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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:47:11 UTC

Update Date

2021-09-26 23:06:32 UTC

HMDB ID

HMDB0253369

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Icotinib

Description

Icotinib belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Icotinib is a strong basic compound (based on its pKa). Icotinib is approved for use as first-line monotherapy in patients with non-small-cell lung cancer with somatic EGFR mutations. Currently, it is solely approved and marketed in China. The phase IV ISAFE trial evaluated 5,549 patients and showed icotinib to have an overall response rate of 30% and an adverse event rate of 31.5%. The following trial was submitted in January, 2014 and was to begin recruitment in August, 2014. This compound has been identified in human blood as reported by (PMID: 31557052 ). Icotinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Icotinib 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

  Mrv1652310201622432D          

 29 32  0  0  0  0            999 V2000
    0.5230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 29  1  0  0  0  0
M  END

HMDB0253369
     RDKit          3D
Icotinib
 50 53  0  0  0  0  0  0  0  0999 V2000
    7.3942    3.9475    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    2.8657    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    1.5546    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    0.5215   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836   -0.7330   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961   -0.9369   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.0681   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -0.1143   -0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.1557   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -2.1014   -1.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -3.0876   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -3.1750   -2.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -2.2660   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -2.3747   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.5089   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -0.4594    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -0.3657    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.2340   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    0.5104    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.3500    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    1.5294    2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    1.9655    1.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463    1.8542    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    1.7743   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9774    0.5532   -0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    0.0523   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -1.2453   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -1.7569   -0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.3261    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    4.8830    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3188    0.7312   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307   -1.5588   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -1.9466   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    0.6184    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -3.8334   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -3.2567   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.4535    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -0.6136    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.3147    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    2.3708    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    1.3069    3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553    1.0414    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    2.8068    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    2.6251   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869    1.8423   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423   -0.1979    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    0.7578   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -1.1955   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -1.9945   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    2.1252    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  2  0
 29  3  1  0
 18  9  1  0
 18 13  1  0
 28 15  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 29 50  1  0
M  END

  Mrv1652310201622432D          

 29 32  0  0  0  0            999 V2000
    0.5230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253369

> <DATABASE_NAME>
hmdb

> <SMILES>
C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)

> <INCHI_KEY>
QQLKULDARVNMAL-UHFFFAOYSA-N

> <FORMULA>
C22H21N3O4

> <MOLECULAR_WEIGHT>
391.427

> <EXACT_MASS>
391.153206168

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.07837581579879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.0294626429999996

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.143808147010805

> <JCHEM_PKA_STRONGEST_BASIC>
4.624278414231561

> <JCHEM_POLAR_SURFACE_AREA>
74.73000000000002

> <JCHEM_REFRACTIVITY>
105.81689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253369
     RDKit          3D
Icotinib
 50 53  0  0  0  0  0  0  0  0999 V2000
    7.3942    3.9475    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    2.8657    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    1.5546    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    0.5215   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836   -0.7330   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961   -0.9369   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.0681   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -0.1143   -0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.1557   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -2.1014   -1.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -3.0876   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -3.1750   -2.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -2.2660   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -2.3747   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.5089   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -0.4594    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -0.3657    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.2340   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    0.5104    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.3500    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    1.5294    2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    1.9655    1.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463    1.8542    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    1.7743   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9774    0.5532   -0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    0.0523   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -1.2453   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -1.7569   -0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.3261    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    4.8830    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3188    0.7312   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307   -1.5588   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -1.9466   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    0.6184    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -3.8334   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -3.2567   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.4535    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -0.6136    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.3147    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    2.3708    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    1.3069    3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553    1.0414    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    2.8068    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    2.6251   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869    1.8423   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423   -0.1979    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    0.7578   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -1.1955   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -1.9945   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    2.1252    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  2  0
 29  3  1  0
 18  9  1  0
 18 13  1  0
 28 15  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       0.976  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   3.286   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.311   2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   0.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977   0.206   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.645   0.206   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.645  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.978  -2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.312  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.646  -2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.646  -3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.312  -4.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.978  -3.644   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.645  -4.414   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.311  -3.644   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.311  -2.104   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      12.979  -4.414   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.749  -5.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.289  -5.747   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.059  -4.414   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.393  -3.644   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.393  -2.104   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.059  -1.334   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.289   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.749   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.979  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   10                                                       
CONECT   20   14   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   13                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0253369
HETATM    1  C1  UNL     1       7.394   3.948   0.776  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.935   2.866   0.512  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.393   1.555   0.189  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.249   0.522  -0.119  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.784  -0.733  -0.430  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.396  -0.937  -0.426  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.509   0.068  -0.125  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.106  -0.114  -0.136  1.00  0.00           N  
HETATM    9  C8  UNL     1       2.413  -1.156  -0.763  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.072  -2.101  -1.489  1.00  0.00           N  
HETATM   11  C9  UNL     1       2.467  -3.088  -2.114  1.00  0.00           C  
HETATM   12  N3  UNL     1       1.144  -3.175  -2.040  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.410  -2.266  -1.332  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.977  -2.375  -1.268  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.809  -1.509  -0.581  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.171  -0.459   0.091  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.233  -0.366   0.013  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.027  -1.234  -0.675  1.00  0.00           C  
HETATM   19  O1  UNL     1      -1.804   0.510   0.842  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.611   0.350   2.010  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.537   1.529   2.227  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.201   1.965   1.127  1.00  0.00           O  
HETATM   23  C18 UNL     1      -5.546   1.854   1.061  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.188   1.774  -0.275  1.00  0.00           C  
HETATM   25  O3  UNL     1      -5.977   0.553  -0.964  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.755   0.052  -0.547  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.309  -1.245  -1.095  1.00  0.00           C  
HETATM   28  O4  UNL     1      -3.131  -1.757  -0.630  1.00  0.00           O  
HETATM   29  C22 UNL     1       5.049   1.326   0.184  1.00  0.00           C  
HETATM   30  H1  UNL     1       7.803   4.883   1.000  1.00  0.00           H  
HETATM   31  H2  UNL     1       8.319   0.731  -0.109  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.431  -1.559  -0.675  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.097  -1.947  -0.663  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.573   0.618   0.383  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.014  -3.833  -2.689  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.334  -3.257  -1.829  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.765   0.454   0.512  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.153  -0.614   2.012  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.987   0.315   2.948  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.865   2.371   2.571  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.176   1.307   3.102  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.955   1.041   1.725  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.958   2.807   1.534  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.874   2.625  -0.910  1.00  0.00           H  
HETATM   45  H16 UNL     1      -7.287   1.842  -0.133  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.942  -0.198   0.534  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.931   0.758  -0.732  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.344  -1.196  -2.202  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.121  -1.995  -0.827  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.362   2.125   0.423  1.00  0.00           H  
CONECT    1    2    2    2   30
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   33
CONECT    7    8   29   29
CONECT    8    9   34
CONECT    9   10   10   18
CONECT   10   11
CONECT   11   12   12   35
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15   36
CONECT   15   16   16   28
CONECT   16   17   19
CONECT   17   18   18   37
CONECT   19   20
CONECT   20   21   38   39
CONECT   21   22   40   41
CONECT   22   23
CONECT   23   24   42   43
CONECT   24   25   44   45
CONECT   25   26
CONECT   26   27   46   47
CONECT   27   28   48   49
CONECT   29   50
END

HMDB0253369
     RDKit          3D
Icotinib
 50 53  0  0  0  0  0  0  0  0999 V2000
    7.3942    3.9475    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    2.8657    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    1.5546    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491    0.5215   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836   -0.7330   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961   -0.9369   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.0681   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -0.1143   -0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.1557   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -2.1014   -1.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -3.0876   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -3.1750   -2.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -2.2660   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -2.3747   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -1.5089   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -0.4594    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -0.3657    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.2340   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    0.5104    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.3500    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    1.5294    2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    1.9655    1.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463    1.8542    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1884    1.7743   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9774    0.5532   -0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    0.0523   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093   -1.2453   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -1.7569   -0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.3261    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    4.8830    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3188    0.7312   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307   -1.5588   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974   -1.9466   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    0.6184    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -3.8334   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -3.2567   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.4535    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529   -0.6136    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.3147    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    2.3708    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    1.3069    3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553    1.0414    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    2.8068    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    2.6251   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869    1.8423   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423   -0.1979    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    0.7578   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -1.1955   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -1.9945   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    2.1252    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  2  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7 29  2  0
 29  3  1  0
 18  9  1  0
 18 13  1  0
 28 15  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BPI-2009H	ChEMBL
4-((3-Ethynylphenyl)amino)-6,7-benzo-12-crown-4-quinazoline	MeSH

Chemical Formula

C₂₂H₂₁N₃O₄

Average Molecular Weight

391.427

Monoisotopic Molecular Weight

391.153206168

IUPAC Name

N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine

Traditional Name

N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine

CAS Registry Number

Not Available

SMILES

C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1

InChI Identifier

InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)

InChI Key

QQLKULDARVNMAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Aniline or substituted anilines
Alkyl aryl ether
Aminopyrimidine
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Dialkyl ether
Ether
Acetylide
Secondary amine
Oxacycle
Azacycle
Organonitrogen compound
Amine
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen 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 (HMDB: HMDB0253369)

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	2.88	ALOGPS
logP	3.03	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.14	ChemAxon
pKa (Strongest Basic)	4.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	105.82 m³·mol⁻¹	ChemAxon
Polarizability	42.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	224.566	30932474
DeepCCS	[M+Na]+	199.793	30932474
AllCCS	[M+H]+	193.5	32859911
AllCCS	[M+H-H2O]+	190.7	32859911
AllCCS	[M+NH4]+	196.1	32859911
AllCCS	[M+Na]+	196.8	32859911
AllCCS	[M-H]-	192.9	32859911
AllCCS	[M+Na-2H]-	192.6	32859911
AllCCS	[M+HCOO]-	192.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Icotinib	C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1	4913.1	Standard polar	33892256
Icotinib	C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1	3368.7	Standard non polar	33892256
Icotinib	C#CC1=CC=CC(NC2=NC=NC3=CC4=C(OCCOCCOCCO4)C=C23)=C1	3720.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Icotinib,1TMS,isomer #1	C#CC1=CC=CC(N(C2=NC=NC3=CC4=C(C=C23)OCCOCCOCCO4)[Si](C)(C)C)=C1	3495.8	Semi standard non polar	33892256
Icotinib,1TMS,isomer #1	C#CC1=CC=CC(N(C2=NC=NC3=CC4=C(C=C23)OCCOCCOCCO4)[Si](C)(C)C)=C1	3225.2	Standard non polar	33892256
Icotinib,1TMS,isomer #1	C#CC1=CC=CC(N(C2=NC=NC3=CC4=C(C=C23)OCCOCCOCCO4)[Si](C)(C)C)=C1	5170.9	Standard polar	33892256
Icotinib,1TBDMS,isomer #1	C#CC1=CC=CC(N(C2=NC=NC3=CC4=C(C=C23)OCCOCCOCCO4)[Si](C)(C)C(C)(C)C)=C1	3700.0	Semi standard non polar	33892256
Icotinib,1TBDMS,isomer #1	C#CC1=CC=CC(N(C2=NC=NC3=CC4=C(C=C23)OCCOCCOCCO4)[Si](C)(C)C(C)(C)C)=C1	3429.3	Standard non polar	33892256
Icotinib,1TBDMS,isomer #1	C#CC1=CC=CC(N(C2=NC=NC3=CC4=C(C=C23)OCCOCCOCCO4)[Si](C)(C)C(C)(C)C)=C1	5224.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Icotinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-029i-0296000000-91bcc78f973511977994	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Icotinib 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 - Icotinib 10V, Positive-QTOF	splash10-000x-1319000000-b7852e0d27d68d1e8625	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icotinib 20V, Positive-QTOF	splash10-01pp-1029000000-72202e24212d3888431d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icotinib 40V, Positive-QTOF	splash10-01vk-9480000000-ec18f935500546138b7a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icotinib 10V, Negative-QTOF	splash10-0006-0009000000-cd7c412b03e939edc63d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icotinib 20V, Negative-QTOF	splash10-0006-2129000000-df7742984b7ddc5aa621	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icotinib 40V, Negative-QTOF	splash10-00g1-6193000000-8b873d67972a297b9083	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icotinib 10V, Positive-QTOF	splash10-0006-0009000000-c406f51f24d1cf16240c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icotinib 20V, Positive-QTOF	splash10-0006-0009000000-c406f51f24d1cf16240c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icotinib 40V, Positive-QTOF	splash10-01bc-1797000000-dc418a8f79ec3e435ff5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icotinib 10V, Negative-QTOF	splash10-0006-0009000000-473c9abfcfb419a2363d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icotinib 20V, Negative-QTOF	splash10-0006-0009000000-bbc706598cfafa661b89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Icotinib 40V, Negative-QTOF	splash10-01b9-0975000000-72e4247bb4d45c6ecafb	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

DB11737

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Icotinib

METLIN ID

Not Available

PubChem Compound

22024915

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 Icotinib (HMDB0253369)

MOL for HMDB0253369 (Icotinib)

3D MOL for HMDB0253369 (Icotinib)

3D SDF for HMDB0253369 (Icotinib)

3D-SDF for HMDB0253369 (Icotinib)

PDB for HMDB0253369 (Icotinib)

3D PDB for HMDB0253369 (Icotinib)

SMILES for HMDB0253369 (Icotinib)

INCHI for HMDB0253369 (Icotinib)

Structure for HMDB0253369 (Icotinib)

3D Structure for HMDB0253369 (Icotinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra