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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:58:22 UTC

Update Date

2021-09-26 23:01:11 UTC

HMDB ID

HMDB0250002

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate

Description

Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl n-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 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


  Mrv1652309112108582D          

 28 30  0  0  0  0            999 V2000
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0250002
     RDKit          3D
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]car...
 48 50  0  0  0  0  0  0  0  0999 V2000
    9.2506    1.7997    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    0.6645    0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140    0.4846    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    1.3637    0.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125   -0.6804   -0.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -0.9641   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.2186   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.8441   -0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.5313   -0.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -1.3237   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -1.0254   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    0.1945   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    0.3218   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -0.6236   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -0.4949   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -1.4439   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -2.6327   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    0.6308   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    0.7577   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1271    0.2239    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    1.6068    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    2.7095    1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    3.7863    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    1.4399    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.5086   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -2.8303   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -1.9767   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -2.0690   -1.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    2.5474    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602    2.2932    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7393    1.4650    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107   -1.4095   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.7325    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    1.0386   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.2072    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.4959   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -3.0231   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -3.4477   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299   -2.4319   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442    0.9779    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403   -0.6135    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1298   -0.1573    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    3.9669    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801    3.5456    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558    4.6899    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    2.2186    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -3.1771   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -3.7433   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  6  1  0
 27  8  1  0
 24 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  7 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END


  Mrv1652309112108582D          

 28 30  0  0  0  0            999 V2000
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250002

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)NC1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N4O6/c1-24-12-7-11(8-13(25-2)17(12)26-3)10-28-16-6-5-15-19-14(9-22(15)21-16)20-18(23)27-4/h5-9H,10H2,1-4H3,(H,20,23)

> <INCHI_KEY>
UMSHZWFCVXIDEO-UHFFFAOYSA-N

> <FORMULA>
C18H20N4O6

> <MOLECULAR_WEIGHT>
388.38

> <EXACT_MASS>
388.13828438

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.41789329979878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl}carbamate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.7926772389999988

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.607048032865976

> <JCHEM_PKA_STRONGEST_BASIC>
2.5047800015691695

> <JCHEM_POLAR_SURFACE_AREA>
105.44000000000001

> <JCHEM_REFRACTIVITY>
111.35260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl}carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250002
     RDKit          3D
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]car...
 48 50  0  0  0  0  0  0  0  0999 V2000
    9.2506    1.7997    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    0.6645    0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140    0.4846    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    1.3637    0.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125   -0.6804   -0.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -0.9641   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.2186   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.8441   -0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.5313   -0.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -1.3237   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -1.0254   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    0.1945   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    0.3218   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -0.6236   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -0.4949   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -1.4439   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -2.6327   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    0.6308   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    0.7577   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1271    0.2239    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    1.6068    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    2.7095    1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    3.7863    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    1.4399    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.5086   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -2.8303   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -1.9767   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -2.0690   -1.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    2.5474    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602    2.2932    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7393    1.4650    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107   -1.4095   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.7325    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    1.0386   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.2072    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.4959   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -3.0231   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -3.4477   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299   -2.4319   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442    0.9779    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403   -0.6135    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1298   -0.1573    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    3.9669    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801    3.5456    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558    4.6899    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    2.2186    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -3.1771   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -3.7433   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  6  1  0
 27  8  1  0
 24 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  7 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.533  -3.317   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.199  -2.547   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.199  -1.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.533   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.533  -0.237   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.866  -1.007   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.200  -0.237   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.866   2.073   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.200   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       1.197   2.073   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.713   2.843   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.713   0.175   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.023   1.509   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.793   0.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   15                                                       
CONECT   24   19   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0250002
HETATM    1  C1  UNL     1       9.251   1.800   1.159  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.677   0.665   0.537  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.314   0.485   0.388  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.565   1.364   0.823  1.00  0.00           O  
HETATM    5  N1  UNL     1       6.813  -0.680  -0.247  1.00  0.00           N  
HETATM    6  C3  UNL     1       5.445  -0.964  -0.451  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.351  -0.219  -0.100  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.204  -0.844  -0.475  1.00  0.00           N  
HETATM    9  N3  UNL     1       1.926  -0.531  -0.360  1.00  0.00           N  
HETATM   10  C5  UNL     1       0.940  -1.324  -0.817  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.409  -1.025  -0.712  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.814   0.194  -0.084  1.00  0.00           C  
HETATM   13  C7  UNL     1      -2.293   0.322  -0.074  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.143  -0.624  -0.606  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.518  -0.495  -0.592  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.342  -1.444  -1.125  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.955  -2.633  -1.737  1.00  0.00           C  
HETATM   18  C11 UNL     1      -5.067   0.631  -0.019  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.439   0.758  -0.006  1.00  0.00           O  
HETATM   20  C12 UNL     1      -7.127   0.224   1.125  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.248   1.607   0.527  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.860   2.709   1.085  1.00  0.00           O  
HETATM   23  C14 UNL     1      -4.204   3.786   1.679  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.868   1.440   0.493  1.00  0.00           C  
HETATM   25  C16 UNL     1       1.287  -2.509  -1.429  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.634  -2.830  -1.546  1.00  0.00           C  
HETATM   27  C18 UNL     1       3.601  -1.977  -1.058  1.00  0.00           C  
HETATM   28  N4  UNL     1       4.944  -2.069  -1.054  1.00  0.00           N  
HETATM   29  H1  UNL     1       8.492   2.547   1.445  1.00  0.00           H  
HETATM   30  H2  UNL     1       9.960   2.293   0.459  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.739   1.465   2.097  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.511  -1.409  -0.605  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.401   0.733   0.405  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.322   1.039  -0.621  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.383   0.207   0.950  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.667  -1.496  -1.048  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.978  -3.023  -1.378  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.692  -3.448  -1.651  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.830  -2.432  -2.830  1.00  0.00           H  
HETATM   40  H12 UNL     1      -7.244   0.978   1.932  1.00  0.00           H  
HETATM   41  H13 UNL     1      -6.540  -0.613   1.553  1.00  0.00           H  
HETATM   42  H14 UNL     1      -8.130  -0.157   0.841  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.257   3.967   1.161  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.080   3.546   2.764  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.856   4.690   1.539  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.231   2.219   0.929  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.511  -3.177  -1.812  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.934  -3.743  -2.017  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   32
CONECT    6    7    7   28
CONECT    7    8   33
CONECT    8    9   27
CONECT    9   10   10
CONECT   10   11   25
CONECT   11   12
CONECT   12   13   34   35
CONECT   13   14   14   24
CONECT   14   15   36
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   37   38   39
CONECT   18   19   21
CONECT   19   20
CONECT   20   40   41   42
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   43   44   45
CONECT   24   46
CONECT   25   26   26   47
CONECT   26   27   48
CONECT   27   28   28
END

HMDB0250002
     RDKit          3D
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]car...
 48 50  0  0  0  0  0  0  0  0999 V2000
    9.2506    1.7997    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    0.6645    0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3140    0.4846    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    1.3637    0.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125   -0.6804   -0.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -0.9641   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -0.2186   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.8441   -0.4749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.5313   -0.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -1.3237   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -1.0254   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    0.1945   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    0.3218   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -0.6236   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -0.4949   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424   -1.4439   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -2.6327   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    0.6308   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    0.7577   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1271    0.2239    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    1.6068    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    2.7095    1.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    3.7863    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    1.4399    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.5086   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -2.8303   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -1.9767   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -2.0690   -1.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    2.5474    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602    2.2932    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7393    1.4650    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107   -1.4095   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.7325    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    1.0386   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.2072    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.4959   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -3.0231   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -3.4477   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299   -2.4319   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442    0.9779    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403   -0.6135    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1298   -0.1573    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    3.9669    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801    3.5456    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558    4.6899    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    2.2186    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -3.1771   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -3.7433   -2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 10 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  6  1  0
 27  8  1  0
 24 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  7 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamic acid	Generator
N-{6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl}methoxycarboximidate	HMDB
Methyl 6-(3,4,5-trimethoxybenzyloxy)imidazo(1,2-b)pyridazin-2-ylcarbamate	HMDB

Chemical Formula

C₁₈H₂₀N₄O₆

Average Molecular Weight

388.38

Monoisotopic Molecular Weight

388.13828438

IUPAC Name

methyl N-{6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl}carbamate

Traditional Name

methyl N-{6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl}carbamate

CAS Registry Number

Not Available

SMILES

COC(=O)NC1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1

InChI Identifier

InChI=1S/C18H20N4O6/c1-24-12-7-11(8-13(25-2)17(12)26-3)10-28-16-6-5-15-19-14(9-22(15)21-16)20-18(23)27-4/h5-9H,10H2,1-4H3,(H,20,23)

InChI Key

UMSHZWFCVXIDEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
N-substituted imidazole
Imidolactam
Pyridazine
Azole
Heteroaromatic compound
Imidazole
Carbamic acid ester
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.72	ALOGPS
logP	2.79	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.35 m³·mol⁻¹	ChemAxon
Polarizability	40.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.549	30932474
DeepCCS	[M-H]-	182.191	30932474
DeepCCS	[M-2H]-	216.478	30932474
DeepCCS	[M+Na]+	191.706	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.3239 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2297.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	174.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	106.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	409.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	565.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1065.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	449.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1160.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	339.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	411.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	222.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	253.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate	COC(=O)NC1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1	4220.1	Standard polar	33892256
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate	COC(=O)NC1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1	3156.6	Standard non polar	33892256
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate	COC(=O)NC1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1	3549.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate,1TMS,isomer #1	COC(=O)N(C1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1)[Si](C)(C)C	3161.7	Semi standard non polar	33892256
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate,1TMS,isomer #1	COC(=O)N(C1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1)[Si](C)(C)C	3409.7	Standard non polar	33892256
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate,1TMS,isomer #1	COC(=O)N(C1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1)[Si](C)(C)C	4945.1	Standard polar	33892256
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate,1TBDMS,isomer #1	COC(=O)N(C1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1)[Si](C)(C)C(C)(C)C	3381.2	Semi standard non polar	33892256
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate,1TBDMS,isomer #1	COC(=O)N(C1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1)[Si](C)(C)C(C)(C)C	3577.7	Standard non polar	33892256
Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate,1TBDMS,isomer #1	COC(=O)N(C1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1)[Si](C)(C)C(C)(C)C	4838.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0905000000-055c1d2f0294c02cc950	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 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 - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 10V, Positive-QTOF	splash10-000i-0209000000-713821313e276785beba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 20V, Positive-QTOF	splash10-053i-0309000000-03998404f33dadfae255	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 40V, Positive-QTOF	splash10-00b9-0964000000-2af92bf80ef6bcab2f6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 10V, Negative-QTOF	splash10-004r-0309000000-48d9381a02b088d53c6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 20V, Negative-QTOF	splash10-004i-1209000000-5a85678432f866926f21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 40V, Negative-QTOF	splash10-004i-0903000000-67a81152de5b5a38fca8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5293313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918099

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 Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate (HMDB0250002)

MOL for HMDB0250002 (Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate)

3D MOL for HMDB0250002 (Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate)

3D SDF for HMDB0250002 (Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate)

3D-SDF for HMDB0250002 (Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate)

PDB for HMDB0250002 (Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate)

3D PDB for HMDB0250002 (Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate)

SMILES for HMDB0250002 (Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate)

INCHI for HMDB0250002 (Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate)

Structure for HMDB0250002 (Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate)

3D Structure for HMDB0250002 (Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra