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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:28:42 UTC

Update Date

2021-09-26 22:51:58 UTC

HMDB ID

HMDB0244312

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apabetalone

Description

Apabetalone belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Based on a literature review very few articles have been published on Apabetalone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Apabetalone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Apabetalone 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


  Mrv0541 05031420052D          

 27 29  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23  5  1  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25 14  1  0  0  0  0
 26  4  1  0  0  0  0
 26 16  1  0  0  0  0
 27  6  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0244312
     RDKit          3D
Apabetalone
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.3583    1.3180    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003    1.7120    0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    0.8008    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -0.4965    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -1.4113   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385   -2.7120   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903   -3.0828   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -1.0598   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -1.9601   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -3.1412   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.5517   -0.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -0.3029   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    0.0512   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -0.9301   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.7209   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -1.8452   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    0.5314   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    0.7333   -0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607    0.5249    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859    0.8373    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    0.6308    1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    1.5387   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    2.8843    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    1.2839    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    0.5896    0.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782    0.2218    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    1.1324    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5135    0.5497    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6195    0.8183   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0405    2.1610    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986   -0.7848    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510   -4.1627   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6124   -2.7942    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -2.5848   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -1.9133   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -2.5140   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -2.4943   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -1.4628   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658   -0.4824    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    1.2436    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    1.9078   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7126    0.1590   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    1.2907    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    2.9647    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    3.1228    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    3.6096   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.0711    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    1.5603    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    2.1588    0.6688 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  2  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  8  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END


  Mrv0541 05031420052D          

 27 29  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23  5  1  0  0  0  0
 24 20  2  0  0  0  0
 25  3  1  0  0  0  0
 25 14  1  0  0  0  0
 26  4  1  0  0  0  0
 26 16  1  0  0  0  0
 27  6  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244312

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(=O)N=C(N2)C2=CC(C)=C(OCCO)C(C)=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)

> <INCHI_KEY>
NETXMUIMUZJUTB-UHFFFAOYSA-N

> <FORMULA>
C20H22N2O5

> <MOLECULAR_WEIGHT>
370.3991

> <EXACT_MASS>
370.152871824

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.202335350458384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-1,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.008952710000001

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.102135628855873

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.631066049088918

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7116219455175639

> <JCHEM_POLAR_SURFACE_AREA>
89.38000000000001

> <JCHEM_REFRACTIVITY>
103.39129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-1H-quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244312
     RDKit          3D
Apabetalone
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.3583    1.3180    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003    1.7120    0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    0.8008    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -0.4965    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -1.4113   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385   -2.7120   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903   -3.0828   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -1.0598   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -1.9601   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -3.1412   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.5517   -0.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -0.3029   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    0.0512   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -0.9301   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.7209   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -1.8452   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    0.5314   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    0.7333   -0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607    0.5249    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859    0.8373    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    0.6308    1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    1.5387   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    2.8843    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    1.2839    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    0.5896    0.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782    0.2218    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    1.1324    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5135    0.5497    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6195    0.8183   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0405    2.1610    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986   -0.7848    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510   -4.1627   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6124   -2.7942    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -2.5848   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -1.9133   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -2.5140   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -2.4943   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -1.4628   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658   -0.4824    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    1.2436    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    1.9078   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7126    0.1590   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    1.2907    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    2.9647    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    3.1228    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    3.6096   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.0711    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    1.5603    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    2.1588    0.6688 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  2  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  8  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6   23                                                       
CONECT    6    5   27                                                       
CONECT    7   11   13                                                       
CONECT    8   12   13                                                       
CONECT    9   14   15                                                       
CONECT   10   14   16                                                       
CONECT   11    1    7   18                                                  
CONECT   12    2    8   18                                                  
CONECT   13    7    8   19                                                  
CONECT   14    9   10   25                                                  
CONECT   15    9   17   21                                                  
CONECT   16   10   17   26                                                  
CONECT   17   15   16   20                                                  
CONECT   18   11   12   27                                                  
CONECT   19   13   21   22                                                  
CONECT   20   17   22   24                                                  
CONECT   21   15   19                                                       
CONECT   22   19   20                                                       
CONECT   23    5                                                            
CONECT   24   20                                                            
CONECT   25    3   14                                                       
CONECT   26    4   16                                                       
CONECT   27    6   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0244312
HETATM    1  C1  UNL     1      -7.358   1.318   0.770  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.000   1.712   0.763  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.010   0.801   0.429  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.361  -0.496   0.103  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.397  -1.411  -0.230  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.738  -2.712  -0.558  1.00  0.00           O  
HETATM    7  C5  UNL     1      -6.090  -3.083  -0.546  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.066  -1.060  -0.246  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.102  -1.960  -0.575  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.425  -3.141  -0.872  1.00  0.00           O  
HETATM   11  N1  UNL     1      -0.825  -1.552  -0.571  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.426  -0.303  -0.261  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.007   0.051  -0.285  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.913  -0.930  -0.631  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.264  -0.721  -0.688  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.145  -1.845  -1.071  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.752   0.531  -0.385  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.124   0.733  -0.446  1.00  0.00           O  
HETATM   19  C14 UNL     1       5.961   0.525   0.676  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.386   0.837   0.254  1.00  0.00           C  
HETATM   21  O5  UNL     1       8.215   0.631   1.366  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.861   1.539  -0.033  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.384   2.884   0.292  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.484   1.284   0.013  1.00  0.00           C  
HETATM   25  N2  UNL     1      -1.376   0.590   0.064  1.00  0.00           N  
HETATM   26  C19 UNL     1      -2.678   0.222   0.073  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.671   1.132   0.407  1.00  0.00           C  
HETATM   28  H1  UNL     1      -7.513   0.550   1.567  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.620   0.818  -0.202  1.00  0.00           H  
HETATM   30  H3  UNL     1      -8.041   2.161   0.943  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.399  -0.785   0.111  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.251  -4.163  -0.678  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.612  -2.794   0.391  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.652  -2.585  -1.383  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.533  -1.913  -0.869  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.687  -2.514  -1.835  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.287  -2.494  -0.162  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.129  -1.463  -1.420  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.866  -0.482   1.095  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.646   1.244   1.470  1.00  0.00           H  
HETATM   41  H14 UNL     1       7.491   1.908  -0.011  1.00  0.00           H  
HETATM   42  H15 UNL     1       7.713   0.159  -0.535  1.00  0.00           H  
HETATM   43  H16 UNL     1       7.972   1.291   2.062  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.430   2.965   0.002  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.296   3.123   1.370  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.813   3.610  -0.333  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.822   2.071   0.285  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.136   1.560   0.311  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.430   2.159   0.669  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   32   33   34
CONECT    8    9   26
CONECT    9   10   10   11
CONECT   11   12   12
CONECT   12   13   25
CONECT   13   14   14   24
CONECT   14   15   35
CONECT   15   16   17   17
CONECT   16   36   37   38
CONECT   17   18   22
CONECT   18   19
CONECT   19   20   39   40
CONECT   20   21   41   42
CONECT   21   43
CONECT   22   23   24   24
CONECT   23   44   45   46
CONECT   24   47
CONECT   25   26   48
CONECT   26   27   27
CONECT   27   49
END

HMDB0244312
     RDKit          3D
Apabetalone
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.3583    1.3180    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003    1.7120    0.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    0.8008    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -0.4965    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -1.4113   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385   -2.7120   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903   -3.0828   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -1.0598   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -1.9601   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -3.1412   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.5517   -0.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -0.3029   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    0.0512   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -0.9301   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.7209   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -1.8452   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    0.5314   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239    0.7333   -0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607    0.5249    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859    0.8373    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    0.6308    1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    1.5387   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    2.8843    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    1.2839    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    0.5896    0.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782    0.2218    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    1.1324    0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5135    0.5497    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6195    0.8183   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0405    2.1610    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986   -0.7848    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510   -4.1627   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6124   -2.7942    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -2.5848   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -1.9133   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -2.5140   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -2.4943   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -1.4628   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658   -0.4824    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    1.2436    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    1.9078   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7126    0.1590   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    1.2907    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    2.9647    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    3.1228    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    3.6096   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.0711    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    1.5603    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    2.1588    0.6688 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  2  0
 12 25  1  0
 25 26  1  0
 26 27  2  0
 27  3  1  0
 26  8  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
RVX 208	MeSH
2-(4-(2-Hydroxyethoxy)-3,5-dimethylphenyl)-5,7-dimethoxyquinazolin-4(3H)-one	MeSH
RVX-208	MeSH

Chemical Formula

C₂₀H₂₂N₂O₅

Average Molecular Weight

370.3991

Monoisotopic Molecular Weight

370.152871824

IUPAC Name

2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-1,4-dihydroquinazolin-4-one

Traditional Name

2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-1H-quinazolin-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(=O)N=C(N2)C2=CC(C)=C(OCCO)C(C)=C2)C(OC)=C1

InChI Identifier

InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)

InChI Key

NETXMUIMUZJUTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Phenoxy compound
Anisole
M-xylene
Xylene
Phenol ether
Alkyl aryl ether
Pyrimidone
Monocyclic benzene moiety
Benzenoid
Pyrimidine
Heteroaromatic compound
Vinylogous ester
Vinylogous amide
Ether
Azacycle
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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: HMDB0244312)

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	2.49	ALOGPS
logP	3.01	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.39 m³·mol⁻¹	ChemAxon
Polarizability	40.2 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]+	193.696	30932474
DeepCCS	[M-H]-	191.338	30932474
DeepCCS	[M-2H]-	225.285	30932474
DeepCCS	[M+Na]+	200.514	30932474
AllCCS	[M+H]+	187.6	32859911
AllCCS	[M+H-H2O]+	184.9	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	190.9	32859911
AllCCS	[M-H]-	191.8	32859911
AllCCS	[M+Na-2H]-	191.6	32859911
AllCCS	[M+HCOO]-	191.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apabetalone	COC1=CC2=C(C(=O)N=C(N2)C2=CC(C)=C(OCCO)C(C)=C2)C(OC)=C1	4468.5	Standard polar	33892256
Apabetalone	COC1=CC2=C(C(=O)N=C(N2)C2=CC(C)=C(OCCO)C(C)=C2)C(OC)=C1	3291.1	Standard non polar	33892256
Apabetalone	COC1=CC2=C(C(=O)N=C(N2)C2=CC(C)=C(OCCO)C(C)=C2)C(OC)=C1	3739.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apabetalone,2TMS,isomer #1	COC1=CC(OC)=C2C(=O)N=C(C3=CC(C)=C(OCCO[Si](C)(C)C)C(C)=C3)N([Si](C)(C)C)C2=C1	3227.7	Semi standard non polar	33892256
Apabetalone,2TMS,isomer #1	COC1=CC(OC)=C2C(=O)N=C(C3=CC(C)=C(OCCO[Si](C)(C)C)C(C)=C3)N([Si](C)(C)C)C2=C1	3287.9	Standard non polar	33892256
Apabetalone,2TMS,isomer #1	COC1=CC(OC)=C2C(=O)N=C(C3=CC(C)=C(OCCO[Si](C)(C)C)C(C)=C3)N([Si](C)(C)C)C2=C1	3920.0	Standard polar	33892256
Apabetalone,2TBDMS,isomer #1	COC1=CC(OC)=C2C(=O)N=C(C3=CC(C)=C(OCCO[Si](C)(C)C(C)(C)C)C(C)=C3)N([Si](C)(C)C(C)(C)C)C2=C1	3544.5	Semi standard non polar	33892256
Apabetalone,2TBDMS,isomer #1	COC1=CC(OC)=C2C(=O)N=C(C3=CC(C)=C(OCCO[Si](C)(C)C(C)(C)C)C(C)=C3)N([Si](C)(C)C(C)(C)C)C2=C1	3663.4	Standard non polar	33892256
Apabetalone,2TBDMS,isomer #1	COC1=CC(OC)=C2C(=O)N=C(C3=CC(C)=C(OCCO[Si](C)(C)C(C)(C)C)C(C)=C3)N([Si](C)(C)C(C)(C)C)C2=C1	4010.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Apabetalone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-0309000000-46f37cadfe725eb8fcea	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apabetalone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apabetalone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apabetalone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apabetalone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apabetalone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Apabetalone 10V, Positive-QTOF	splash10-00di-0009000000-0f3d1a3a8516445a5f7f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apabetalone 20V, Positive-QTOF	splash10-0092-3009000000-892d853cb9056a13d8e0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apabetalone 40V, Positive-QTOF	splash10-01ot-4396000000-f16a7b8c2433b9aaa8ee	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apabetalone 10V, Negative-QTOF	splash10-014i-0009000000-60d4e3b030de2a5862d7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apabetalone 20V, Negative-QTOF	splash10-05r0-0019000000-34d0f3859211a6309fc4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apabetalone 40V, Negative-QTOF	splash10-014i-0093000000-a2261ca3dc2347a2733b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apabetalone 10V, Positive-QTOF	splash10-00b9-1009000000-433b7ad3995dd8da77cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apabetalone 20V, Positive-QTOF	splash10-004i-0009000000-77ecab837db14721ddfc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apabetalone 40V, Positive-QTOF	splash10-0a4j-0169000000-dfaf62e018987a8f26d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apabetalone 10V, Negative-QTOF	splash10-016r-0009000000-3dbc5de762a2e7d502e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apabetalone 20V, Negative-QTOF	splash10-0a4i-0019000000-e2926fcd092567918684	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apabetalone 40V, Negative-QTOF	splash10-0a4l-1059000000-8876a009c3b121f79391	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

DB12000

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25069708

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Apabetalone

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Apabetalone (HMDB0244312)

MOL for HMDB0244312 (Apabetalone)

3D MOL for HMDB0244312 (Apabetalone)

3D SDF for HMDB0244312 (Apabetalone)

3D-SDF for HMDB0244312 (Apabetalone)

PDB for HMDB0244312 (Apabetalone)

3D PDB for HMDB0244312 (Apabetalone)

SMILES for HMDB0244312 (Apabetalone)

INCHI for HMDB0244312 (Apabetalone)

Structure for HMDB0244312 (Apabetalone)

3D Structure for HMDB0244312 (Apabetalone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra