
HETATM   16  C9  UNL     1      -4.059  -1.107   0.220  1.00  0.00           C  
HETATM   17  N4  UNL     1      -3.841   0.062  -0.654  1.00  0.00           N  
HETATM   18  C10 UNL     1      -4.720   1.154  -0.520  1.00  0.00           C  
HETATM   19  N5  UNL     1      -4.360   2.406  -0.188  1.00  0.00           N  
HETATM   20  C11 UNL     1      -5.241   3.414  -0.073  1.00  0.00           C  
HETATM   21  C12 UNL     1      -6.571   3.196  -0.296  1.00  0.00           C  
HETATM   22  C13 UNL     1      -7.002   1.948  -0.637  1.00  0.00           C  
HETATM   23  C14 UNL     1      -6.063   0.937  -0.745  1.00  0.00           C  
HETATM   24  N6  UNL     1      -6.513  -0.352  -1.097  1.00  0.00           N  
HETATM   25  C15 UNL     1      -2.743  -0.091  -1.532  1.00  0.00           C  
HETATM   26  C16 UNL     1      -1.459  -0.271  -0.799  1.00  0.00           C  
HETATM   27  C17 UNL     1       1.544  -0.622  -0.335  1.00  0.00           C  
HETATM   28  C18 UNL     1       2.927  -0.812  -0.254  1.00  0.00           C  
HETATM   29  C19 UNL     1       3.963  -0.343  -1.042  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.931   1.855   1.058  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.229   1.873   0.348  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.611   2.822  -0.401  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.217  -0.196  -2.631  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.529  -1.761   0.585  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.648  -2.577   1.964  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.915  -2.501   2.218  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.800  -2.079   1.720  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.973  -0.311   1.851  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.946  -0.957   0.869  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.210  -2.019  -0.387  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.938   4.420   0.196  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.324   3.989  -0.213  1.00  0.00           H  
HETATM   43  H14 UNL     1      -8.056   1.709  -0.829  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.322  -0.690  -2.067  1.00  0.00           H  
HETATM   45  H16 UNL     1      -7.022  -0.968  -0.429  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.685   0.687  -2.328  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.938  -1.044  -2.121  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.020   0.763  -0.682  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.824  -0.890  -1.526  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.093  -0.011  -1.095  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.710   0.289  -1.883  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   33
CONECT    6    7    7   29
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   28
CONECT   10   11   36
CONECT   11   12   27   27
CONECT   12   13   13   14
CONECT   14   15   26
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   25
CONECT   18   19   19   23
CONECT   19   20
CONECT   20   21   21   41
CONECT   21   22   42
CONECT   22   23   23   43
CONECT   23   24
CONECT   24   44   45
CONECT   25   26   46   47
CONECT   26   48   49
CONECT   27   28   50
CONECT   28   29   29
CONECT   29   51
END

HMDB0061021
     RDKit          3D
N-desalkyl delavirdine
 51 54  0  0  0  0  0  0  0  0999 V2000
    7.3257    1.8947    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167    0.4811   -0.8668 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.6719    0.8985   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343   -0.5417   -0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -0.1681   -1.5937 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.6675   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132   -1.4727    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.9405    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.6019    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -1.8921    1.3661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -1.3074    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   -1.4414    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -2.0831    2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -0.9287    0.4464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.1515    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.1072    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    0.0615   -0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    1.1540   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601    2.4059   -0.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405    3.4141   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    3.1961   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0020    1.9476   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0632    0.9370   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129   -0.3522   -1.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -0.0909   -1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -0.2706   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -0.6219   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.8119   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -0.3425   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309    1.8546    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    1.8733    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111    2.8221   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170   -0.1962   -2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295   -1.7612    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -2.5772    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -2.5008    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -2.0788    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.3110    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455   -0.9567    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -2.0188   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    4.4200    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235    3.9895   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0563    1.7087   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220   -0.6902   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219   -0.9680   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.6867   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376   -1.0440   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202    0.7633   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -0.8898   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.0111   -1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    0.2889   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 17 25  1  0
 25 26  1  0
 11 27  2  0
 27 28  1  0
 28 29  2  0
 29  6  1  0
 28  9  1  0
 26 14  1  0
 23 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂N₆O₃S

Average Molecular Weight

414.481

Monoisotopic Molecular Weight

414.14740929

IUPAC Name

N-{2-[4-(3-aminopyridin-2-yl)piperazine-1-carbonyl]-1H-indol-5-yl}methanesulfonamide

Traditional Name

N-{2-[4-(3-aminopyridin-2-yl)piperazine-1-carbonyl]-1H-indol-5-yl}methanesulfonamide

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)NC1=CC=C2NC(=CC2=C1)C(=O)N1CCN(CC1)C1=C(N)C=CC=N1

InChI Identifier

InChI=1S/C19H22N6O3S/c1-29(27,28)23-14-4-5-16-13(11-14)12-17(22-16)19(26)25-9-7-24(8-10-25)18-15(20)3-2-6-21-18/h2-6,11-12,22-23H,7-10,20H2,1H3

InChI Key

MTEFFPTUUPAKOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

Indolecarboxamide derivative
Indolecarboxylic acid derivative
Pyridinylpiperazine
N-arylpiperazine
Sulfanilide
Indole
Indole or derivatives
2-heteroaryl carboxamide
Pyrrole-2-carboxamide
Dialkylarylamine
Pyrrole-2-carboxylic acid or derivatives
Aminopyridine
Pyridine
Imidolactam
Substituted pyrrole
Benzenoid
Organic sulfonic acid amide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Tertiary carboxylic acid amide
Pyrrole
Sulfonyl
Heteroaromatic compound
Organosulfonic acid or derivatives
Amino acid or derivatives
Carboxamide group
Azacycle
Carboxylic acid derivative
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Amine
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061021)
Liver (HMDB: HMDB0061021)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061021)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061021)

Cellular substructure

Cytoplasm (HMDB: HMDB0061021)

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	0.22 g/L	ALOGPS
logP	1.24	ALOGPS
logP	-0.051	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	6.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.98 m³·mol⁻¹	ChemAxon
Polarizability	44.03 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	197.2	31661259
DarkChem	[M-H]-	191.348	31661259
DeepCCS	[M+H]+	190.113	30932474
DeepCCS	[M-H]-	187.755	30932474
DeepCCS	[M-2H]-	221.26	30932474
DeepCCS	[M+Na]+	196.489	30932474
AllCCS	[M+H]+	196.9	32859911
AllCCS	[M+H-H2O]+	194.5	32859911
AllCCS	[M+NH4]+	199.2	32859911
AllCCS	[M+Na]+	199.8	32859911
AllCCS	[M-H]-	192.2	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-desalkyl delavirdine	CS(=O)(=O)NC1=CC=C2NC(=CC2=C1)C(=O)N1CCN(CC1)C1=C(N)C=CC=N1	5108.1	Standard polar	33892256
N-desalkyl delavirdine	CS(=O)(=O)NC1=CC=C2NC(=CC2=C1)C(=O)N1CCN(CC1)C1=C(N)C=CC=N1	4173.2	Standard non polar	33892256
N-desalkyl delavirdine	CS(=O)(=O)NC1=CC=C2NC(=CC2=C1)C(=O)N1CCN(CC1)C1=C(N)C=CC=N1	4380.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-desalkyl delavirdine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3[NH]2)CC1	4346.6	Semi standard non polar	33892256
N-desalkyl delavirdine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3[NH]2)CC1	3690.4	Standard non polar	33892256
N-desalkyl delavirdine,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3[NH]2)CC1	5829.6	Standard polar	33892256
N-desalkyl delavirdine,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2[NH]C(C(=O)N3CCN(C4=NC=CC=C4N)CC3)=CC2=C1)S(C)(=O)=O	4133.1	Semi standard non polar	33892256
N-desalkyl delavirdine,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2[NH]C(C(=O)N3CCN(C4=NC=CC=C4N)CC3)=CC2=C1)S(C)(=O)=O	3687.0	Standard non polar	33892256
N-desalkyl delavirdine,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2[NH]C(C(=O)N3CCN(C4=NC=CC=C4N)CC3)=CC2=C1)S(C)(=O)=O	6127.0	Standard polar	33892256
N-desalkyl delavirdine,1TMS,isomer #3	C[Si](C)(C)N1C(C(=O)N2CCN(C3=NC=CC=C3N)CC2)=CC2=CC(NS(C)(=O)=O)=CC=C21	4233.8	Semi standard non polar	33892256
N-desalkyl delavirdine,1TMS,isomer #3	C[Si](C)(C)N1C(C(=O)N2CCN(C3=NC=CC=C3N)CC2)=CC2=CC(NS(C)(=O)=O)=CC=C21	3694.1	Standard non polar	33892256
N-desalkyl delavirdine,1TMS,isomer #3	C[Si](C)(C)N1C(C(=O)N2CCN(C3=NC=CC=C3N)CC2)=CC2=CC(NS(C)(=O)=O)=CC=C21	6172.6	Standard polar	33892256
N-desalkyl delavirdine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3[NH]2)CC1)[Si](C)(C)C	4223.8	Semi standard non polar	33892256
N-desalkyl delavirdine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3[NH]2)CC1)[Si](C)(C)C	3791.8	Standard non polar	33892256
N-desalkyl delavirdine,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3[NH]2)CC1)[Si](C)(C)C	5320.3	Standard polar	33892256
N-desalkyl delavirdine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C3[NH]2)CC1	4135.0	Semi standard non polar	33892256
N-desalkyl delavirdine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C3[NH]2)CC1	3782.9	Standard non polar	33892256
N-desalkyl delavirdine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C3[NH]2)CC1	5374.4	Standard polar	33892256
N-desalkyl delavirdine,2TMS,isomer #3	C[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2[Si](C)(C)C)CC1	4218.2	Semi standard non polar	33892256
N-desalkyl delavirdine,2TMS,isomer #3	C[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2[Si](C)(C)C)CC1	3745.3	Standard non polar	33892256
N-desalkyl delavirdine,2TMS,isomer #3	C[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2[Si](C)(C)C)CC1	5415.7	Standard polar	33892256
N-desalkyl delavirdine,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=C2C(=C1)C=C(C(=O)N1CCN(C3=NC=CC=C3N)CC1)N2[Si](C)(C)C)S(C)(=O)=O	4048.0	Semi standard non polar	33892256
N-desalkyl delavirdine,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=C2C(=C1)C=C(C(=O)N1CCN(C3=NC=CC=C3N)CC1)N2[Si](C)(C)C)S(C)(=O)=O	3793.4	Standard non polar	33892256
N-desalkyl delavirdine,2TMS,isomer #4	C[Si](C)(C)N(C1=CC=C2C(=C1)C=C(C(=O)N1CCN(C3=NC=CC=C3N)CC1)N2[Si](C)(C)C)S(C)(=O)=O	5744.4	Standard polar	33892256
N-desalkyl delavirdine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C3[NH]2)CC1)[Si](C)(C)C	4011.1	Semi standard non polar	33892256
N-desalkyl delavirdine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C3[NH]2)CC1)[Si](C)(C)C	3907.3	Standard non polar	33892256
N-desalkyl delavirdine,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C3[NH]2)CC1)[Si](C)(C)C	4910.4	Standard polar	33892256
N-desalkyl delavirdine,3TMS,isomer #2	C[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2[Si](C)(C)C)CC1)[Si](C)(C)C	4089.4	Semi standard non polar	33892256
N-desalkyl delavirdine,3TMS,isomer #2	C[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2[Si](C)(C)C)CC1)[Si](C)(C)C	3851.3	Standard non polar	33892256
N-desalkyl delavirdine,3TMS,isomer #2	C[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2[Si](C)(C)C)CC1)[Si](C)(C)C	4878.8	Standard polar	33892256
N-desalkyl delavirdine,3TMS,isomer #3	C[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C3N2[Si](C)(C)C)CC1	4057.7	Semi standard non polar	33892256
N-desalkyl delavirdine,3TMS,isomer #3	C[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C3N2[Si](C)(C)C)CC1	3851.3	Standard non polar	33892256
N-desalkyl delavirdine,3TMS,isomer #3	C[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C3N2[Si](C)(C)C)CC1	5031.8	Standard polar	33892256
N-desalkyl delavirdine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C3N2[Si](C)(C)C)CC1)[Si](C)(C)C	3990.8	Semi standard non polar	33892256
N-desalkyl delavirdine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C3N2[Si](C)(C)C)CC1)[Si](C)(C)C	3974.0	Standard non polar	33892256
N-desalkyl delavirdine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C)S(C)(=O)=O)=CC=C3N2[Si](C)(C)C)CC1)[Si](C)(C)C	4613.0	Standard polar	33892256
N-desalkyl delavirdine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3[NH]2)CC1	4560.0	Semi standard non polar	33892256
N-desalkyl delavirdine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3[NH]2)CC1	3940.7	Standard non polar	33892256
N-desalkyl delavirdine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3[NH]2)CC1	5775.0	Standard polar	33892256
N-desalkyl delavirdine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2[NH]C(C(=O)N3CCN(C4=NC=CC=C4N)CC3)=CC2=C1)S(C)(=O)=O	4327.7	Semi standard non polar	33892256
N-desalkyl delavirdine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2[NH]C(C(=O)N3CCN(C4=NC=CC=C4N)CC3)=CC2=C1)S(C)(=O)=O	3929.4	Standard non polar	33892256
N-desalkyl delavirdine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2[NH]C(C(=O)N3CCN(C4=NC=CC=C4N)CC3)=CC2=C1)S(C)(=O)=O	6036.4	Standard polar	33892256
N-desalkyl delavirdine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(C(=O)N2CCN(C3=NC=CC=C3N)CC2)=CC2=CC(NS(C)(=O)=O)=CC=C21	4456.8	Semi standard non polar	33892256
N-desalkyl delavirdine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(C(=O)N2CCN(C3=NC=CC=C3N)CC2)=CC2=CC(NS(C)(=O)=O)=CC=C21	3934.5	Standard non polar	33892256
N-desalkyl delavirdine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(C(=O)N2CCN(C3=NC=CC=C3N)CC2)=CC2=CC(NS(C)(=O)=O)=CC=C21	6063.1	Standard polar	33892256
N-desalkyl delavirdine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3[NH]2)CC1)[Si](C)(C)C(C)(C)C	4598.7	Semi standard non polar	33892256
N-desalkyl delavirdine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3[NH]2)CC1)[Si](C)(C)C(C)(C)C	4265.9	Standard non polar	33892256
N-desalkyl delavirdine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3[NH]2)CC1)[Si](C)(C)C(C)(C)C	5227.7	Standard polar	33892256
N-desalkyl delavirdine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C3[NH]2)CC1	4503.6	Semi standard non polar	33892256
N-desalkyl delavirdine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C3[NH]2)CC1	4273.1	Standard non polar	33892256
N-desalkyl delavirdine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C3[NH]2)CC1	5340.3	Standard polar	33892256
N-desalkyl delavirdine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2[Si](C)(C)C(C)(C)C)CC1	4598.0	Semi standard non polar	33892256
N-desalkyl delavirdine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2[Si](C)(C)C(C)(C)C)CC1	4250.3	Standard non polar	33892256
N-desalkyl delavirdine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2[Si](C)(C)C(C)(C)C)CC1	5334.1	Standard polar	33892256
N-desalkyl delavirdine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=C1)C=C(C(=O)N1CCN(C3=NC=CC=C3N)CC1)N2[Si](C)(C)C(C)(C)C)S(C)(=O)=O	4435.7	Semi standard non polar	33892256
N-desalkyl delavirdine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=C1)C=C(C(=O)N1CCN(C3=NC=CC=C3N)CC1)N2[Si](C)(C)C(C)(C)C)S(C)(=O)=O	4269.0	Standard non polar	33892256
N-desalkyl delavirdine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC=C2C(=C1)C=C(C(=O)N1CCN(C3=NC=CC=C3N)CC1)N2[Si](C)(C)C(C)(C)C)S(C)(=O)=O	5620.9	Standard polar	33892256
N-desalkyl delavirdine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C3[NH]2)CC1)[Si](C)(C)C(C)(C)C	4582.6	Semi standard non polar	33892256
N-desalkyl delavirdine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C3[NH]2)CC1)[Si](C)(C)C(C)(C)C	4596.8	Standard non polar	33892256
N-desalkyl delavirdine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C3[NH]2)CC1)[Si](C)(C)C(C)(C)C	4924.6	Standard polar	33892256
N-desalkyl delavirdine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	4666.9	Semi standard non polar	33892256
N-desalkyl delavirdine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	4555.5	Standard non polar	33892256
N-desalkyl delavirdine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(NS(C)(=O)=O)=CC=C3N2[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	4873.9	Standard polar	33892256
N-desalkyl delavirdine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C3N2[Si](C)(C)C(C)(C)C)CC1	4600.0	Semi standard non polar	33892256
N-desalkyl delavirdine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C3N2[Si](C)(C)C(C)(C)C)CC1	4570.6	Standard non polar	33892256
N-desalkyl delavirdine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C3N2[Si](C)(C)C(C)(C)C)CC1	5051.8	Standard polar	33892256
N-desalkyl delavirdine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C3N2[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	4691.9	Semi standard non polar	33892256
N-desalkyl delavirdine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C3N2[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	4867.1	Standard non polar	33892256
N-desalkyl delavirdine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CN=C1N1CCN(C(=O)C2=CC3=CC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=CC=C3N2[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	4694.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-desalkyl delavirdine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0829000000-a9356e42cf6fe0142a96	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-desalkyl delavirdine 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-desalkyl delavirdine 10V, Positive-QTOF	splash10-01b9-0119500000-c729a2b9ca7b422a20b2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyl delavirdine 20V, Positive-QTOF	splash10-0uk9-0209000000-b892ae11d24236621a9e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyl delavirdine 40V, Positive-QTOF	splash10-0w59-0901000000-b5253ca73010e41f6303	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyl delavirdine 10V, Negative-QTOF	splash10-03fr-7001900000-2e0242a393422f645dbb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyl delavirdine 20V, Negative-QTOF	splash10-004i-9201100000-6981434bc407cbeb58bd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyl delavirdine 40V, Negative-QTOF	splash10-004i-9200000000-fd9d92f98e2e9491d9b2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyl delavirdine 10V, Positive-QTOF	splash10-014i-0000900000-cea060345c3eced0fa8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyl delavirdine 20V, Positive-QTOF	splash10-014i-0022900000-e1ad99e98f4e2628b6aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyl delavirdine 40V, Positive-QTOF	splash10-000i-0945000000-6d00b57779b3d3dce461	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyl delavirdine 10V, Negative-QTOF	splash10-03di-0000900000-1f63203cdc3309aa7142	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyl delavirdine 20V, Negative-QTOF	splash10-03dj-1117900000-ed0c99297ee4cb4ca46e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-desalkyl delavirdine 40V, Negative-QTOF	splash10-056u-7955100000-aafe086eda3f589ee737	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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

468304

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-desalkyl delavirdine (HMDB0061021)

MOL for HMDB0061021 (N-desalkyl delavirdine)

3D MOL for HMDB0061021 (N-desalkyl delavirdine)

3D SDF for HMDB0061021 (N-desalkyl delavirdine)

3D-SDF for HMDB0061021 (N-desalkyl delavirdine)

PDB for HMDB0061021 (N-desalkyl delavirdine)

3D PDB for HMDB0061021 (N-desalkyl delavirdine)

SMILES for HMDB0061021 (N-desalkyl delavirdine)

INCHI for HMDB0061021 (N-desalkyl delavirdine)

Structure for HMDB0061021 (N-desalkyl delavirdine)

3D Structure for HMDB0061021 (N-desalkyl delavirdine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra