Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:47:36 UTC

Update Date

2021-09-26 23:04:30 UTC

HMDB ID

HMDB0252112

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Etofylline clofibrate

Description

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate, also known as etofylline clofibrate or duolip, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review very few articles have been published on 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Etofylline clofibrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Etofylline clofibrate 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


  Mrv1572004221603172D          

 29 31  0  0  0  0            999 V2000
   -3.3069    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    2.9214    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
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    4.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    3.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   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
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    4.1371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 11  2  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  2  0  0  0  0
 27 18  2  0  0  0  0
 28 10  1  0  0  0  0
 28 17  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
M  END

HMDB0252112
     RDKit          3D
Etofylline clofibrate
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.8241    2.4706   -1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    1.2882   -1.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.8741   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.4740   -0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.2398    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -0.8928    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   -1.9255    1.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.9078    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.8646    0.9384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -0.4992    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.1774   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.8062   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.0270    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -1.6298    2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -0.5603    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    0.3843    2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786   -1.7789    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.0718   -0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765    0.5852   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.2693   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7258    0.2202   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820    1.5104   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6983    2.1071   -1.5772 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745    2.3527   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    1.8802   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -0.4465   -0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -1.1218    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    0.6472   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    1.1122   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    3.2364   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    2.8306   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    2.2254   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -2.6056    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.5924    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.7779    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -2.2814   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.8410   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    0.6980    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -0.0906    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.2602    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -2.4464    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -2.3859    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -1.5394    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -1.2907   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4496   -0.4359   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5015    3.3572   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    2.5393    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5957   -1.6660   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220   -0.3902    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587   -1.8194    0.9838 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28  2  1  0
  9  5  1  0
 25 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END


  Mrv1572004221603172D          

 29 31  0  0  0  0            999 V2000
   -3.3069    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    2.9214    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
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    4.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981    3.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   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
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    4.1371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 11  2  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  2  0  0  0  0
 27 18  2  0  0  0  0
 28 10  1  0  0  0  0
 28 17  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252112

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=C(N(CCOC(=O)C(C)(C)OC3=CC=C(Cl)C=C3)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3

> <INCHI_KEY>
KYAKGJDISSNVPZ-UHFFFAOYSA-N

> <FORMULA>
C19H21ClN4O5

> <MOLECULAR_WEIGHT>
420.85

> <EXACT_MASS>
420.1200475

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.23162362427041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.3278561843333327

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9709546755377664

> <JCHEM_POLAR_SURFACE_AREA>
93.97000000000001

> <JCHEM_REFRACTIVITY>
105.24909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
theofibrate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252112
     RDKit          3D
Etofylline clofibrate
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.8241    2.4706   -1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    1.2882   -1.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.8741   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.4740   -0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.2398    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -0.8928    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   -1.9255    1.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.9078    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.8646    0.9384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -0.4992    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.1774   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.8062   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.0270    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -1.6298    2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -0.5603    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    0.3843    2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786   -1.7789    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.0718   -0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765    0.5852   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.2693   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7258    0.2202   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820    1.5104   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6983    2.1071   -1.5772 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745    2.3527   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    1.8802   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -0.4465   -0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -1.1218    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    0.6472   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    1.1122   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    3.2364   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    2.8306   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    2.2254   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -2.6056    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.5924    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.7779    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -2.2814   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.8410   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    0.6980    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -0.0906    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.2602    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -2.4464    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -2.3859    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -1.5394    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -1.2907   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4496   -0.4359   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5015    3.3572   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    2.5393    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5957   -1.6660   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220   -0.3902    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587   -1.8194    0.9838 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28  2  1  0
  9  5  1  0
 25 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -6.173   4.501   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.244   5.453   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.227   5.938   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.673   8.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.721   5.618   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.166   8.227   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.703   7.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.690   6.762   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.708   4.977   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0     -11.210   7.723   0.000  0.00  0.00          Cl+0
HETATM   21  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.263   2.368   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.726   3.192   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.184   6.442   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9   10   24                                                       
CONECT   10    9   28                                                       
CONECT   11   21   24                                                       
CONECT   12    5    6   20                                                  
CONECT   13    7    8   29                                                  
CONECT   14   15   16   24                                                  
CONECT   15   14   21   22                                                  
CONECT   16   14   23   25                                                  
CONECT   17   19   26   28                                                  
CONECT   18   22   23   27                                                  
CONECT   19    1    2   17   29                                             
CONECT   20   12                                                            
CONECT   21   11   15                                                       
CONECT   22    3   15   18                                                  
CONECT   23    4   16   18                                                  
CONECT   24    9   11   14                                                  
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   10   17                                                       
CONECT   29   13   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0252112
HETATM    1  C1  UNL     1       4.824   2.471  -1.919  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.831   1.288  -1.071  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.675   0.874  -0.522  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.588   1.474  -0.716  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.693  -0.240   0.275  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.909  -0.893   0.479  1.00  0.00           C  
HETATM    7  N2  UNL     1       4.610  -1.925   1.286  1.00  0.00           N  
HETATM    8  C5  UNL     1       3.291  -1.908   1.561  1.00  0.00           C  
HETATM    9  N3  UNL     1       2.706  -0.865   0.938  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.282  -0.499   0.986  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.523  -1.177  -0.125  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.827  -0.806  -0.052  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.686  -1.027   0.991  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.245  -1.630   2.013  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.085  -0.560   0.892  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.338   0.384   2.046  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.979  -1.779   0.963  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.300   0.072  -0.342  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.576   0.585  -0.623  1.00  0.00           C  
HETATM   20  C13 UNL     1      -5.460  -0.269  -1.242  1.00  0.00           C  
HETATM   21  C14 UNL     1      -6.726   0.220  -1.527  1.00  0.00           C  
HETATM   22  C15 UNL     1      -7.082   1.510  -1.203  1.00  0.00           C  
HETATM   23 CL1  UNL     1      -8.698   2.107  -1.577  1.00  0.00          CL  
HETATM   24  C16 UNL     1      -6.174   2.353  -0.580  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.915   1.880  -0.291  1.00  0.00           C  
HETATM   26  N4  UNL     1       6.043  -0.446  -0.088  1.00  0.00           N  
HETATM   27  C18 UNL     1       7.305  -1.122   0.122  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.003   0.647  -0.865  1.00  0.00           C  
HETATM   29  O5  UNL     1       7.046   1.112  -1.427  1.00  0.00           O  
HETATM   30  H1  UNL     1       4.182   3.236  -1.445  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.868   2.831  -2.081  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.352   2.225  -2.901  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.724  -2.606   2.185  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.145   0.592   0.896  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.910  -0.778   1.991  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.659  -2.281  -0.112  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.899  -0.841  -1.112  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.398   0.698   2.112  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.038  -0.091   2.991  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.673   1.260   1.896  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.698  -2.446   1.824  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.747  -2.386   0.052  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.045  -1.539   1.022  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.206  -1.291  -1.509  1.00  0.00           H  
HETATM   45  H16 UNL     1      -7.450  -0.436  -2.019  1.00  0.00           H  
HETATM   46  H17 UNL     1      -6.502   3.357  -0.345  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.195   2.539   0.200  1.00  0.00           H  
HETATM   48  H19 UNL     1       7.596  -1.666  -0.795  1.00  0.00           H  
HETATM   49  H20 UNL     1       8.122  -0.390   0.322  1.00  0.00           H  
HETATM   50  H21 UNL     1       7.259  -1.819   0.984  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   28
CONECT    3    4    4    5
CONECT    5    6    6    9
CONECT    6    7   26
CONECT    7    8    8
CONECT    8    9   33
CONECT    9   10
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   17   18
CONECT   16   38   39   40
CONECT   17   41   42   43
CONECT   18   19
CONECT   19   20   20   25
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23   24
CONECT   24   25   25   46
CONECT   25   47
CONECT   26   27   28
CONECT   27   48   49   50
CONECT   28   29   29
END

HMDB0252112
     RDKit          3D
Etofylline clofibrate
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.8241    2.4706   -1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    1.2882   -1.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.8741   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.4740   -0.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.2398    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -0.8928    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   -1.9255    1.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.9078    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -0.8646    0.9384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -0.4992    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234   -1.1774   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.8062   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.0270    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -1.6298    2.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -0.5603    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    0.3843    2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786   -1.7789    0.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.0718   -0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765    0.5852   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.2693   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7258    0.2202   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820    1.5104   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6983    2.1071   -1.5772 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745    2.3527   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    1.8802   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -0.4465   -0.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -1.1218    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    0.6472   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    1.1122   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    3.2364   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    2.8306   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    2.2254   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -2.6056    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.5924    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.7779    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -2.2814   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.8410   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    0.6980    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -0.0906    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.2602    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -2.4464    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -2.3859    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -1.5394    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2062   -1.2907   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4496   -0.4359   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5015    3.3572   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    2.5393    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5957   -1.6660   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220   -0.3902    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587   -1.8194    0.9838 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28  2  1  0
  9  5  1  0
 25 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Etofylline clofibrate	Kegg
Duolip	Kegg
Etofylline clofibric acid	Generator
2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoic acid	Generator
2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoic acid	Generator
4-Chlorophenoxyisobutyrate theophylline-7-ethyl ester	MeSH
Merckle brand OF etofyllinclofibrate	MeSH
Etofyllinclofibrate	MeSH
Etophylline clofibrate	MeSH

Chemical Formula

C₁₉H₂₁ClN₄O₅

Average Molecular Weight

420.85

Monoisotopic Molecular Weight

420.1200475

IUPAC Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

Traditional Name

theofibrate

CAS Registry Number

Not Available

SMILES

CN1C2=C(N(CCOC(=O)C(C)(C)OC3=CC=C(Cl)C=C3)C=N2)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3

InChI Key

KYAKGJDISSNVPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Phenoxyacetate
Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
Halobenzene
Pyrimidone
Chlorobenzene
N-substituted imidazole
Aryl chloride
Aryl halide
Pyrimidine
Benzenoid
Monocyclic benzene moiety
Imidazole
Azole
Vinylogous amide
Heteroaromatic compound
Carboxylic acid ester
Urea
Lactam
Ether
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organochloride
Organohalogen 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)

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	2.26	ALOGPS
logP	2.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	93.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.25 m³·mol⁻¹	ChemAxon
Polarizability	42.23 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]+	197.114	30932474
DeepCCS	[M-H]-	194.756	30932474
DeepCCS	[M-2H]-	228.96	30932474
DeepCCS	[M+Na]+	204.188	30932474
AllCCS	[M+H]+	195.4	32859911
AllCCS	[M+H-H2O]+	193.0	32859911
AllCCS	[M+NH4]+	197.7	32859911
AllCCS	[M+Na]+	198.3	32859911
AllCCS	[M-H]-	196.3	32859911
AllCCS	[M+Na-2H]-	196.4	32859911
AllCCS	[M+HCOO]-	196.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etofylline clofibrate	CN1C2=C(N(CCOC(=O)C(C)(C)OC3=CC=C(Cl)C=C3)C=N2)C(=O)N(C)C1=O	3906.7	Standard polar	33892256
Etofylline clofibrate	CN1C2=C(N(CCOC(=O)C(C)(C)OC3=CC=C(Cl)C=C3)C=N2)C(=O)N(C)C1=O	2952.8	Standard non polar	33892256
Etofylline clofibrate	CN1C2=C(N(CCOC(=O)C(C)(C)OC3=CC=C(Cl)C=C3)C=N2)C(=O)N(C)C1=O	3106.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Etofylline clofibrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0911000000-f55e72c7f1656d062ec2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etofylline clofibrate 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 - Etofylline clofibrate 10V, Positive-QTOF	splash10-05fr-0360900000-425493d9d76458cc3708	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline clofibrate 20V, Positive-QTOF	splash10-056r-1941100000-dbba2846bfc7ee0d261c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline clofibrate 40V, Positive-QTOF	splash10-004i-3900000000-0e91250329611cfa6680	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline clofibrate 10V, Negative-QTOF	splash10-014i-0561900000-c7468599e2d5d2423004	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline clofibrate 20V, Negative-QTOF	splash10-004i-0911200000-9b91ee3b0d3566fe971c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline clofibrate 40V, Negative-QTOF	splash10-004i-2900000000-d88f32ad9076024e2cbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline clofibrate 10V, Positive-QTOF	splash10-00di-0030900000-916f9112488d2ca76a25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline clofibrate 20V, Positive-QTOF	splash10-053u-0970000000-6c277075148f062c661a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline clofibrate 40V, Positive-QTOF	splash10-0002-6930000000-ec533b90232a5221060d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline clofibrate 10V, Negative-QTOF	splash10-014i-0410900000-fc334dff40fd998a0fb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline clofibrate 20V, Negative-QTOF	splash10-004i-4901000000-423c7f06dc67b313d10f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etofylline clofibrate 40V, Negative-QTOF	splash10-001i-9310000000-57cfa9d22ea78296b734	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

37521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Etofylline clofibrate (HMDB0252112)

MOL for HMDB0252112 (Etofylline clofibrate)

3D MOL for HMDB0252112 (Etofylline clofibrate)

3D SDF for HMDB0252112 (Etofylline clofibrate)

3D-SDF for HMDB0252112 (Etofylline clofibrate)

PDB for HMDB0252112 (Etofylline clofibrate)

3D PDB for HMDB0252112 (Etofylline clofibrate)

SMILES for HMDB0252112 (Etofylline clofibrate)

INCHI for HMDB0252112 (Etofylline clofibrate)

Structure for HMDB0252112 (Etofylline clofibrate)

3D Structure for HMDB0252112 (Etofylline clofibrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra