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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:52:54 UTC

Update Date

2021-09-26 23:13:20 UTC

HMDB ID

HMDB0257161

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Resiquimod

Description

Resiquimod, also known as R 848, belongs to the class of organic compounds known as imidazoquinolines. These are aromatic heterocyclic compounds containing an imidazole ring fused to a quinoline ring system. In some configurations, the imidazole ring shares a nitrogen atom with the quinoline moiety. Based on a literature review a significant number of articles have been published on Resiquimod. This compound has been identified in human blood as reported by (PMID: 31557052 ). Resiquimod is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Resiquimod 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

HMDB0257161
     RDKit          3D
Resiquimod
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.9514   -2.1105    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -1.2833    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -0.0907   -0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    0.7722    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    0.0697   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.8078   -1.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -1.2700   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -2.1788   -2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -2.7245   -3.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -2.4693   -2.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -1.8792   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -2.2036   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -1.6119   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -0.6967    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.3655    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.9480   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -0.6397   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    0.1960    0.2855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.0626    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    2.4636    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    2.7374    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    3.3040    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    3.0895    2.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   -1.6861    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240   -2.0413   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -3.1597    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994   -1.0346    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -1.8099    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.0679    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    1.6010   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -2.4971   -3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -3.1688   -2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -2.9237   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727   -1.8496   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.2288    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    0.3441    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    0.6029    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    1.1871    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    3.8042   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    2.1379   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    2.6922    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    3.1455    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    4.3890    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    3.0374   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    3.9749    2.1639 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
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 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 18  5  1  0
 17  7  2  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
M  END


  Mrv0541 05041410462D          

 23 25  0  0  0  0            999 V2000
   -3.3796    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    0.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    3.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    2.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -1.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23  4  1  0  0  0  0
 23  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257161

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCC1=NC2=C(N1CC(C)(C)O)C1=CC=CC=C1NC2=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)

> <INCHI_KEY>
BXNMTOQRYBFHNZ-UHFFFAOYSA-N

> <FORMULA>
C17H22N4O2

> <MOLECULAR_WEIGHT>
314.3822

> <EXACT_MASS>
314.174275968

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.947724539805826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(ethoxymethyl)-4-imino-1H,4H,5H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.475629996999999

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.927548030440228

> <JCHEM_PKA_STRONGEST_BASIC>
4.636267917057316

> <JCHEM_POLAR_SURFACE_AREA>
83.16000000000001

> <JCHEM_REFRACTIVITY>
101.49069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(ethoxymethyl)-4-imino-5H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257161
     RDKit          3D
Resiquimod
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.9514   -2.1105    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -1.2833    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -0.0907   -0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    0.7722    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    0.0697   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.8078   -1.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -1.2700   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -2.1788   -2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -2.7245   -3.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -2.4693   -2.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -1.8792   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -2.2036   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -1.6119   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -0.6967    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.3655    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.9480   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -0.6397   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    0.1960    0.2855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.0626    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    2.4636    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    2.7374    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    3.3040    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    3.0895    2.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   -1.6861    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240   -2.0413   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -3.1597    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994   -1.0346    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -1.8099    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.0679    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    1.6010   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -2.4971   -3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -3.1688   -2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -2.9237   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727   -1.8496   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.2288    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    0.3441    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    0.6029    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    1.1871    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    3.8042   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    2.1379   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    2.6922    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    3.1455    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    4.3890    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    3.0374   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    3.9749    2.1639 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 18  5  1  0
 17  7  2  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4    1   23                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9   13   23                                                       
CONECT   10   17   21                                                       
CONECT   11    7   12   15                                                  
CONECT   12    8   11   19                                                  
CONECT   13    9   20   21                                                  
CONECT   14   15   16   20                                                  
CONECT   15   11   14   21                                                  
CONECT   16   14   18   19                                                  
CONECT   17    2    3   10   22                                             
CONECT   18   16                                                            
CONECT   19   12   16                                                       
CONECT   20   13   14                                                       
CONECT   21   10   13   15                                                  
CONECT   22   17                                                            
CONECT   23    4    9                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0257161
HETATM    1  C1  UNL     1       4.951  -2.111   0.122  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.736  -1.283   0.540  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.801  -0.091  -0.134  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.715   0.772   0.173  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.457   0.070  -0.266  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.395  -0.808  -1.268  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.148  -1.270  -1.401  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.429  -2.179  -2.258  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.333  -2.724  -3.143  1.00  0.00           N  
HETATM   10  N3  UNL     1      -1.726  -2.469  -2.159  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.489  -1.879  -1.222  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.836  -2.204  -1.132  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.619  -1.612  -0.174  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.123  -0.697   0.717  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.765  -0.366   0.630  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.973  -0.948  -0.320  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.605  -0.640  -0.423  1.00  0.00           C  
HETATM   18  N4  UNL     1       0.203   0.196   0.285  1.00  0.00           N  
HETATM   19  C14 UNL     1      -0.090   1.063   1.369  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.478   2.464   1.096  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.665   2.737   0.255  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.722   3.304   0.630  1.00  0.00           C  
HETATM   23  O2  UNL     1      -0.799   3.090   2.355  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.859  -1.686   0.565  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.024  -2.041  -0.988  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.778  -3.160   0.389  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.799  -1.035   1.636  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.813  -1.810   0.287  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.732   1.068   1.211  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.856   1.601  -0.571  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.342  -2.497  -3.218  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.192  -3.169  -2.812  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.259  -2.924  -1.821  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.673  -1.850  -0.084  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.725  -0.229   1.469  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.400   0.344   1.318  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.727   0.603   2.126  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.951   1.187   1.935  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.584   3.804  -0.094  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.723   2.138  -0.674  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.581   2.692   0.859  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.576   3.145   1.308  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.480   4.389   0.699  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.006   3.037  -0.403  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.217   3.975   2.164  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4
CONECT    4    5   29   30
CONECT    5    6    6   18
CONECT    6    7
CONECT    7    8   17   17
CONECT    8    9    9   10
CONECT    9   31
CONECT   10   11   32
CONECT   11   12   12   16
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17
CONECT   17   18
CONECT   18   19
CONECT   19   20   37   38
CONECT   20   21   22   23
CONECT   21   39   40   41
CONECT   22   42   43   44
CONECT   23   45
END

HMDB0257161
     RDKit          3D
Resiquimod
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.9514   -2.1105    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -1.2833    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -0.0907   -0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    0.7722    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    0.0697   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.8078   -1.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -1.2700   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -2.1788   -2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -2.7245   -3.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -2.4693   -2.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -1.8792   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -2.2036   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -1.6119   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -0.6967    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.3655    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.9480   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -0.6397   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    0.1960    0.2855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.0626    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776    2.4636    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    2.7374    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    3.3040    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    3.0895    2.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586   -1.6861    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240   -2.0413   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -3.1597    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994   -1.0346    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -1.8099    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.0679    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    1.6010   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -2.4971   -3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -3.1688   -2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -2.9237   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727   -1.8496   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -0.2288    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    0.3441    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273    0.6029    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    1.1871    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    3.8042   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    2.1379   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    2.6922    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    3.1455    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    4.3890    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    3.0374   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    3.9749    2.1639 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 18  5  1  0
 17  7  2  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
R 848	ChEBI
R-848	ChEBI
R848 Compound	MeSH

Chemical Formula

C₁₇H₂₂N₄O₂

Average Molecular Weight

314.3822

Monoisotopic Molecular Weight

314.174275968

IUPAC Name

1-[2-(ethoxymethyl)-4-imino-1H,4H,5H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol

Traditional Name

1-[2-(ethoxymethyl)-4-imino-5H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol

CAS Registry Number

Not Available

SMILES

CCOCC1=NC2=C(N1CC(C)(C)O)C1=CC=CC=C1NC2=N

InChI Identifier

InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)

InChI Key

BXNMTOQRYBFHNZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazoquinolines. These are aromatic heterocyclic compounds containing an imidazole ring fused to a quinoline ring system. In some configurations, the imidazole ring shares a nitrogen atom with the quinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Imidazoquinolines

Direct Parent

Imidazoquinolines

Alternative Parents

Substituents

Imidazoquinoline
Aminoquinoline
Imidazopyridine
Imidazo-[4,5-c]pyridine
Aminopyridine
Imidolactam
Benzenoid
Pyridine
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Tertiary alcohol
Dialkyl ether
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

imidazoquinoline (CHEBI:36706 )

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	1.55	ALOGPS
logP	1.48	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.93	ChemAxon
pKa (Strongest Basic)	4.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.49 m³·mol⁻¹	ChemAxon
Polarizability	34.95 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.57	30932474
DeepCCS	[M-H]-	173.212	30932474
DeepCCS	[M-2H]-	206.724	30932474
DeepCCS	[M+Na]+	181.951	30932474
AllCCS	[M+H]+	172.7	32859911
AllCCS	[M+H-H2O]+	169.5	32859911
AllCCS	[M+NH4]+	175.7	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	180.0	32859911
AllCCS	[M+Na-2H]-	179.9	32859911
AllCCS	[M+HCOO]-	179.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Resiquimod	CCOCC1=NC2=C(N1CC(C)(C)O)C1=CC=CC=C1NC2=N	3730.1	Standard polar	33892256
Resiquimod	CCOCC1=NC2=C(N1CC(C)(C)O)C1=CC=CC=C1NC2=N	2667.6	Standard non polar	33892256
Resiquimod	CCOCC1=NC2=C(N1CC(C)(C)O)C1=CC=CC=C1NC2=N	2919.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Resiquimod,2TMS,isomer #1	CCOCC1=NC2=C(C3=CC=CC=C3[NH]C2=N[Si](C)(C)C)N1CC(C)(C)O[Si](C)(C)C	2652.3	Semi standard non polar	33892256
Resiquimod,2TMS,isomer #1	CCOCC1=NC2=C(C3=CC=CC=C3[NH]C2=N[Si](C)(C)C)N1CC(C)(C)O[Si](C)(C)C	2779.5	Standard non polar	33892256
Resiquimod,2TMS,isomer #1	CCOCC1=NC2=C(C3=CC=CC=C3[NH]C2=N[Si](C)(C)C)N1CC(C)(C)O[Si](C)(C)C	3485.7	Standard polar	33892256
Resiquimod,2TMS,isomer #2	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C)C2=N)N1CC(C)(C)O[Si](C)(C)C	2788.8	Semi standard non polar	33892256
Resiquimod,2TMS,isomer #2	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C)C2=N)N1CC(C)(C)O[Si](C)(C)C	2742.0	Standard non polar	33892256
Resiquimod,2TMS,isomer #2	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C)C2=N)N1CC(C)(C)O[Si](C)(C)C	3422.9	Standard polar	33892256
Resiquimod,2TMS,isomer #3	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C)C2=N[Si](C)(C)C)N1CC(C)(C)O	2769.4	Semi standard non polar	33892256
Resiquimod,2TMS,isomer #3	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C)C2=N[Si](C)(C)C)N1CC(C)(C)O	2790.0	Standard non polar	33892256
Resiquimod,2TMS,isomer #3	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C)C2=N[Si](C)(C)C)N1CC(C)(C)O	3394.0	Standard polar	33892256
Resiquimod,3TMS,isomer #1	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C)C2=N[Si](C)(C)C)N1CC(C)(C)O[Si](C)(C)C	2774.7	Semi standard non polar	33892256
Resiquimod,3TMS,isomer #1	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C)C2=N[Si](C)(C)C)N1CC(C)(C)O[Si](C)(C)C	2798.0	Standard non polar	33892256
Resiquimod,3TMS,isomer #1	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C)C2=N[Si](C)(C)C)N1CC(C)(C)O[Si](C)(C)C	3166.8	Standard polar	33892256
Resiquimod,2TBDMS,isomer #1	CCOCC1=NC2=C(C3=CC=CC=C3[NH]C2=N[Si](C)(C)C(C)(C)C)N1CC(C)(C)O[Si](C)(C)C(C)(C)C	3036.6	Semi standard non polar	33892256
Resiquimod,2TBDMS,isomer #1	CCOCC1=NC2=C(C3=CC=CC=C3[NH]C2=N[Si](C)(C)C(C)(C)C)N1CC(C)(C)O[Si](C)(C)C(C)(C)C	3153.7	Standard non polar	33892256
Resiquimod,2TBDMS,isomer #1	CCOCC1=NC2=C(C3=CC=CC=C3[NH]C2=N[Si](C)(C)C(C)(C)C)N1CC(C)(C)O[Si](C)(C)C(C)(C)C	3565.0	Standard polar	33892256
Resiquimod,2TBDMS,isomer #2	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=N)N1CC(C)(C)O[Si](C)(C)C(C)(C)C	3115.5	Semi standard non polar	33892256
Resiquimod,2TBDMS,isomer #2	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=N)N1CC(C)(C)O[Si](C)(C)C(C)(C)C	3122.6	Standard non polar	33892256
Resiquimod,2TBDMS,isomer #2	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=N)N1CC(C)(C)O[Si](C)(C)C(C)(C)C	3483.6	Standard polar	33892256
Resiquimod,2TBDMS,isomer #3	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)N1CC(C)(C)O	3076.3	Semi standard non polar	33892256
Resiquimod,2TBDMS,isomer #3	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)N1CC(C)(C)O	3145.5	Standard non polar	33892256
Resiquimod,2TBDMS,isomer #3	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)N1CC(C)(C)O	3509.2	Standard polar	33892256
Resiquimod,3TBDMS,isomer #1	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)N1CC(C)(C)O[Si](C)(C)C(C)(C)C	3267.9	Semi standard non polar	33892256
Resiquimod,3TBDMS,isomer #1	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)N1CC(C)(C)O[Si](C)(C)C(C)(C)C	3324.0	Standard non polar	33892256
Resiquimod,3TBDMS,isomer #1	CCOCC1=NC2=C(C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C)N1CC(C)(C)O[Si](C)(C)C(C)(C)C	3389.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Resiquimod GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7190000000-59824670b0b9164d06fd	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resiquimod GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resiquimod GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resiquimod GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resiquimod GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resiquimod GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resiquimod GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resiquimod GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	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 - Resiquimod 10V, Positive-QTOF	splash10-014j-0097000000-e32f486a9b02b2b572fb	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resiquimod 20V, Positive-QTOF	splash10-00kb-1091000000-188eb8415720ca5a6ade	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resiquimod 40V, Positive-QTOF	splash10-03di-1190000000-bb39dae027afa9f57432	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resiquimod 10V, Negative-QTOF	splash10-03di-2069000000-e62ca71d2bcdb8e49d10	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resiquimod 20V, Negative-QTOF	splash10-01ot-4093000000-70249738832fdae359f8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resiquimod 40V, Negative-QTOF	splash10-0904-8290000000-1658738428e47839ed02	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

DB06530

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

140330

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Resiquimod

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

36706

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 Resiquimod (HMDB0257161)

MOL for HMDB0257161 (Resiquimod)

3D MOL for HMDB0257161 (Resiquimod)

3D SDF for HMDB0257161 (Resiquimod)

3D-SDF for HMDB0257161 (Resiquimod)

PDB for HMDB0257161 (Resiquimod)

3D PDB for HMDB0257161 (Resiquimod)

SMILES for HMDB0257161 (Resiquimod)

INCHI for HMDB0257161 (Resiquimod)

Structure for HMDB0257161 (Resiquimod)

3D Structure for HMDB0257161 (Resiquimod)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra