Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:44:03 UTC

Update Date

2021-09-26 23:15:07 UTC

HMDB ID

HMDB0258315

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sitamaquine

Description

Sitamaquine belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Based on a literature review very few articles have been published on Sitamaquine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sitamaquine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sitamaquine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0258315
     RDKit          3D
Sitamaquine
 58 59  0  0  0  0  0  0  0  0999 V2000
   -6.9046   -1.3112   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -0.6264    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -0.2489    0.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875    0.4064    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    1.7476    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    0.5221   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    0.8110   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.5024   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.1947    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -1.5268    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.3862    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -0.6516   -0.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.4309   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.9267    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -0.7207    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -1.2405    2.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041   -1.0783    2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   -0.0087    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.5064   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    1.2186   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    1.4435   -1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    1.7107   -3.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    1.4707   -3.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    0.7808   -2.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    0.2812   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8329   -1.9305   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -0.6220   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0693   -2.0607   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460   -1.3523    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125    0.2309    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706   -0.2489    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651    0.4290    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    1.9451    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    2.5307    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6019    1.9734    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -0.1062   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    1.4852   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    1.3966   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    1.4035    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.0789   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -1.0905    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    0.3749    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    0.3889   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -2.0614    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -2.0779   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -0.9183    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -2.4107    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.2880   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -1.4862    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -0.1163    2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596   -1.1348    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247   -1.9018    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061    0.1593    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    1.8123   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944    2.1275   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    0.4304   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    2.2791   -3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    1.8736   -4.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
 25 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
M  END


  Mrv0541 02231218002D          

 25 26  0  0  0  0            999 V2000
    4.5080    3.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.1081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    3.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258315

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCCCCCNC1=CC(OC)=CC2=C(C)C=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3

> <INCHI_KEY>
RVAKDGYPIVSYEU-UHFFFAOYSA-N

> <FORMULA>
C21H33N3O

> <MOLECULAR_WEIGHT>
343.5062

> <EXACT_MASS>
343.262362693

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87833815674553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6-(diethylamino)hexyl]-6-methoxy-4-methylquinolin-8-amine

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.158148894

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.887676187918558

> <JCHEM_PKA_STRONGEST_BASIC>
10.326402155014273

> <JCHEM_POLAR_SURFACE_AREA>
37.39

> <JCHEM_REFRACTIVITY>
107.9058

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-(diethylamino)hexyl]-6-methoxy-4-methylquinolin-8-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258315
     RDKit          3D
Sitamaquine
 58 59  0  0  0  0  0  0  0  0999 V2000
   -6.9046   -1.3112   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -0.6264    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -0.2489    0.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875    0.4064    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    1.7476    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    0.5221   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    0.8110   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.5024   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.1947    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -1.5268    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.3862    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -0.6516   -0.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.4309   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.9267    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -0.7207    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -1.2405    2.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041   -1.0783    2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   -0.0087    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.5064   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    1.2186   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    1.4435   -1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    1.7107   -3.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    1.4707   -3.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    0.7808   -2.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    0.2812   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8329   -1.9305   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -0.6220   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0693   -2.0607   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460   -1.3523    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125    0.2309    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706   -0.2489    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651    0.4290    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    1.9451    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    2.5307    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6019    1.9734    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -0.1062   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    1.4852   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    1.3966   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    1.4035    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.0789   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -1.0905    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    0.3749    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    0.3889   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -2.0614    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -2.0779   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -0.9183    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -2.4107    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.2880   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -1.4862    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -0.1163    2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596   -1.1348    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247   -1.9018    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061    0.1593    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    1.8123   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944    2.1275   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    0.4304   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    2.2791   -3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    1.8736   -4.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
 25 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.415   6.519   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       5.748  -5.802   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      11.082   1.898   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      13.793   3.385   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.415  -2.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -3.492   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415  -1.182   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081  -5.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.748  -0.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.748   1.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748  -7.342   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -5.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082   3.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414  -8.112   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080  -5.802   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.416   4.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.416   5.748   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.748   4.208   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.793   6.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082   6.519   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.748   5.748   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.188   5.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.775   8.112   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.188   4.176   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.415   8.059   0.000  0.00  0.00           C+0
CONECT    1   21   25                                                       
CONECT    2    8   11   12                                                  
CONECT    3   10   13                                                       
CONECT    4   16   24                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    2    6                                                       
CONECT    9    7   10                                                       
CONECT   10    3    9                                                       
CONECT   11    2   14                                                       
CONECT   12    2   15                                                       
CONECT   13    3   16   18                                                  
CONECT   14   11                                                            
CONECT   15   12                                                            
CONECT   16    4   13   17                                                  
CONECT   17   16   19   20                                                  
CONECT   18   13   21                                                       
CONECT   19   17   22   23                                                  
CONECT   20   17   21                                                       
CONECT   21    1   18   20                                                  
CONECT   22   19   24                                                       
CONECT   23   19                                                            
CONECT   24    4   22                                                       
CONECT   25    1                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0258315
HETATM    1  C1  UNL     1      -6.905  -1.311  -1.273  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.820  -0.626   0.061  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.455  -0.249   0.394  1.00  0.00           N  
HETATM    4  C3  UNL     1      -5.387   0.406   1.677  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.033   1.748   1.707  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.843   0.522  -0.660  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.408   0.811  -0.279  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.681  -0.502  -0.111  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.232  -0.195   0.266  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.530  -1.527   0.428  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.927  -1.386   0.794  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.642  -0.652  -0.233  1.00  0.00           N  
HETATM   13  C11 UNL     1       3.039  -0.431  -0.139  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.754  -0.927   0.928  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.134  -0.721   1.023  1.00  0.00           C  
HETATM   16  O1  UNL     1       5.810  -1.240   2.117  1.00  0.00           O  
HETATM   17  C14 UNL     1       7.204  -1.078   2.289  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.738  -0.009   0.014  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.049   0.506  -1.077  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.660   1.219  -2.083  1.00  0.00           C  
HETATM   21  C18 UNL     1       7.123   1.443  -1.999  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.929   1.711  -3.148  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.567   1.471  -3.180  1.00  0.00           C  
HETATM   24  N3  UNL     1       3.008   0.781  -2.195  1.00  0.00           N  
HETATM   25  C21 UNL     1       3.667   0.281  -1.140  1.00  0.00           C  
HETATM   26  H1  UNL     1      -7.833  -1.931  -1.274  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.961  -0.622  -2.132  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.069  -2.061  -1.406  1.00  0.00           H  
HETATM   29  H4  UNL     1      -7.146  -1.352   0.834  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.513   0.231   0.055  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.971  -0.249   2.385  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.365   0.429   2.064  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.704   1.945   0.849  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.230   2.531   1.638  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.602   1.973   2.628  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.821  -0.106  -1.573  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.360   1.485  -0.842  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.894   1.397  -1.079  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.321   1.404   0.631  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.658  -1.079  -1.073  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.143  -1.090   0.699  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.274   0.375   1.215  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.804   0.389  -0.569  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.010  -2.061   1.289  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.597  -2.078  -0.512  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.050  -0.918   1.794  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.344  -2.411   0.848  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.087  -0.288  -1.051  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.280  -1.486   1.721  1.00  0.00           H  
HETATM   50  H25 UNL     1       7.446  -0.116   2.777  1.00  0.00           H  
HETATM   51  H26 UNL     1       7.760  -1.135   1.318  1.00  0.00           H  
HETATM   52  H27 UNL     1       7.625  -1.902   2.933  1.00  0.00           H  
HETATM   53  H28 UNL     1       6.806   0.159   0.073  1.00  0.00           H  
HETATM   54  H29 UNL     1       7.384   1.812  -0.968  1.00  0.00           H  
HETATM   55  H30 UNL     1       7.494   2.128  -2.769  1.00  0.00           H  
HETATM   56  H31 UNL     1       7.596   0.430  -2.163  1.00  0.00           H  
HETATM   57  H32 UNL     1       5.415   2.279  -3.952  1.00  0.00           H  
HETATM   58  H33 UNL     1       3.034   1.874  -4.031  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    6
CONECT    4    5   31   32
CONECT    5   33   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48
CONECT   13   14   14   25
CONECT   14   15   49
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   50   51   52
CONECT   18   19   53
CONECT   19   20   20   25
CONECT   20   21   22
CONECT   21   54   55   56
CONECT   22   23   23   57
CONECT   23   24   58
CONECT   24   25   25
END

HMDB0258315
     RDKit          3D
Sitamaquine
 58 59  0  0  0  0  0  0  0  0999 V2000
   -6.9046   -1.3112   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197   -0.6264    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550   -0.2489    0.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875    0.4064    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    1.7476    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    0.5221   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    0.8110   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.5024   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.1947    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -1.5268    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.3862    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -0.6516   -0.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.4309   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.9267    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -0.7207    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -1.2405    2.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041   -1.0783    2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381   -0.0087    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.5064   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    1.2186   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    1.4435   -1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286    1.7107   -3.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    1.4707   -3.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    0.7808   -2.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    0.2812   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8329   -1.9305   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -0.6220   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0693   -2.0607   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460   -1.3523    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125    0.2309    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706   -0.2489    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651    0.4290    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    1.9451    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304    2.5307    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6019    1.9734    2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -0.1062   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602    1.4852   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    1.3966   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    1.4035    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.0789   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -1.0905    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    0.3749    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    0.3889   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -2.0614    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -2.0779   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -0.9183    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -2.4107    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.2880   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -1.4862    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -0.1163    2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596   -1.1348    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247   -1.9018    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061    0.1593    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    1.8123   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944    2.1275   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    0.4304   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    2.2791   -3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    1.8736   -4.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 13  1  0
 25 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
WR-6026SItamaquine	ChEMBL
8-Aminoquinoline	MeSH
8-(6-diethylaminohexylamino)-6-Methoxy-4-methylquinoline dihydrochloride	MeSH
8-((6-(diethylamino)Hexyl)amino)-6-methoxy-4-methylquinoline	MeSH
N,N-Diethyl-n'-(6-methoxy-4-methyl-8-quinolinyl)-1,6- hexanediamine	MeSH
8-Quinolinamine	MeSH

Chemical Formula

C₂₁H₃₃N₃O

Average Molecular Weight

343.5062

Monoisotopic Molecular Weight

343.262362693

IUPAC Name

N-[6-(diethylamino)hexyl]-6-methoxy-4-methylquinolin-8-amine

Traditional Name

N-[6-(diethylamino)hexyl]-6-methoxy-4-methylquinolin-8-amine

CAS Registry Number

Not Available

SMILES

CCN(CC)CCCCCCNC1=CC(OC)=CC2=C(C)C=CN=C12

InChI Identifier

InChI=1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3

InChI Key

RVAKDGYPIVSYEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Methoxyaniline
Anisole
Alkyl aryl ether
Methylpyridine
Secondary aliphatic/aromatic amine
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Secondary amine
Azacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.11	ALOGPS
logP	4.16	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	17.89	ChemAxon
pKa (Strongest Basic)	10.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.39 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	107.91 m³·mol⁻¹	ChemAxon
Polarizability	42.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	218.513	30932474
DeepCCS	[M+Na]+	194.204	30932474
AllCCS	[M+H]+	187.4	32859911
AllCCS	[M+H-H2O]+	184.7	32859911
AllCCS	[M+NH4]+	189.8	32859911
AllCCS	[M+Na]+	190.6	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	190.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sitamaquine	CCN(CC)CCCCCCNC1=CC(OC)=CC2=C(C)C=CN=C12	3792.5	Standard polar	33892256
Sitamaquine	CCN(CC)CCCCCCNC1=CC(OC)=CC2=C(C)C=CN=C12	2800.4	Standard non polar	33892256
Sitamaquine	CCN(CC)CCCCCCNC1=CC(OC)=CC2=C(C)C=CN=C12	2954.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sitamaquine,1TMS,isomer #1	CCN(CC)CCCCCCN(C1=CC(OC)=CC2=C(C)C=CN=C12)[Si](C)(C)C	2701.4	Semi standard non polar	33892256
Sitamaquine,1TMS,isomer #1	CCN(CC)CCCCCCN(C1=CC(OC)=CC2=C(C)C=CN=C12)[Si](C)(C)C	2882.6	Standard non polar	33892256
Sitamaquine,1TMS,isomer #1	CCN(CC)CCCCCCN(C1=CC(OC)=CC2=C(C)C=CN=C12)[Si](C)(C)C	3404.4	Standard polar	33892256
Sitamaquine,1TBDMS,isomer #1	CCN(CC)CCCCCCN(C1=CC(OC)=CC2=C(C)C=CN=C12)[Si](C)(C)C(C)(C)C	2900.9	Semi standard non polar	33892256
Sitamaquine,1TBDMS,isomer #1	CCN(CC)CCCCCCN(C1=CC(OC)=CC2=C(C)C=CN=C12)[Si](C)(C)C(C)(C)C	3063.9	Standard non polar	33892256
Sitamaquine,1TBDMS,isomer #1	CCN(CC)CCCCCCN(C1=CC(OC)=CC2=C(C)C=CN=C12)[Si](C)(C)C(C)(C)C	3486.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sitamaquine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-9332000000-d4b7abf06aabfb93e3af	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sitamaquine 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 - Sitamaquine 10V, Positive-QTOF	splash10-0006-0209000000-f6f26f848cfb52bda548	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitamaquine 20V, Positive-QTOF	splash10-0a4l-2913000000-e11d36ba57b5e63d0449	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitamaquine 40V, Positive-QTOF	splash10-0ab9-9510000000-34150b5b8adb28722040	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitamaquine 10V, Negative-QTOF	splash10-0006-0109000000-d3e4f509d3671ddae7a9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitamaquine 20V, Negative-QTOF	splash10-0006-0609000000-520de2c3e6cac8b564fe	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sitamaquine 40V, Negative-QTOF	splash10-00di-3900000000-6850e5b7e350d6e32518	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB04909

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

38806

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sitamaquine (HMDB0258315)

MOL for HMDB0258315 (Sitamaquine)

3D MOL for HMDB0258315 (Sitamaquine)

3D SDF for HMDB0258315 (Sitamaquine)

3D-SDF for HMDB0258315 (Sitamaquine)

PDB for HMDB0258315 (Sitamaquine)

3D PDB for HMDB0258315 (Sitamaquine)

SMILES for HMDB0258315 (Sitamaquine)

INCHI for HMDB0258315 (Sitamaquine)

Structure for HMDB0258315 (Sitamaquine)

3D Structure for HMDB0258315 (Sitamaquine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra