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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:54:23 UTC

Update Date

2021-09-26 23:17:46 UTC

HMDB ID

HMDB0259918

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Xanthine amine congener

Description

N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]ethanimidic acid 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 N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Xanthine amine congener is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Xanthine amine congener 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 05041413152D          

 31 33  0  0  0  0            999 V2000
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8159    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    0.7310    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
   -4.3409    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.0165    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
   -0.6284   -0.6979    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
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409    1.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.7310    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
   -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
   -5.5784   -0.6979    0.0000 O   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
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  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
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  4  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 29 20  2  0  0  0  0
 30 21  2  0  0  0  0
 31 13  1  0  0  0  0
 31 15  1  0  0  0  0
M  END

HMDB0259918
     RDKit          3D
Xanthine amine congener
 59 61  0  0  0  0  0  0  0  0999 V2000
   -7.8012   -3.1344    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488   -2.1972    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1755   -2.3155   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -1.4257   -0.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -1.8615   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -3.0227    0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -1.0382   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.1428   -0.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    0.0039   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    0.2865   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    1.5036   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    1.7325   -1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    0.7672   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    1.0914   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    0.2876   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457    0.0198    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -0.3434    1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312    0.1270    1.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    0.5027    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833    0.4145    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5908   -0.9458    1.8784 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.4341   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -0.6586   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    0.8427   -1.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868    0.2491   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459    0.6876   -1.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    2.0140   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    3.0850   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    3.1902    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -0.1738   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088    0.2271   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776   -3.2139    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4125   -2.7370    2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407   -4.1502    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0148   -1.1622    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -2.4487    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177   -3.3749   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194   -2.0599   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -2.0038   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    2.2739   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    2.6961   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    0.8214   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -0.7139   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -1.2431    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    1.5876    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4031   -0.1527   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719    0.7341    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3080    1.0706    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9213   -1.5872    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632   -1.0293    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -1.2339   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -1.6368   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    2.2682   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    2.0512   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    3.0984   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    4.0633   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    3.4257   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    2.2580    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    4.0601    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
  9 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  2  0
 30  4  1  0
 25  7  2  0
 23 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END


  Mrv0541 05041413152D          

 31 33  0  0  0  0            999 V2000
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8159    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    0.7310    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
   -4.3409    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.0165    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
   -0.6284   -0.6979    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
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409    1.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    0.7310    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
   -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
   -5.5784   -0.6979    0.0000 O   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
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  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
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  4  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 29 20  2  0  0  0  0
 30 21  2  0  0  0  0
 31 13  1  0  0  0  0
 31 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259918

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN1C2=C(NC(=N2)C2=CC=C(OCC(O)=NCCN)C=C2)C(=O)N(CCC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)

> <INCHI_KEY>
FIQGIOAELHTLHM-UHFFFAOYSA-N

> <FORMULA>
C21H28N6O4

> <MOLECULAR_WEIGHT>
428.4848

> <EXACT_MASS>
428.217203414

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.85751921466283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]ethanimidic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-0.5443227650757638

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.2140708808492935

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0092665484533425

> <JCHEM_PKA_STRONGEST_BASIC>
9.802117555048309

> <JCHEM_POLAR_SURFACE_AREA>
137.14

> <JCHEM_REFRACTIVITY>
126.3195

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259918
     RDKit          3D
Xanthine amine congener
 59 61  0  0  0  0  0  0  0  0999 V2000
   -7.8012   -3.1344    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488   -2.1972    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1755   -2.3155   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -1.4257   -0.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -1.8615   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -3.0227    0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -1.0382   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.1428   -0.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    0.0039   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    0.2865   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    1.5036   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    1.7325   -1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    0.7672   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    1.0914   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    0.2876   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457    0.0198    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -0.3434    1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312    0.1270    1.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    0.5027    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833    0.4145    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5908   -0.9458    1.8784 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.4341   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -0.6586   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    0.8427   -1.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868    0.2491   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459    0.6876   -1.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    2.0140   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    3.0850   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    3.1902    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -0.1738   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088    0.2271   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776   -3.2139    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4125   -2.7370    2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407   -4.1502    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0148   -1.1622    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -2.4487    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177   -3.3749   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194   -2.0599   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -2.0038   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    2.2739   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    2.6961   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    0.8214   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -0.7139   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -1.2431    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    1.5876    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4031   -0.1527   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719    0.7341    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3080    1.0706    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9213   -1.5872    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632   -1.0293    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -1.2339   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -1.6368   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    2.2682   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    2.0512   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    3.0984   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    4.0633   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    3.4257   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    2.2580    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    4.0601    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
  9 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  2  0
 30  4  1  0
 25  7  2  0
 23 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   11                                                       
CONECT    4    2   12                                                       
CONECT    5    7   14                                                       
CONECT    6    8   14                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9   10   22                                                       
CONECT   10    9   23                                                       
CONECT   11    3   26                                                       
CONECT   12    4   27                                                       
CONECT   13   16   31                                                       
CONECT   14    5    6   18                                                  
CONECT   15    7    8   31                                                  
CONECT   16   13   23   28                                                  
CONECT   17   19   20   24                                                  
CONECT   18   14   24   25                                                  
CONECT   19   17   25   26                                                  
CONECT   20   17   27   29                                                  
CONECT   21   26   27   30                                                  
CONECT   22    9                                                            
CONECT   23   10   16                                                       
CONECT   24   17   18                                                       
CONECT   25   18   19                                                       
CONECT   26   11   19   21                                                  
CONECT   27   12   20   21                                                  
CONECT   28   16                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0259918
HETATM    1  C1  UNL     1      -7.801  -3.134   1.492  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.649  -2.197   1.225  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.176  -2.315  -0.213  1.00  0.00           C  
HETATM    4  N1  UNL     1      -5.074  -1.426  -0.485  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.797  -1.862  -0.289  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.592  -3.023   0.123  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.719  -1.038  -0.539  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.382  -1.143  -0.457  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.797   0.004  -0.837  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.636   0.287  -0.886  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.128   1.504  -1.296  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.472   1.733  -1.327  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.422   0.767  -0.954  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.751   1.091  -1.025  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.802   0.288  -0.640  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.946   0.020   0.799  1.00  0.00           C  
HETATM   17  O3  UNL     1       4.924  -0.343   1.640  1.00  0.00           O  
HETATM   18  N3  UNL     1       7.131   0.127   1.358  1.00  0.00           N  
HETATM   19  C13 UNL     1       8.238   0.503   0.532  1.00  0.00           C  
HETATM   20  C14 UNL     1       9.483   0.414   1.419  1.00  0.00           C  
HETATM   21  N4  UNL     1       9.591  -0.946   1.878  1.00  0.00           N  
HETATM   22  C15 UNL     1       2.928  -0.434  -0.551  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.558  -0.659  -0.521  1.00  0.00           C  
HETATM   24  N5  UNL     1      -1.773   0.843  -1.163  1.00  0.00           N  
HETATM   25  C17 UNL     1      -2.987   0.249  -0.997  1.00  0.00           C  
HETATM   26  N6  UNL     1      -4.246   0.688  -1.194  1.00  0.00           N  
HETATM   27  C18 UNL     1      -4.404   2.014  -1.660  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.529   3.085  -0.645  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.321   3.190   0.280  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.241  -0.174  -0.928  1.00  0.00           C  
HETATM   31  O4  UNL     1      -6.409   0.227  -1.108  1.00  0.00           O  
HETATM   32  H1  UNL     1      -8.478  -3.214   0.600  1.00  0.00           H  
HETATM   33  H2  UNL     1      -8.413  -2.737   2.320  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.441  -4.150   1.788  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.015  -1.162   1.358  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.803  -2.449   1.868  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.918  -3.375  -0.422  1.00  0.00           H  
HETATM   38  H7  UNL     1      -7.019  -2.060  -0.915  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.890  -2.004  -0.139  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.413   2.274  -1.592  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.849   2.696  -1.652  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.746   0.821  -0.992  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.764  -0.714  -1.168  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.857  -1.243   2.109  1.00  0.00           H  
HETATM   45  H14 UNL     1       8.163   1.588   0.240  1.00  0.00           H  
HETATM   46  H15 UNL     1       8.403  -0.153  -0.345  1.00  0.00           H  
HETATM   47  H16 UNL     1      10.372   0.734   0.814  1.00  0.00           H  
HETATM   48  H17 UNL     1       9.308   1.071   2.290  1.00  0.00           H  
HETATM   49  H18 UNL     1       9.921  -1.587   1.126  1.00  0.00           H  
HETATM   50  H19 UNL     1      10.163  -1.029   2.748  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.600  -1.234  -0.291  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.198  -1.637  -0.191  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.562   2.268  -2.335  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.316   2.051  -2.301  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.474   3.098  -0.086  1.00  0.00           H  
HETATM   56  H25 UNL     1      -4.527   4.063  -1.217  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.399   3.426  -0.290  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.128   2.258   0.831  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.490   4.060   0.949  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   30
CONECT    5    6    6    7
CONECT    7    8   25   25
CONECT    8    9   39
CONECT    9   10   24   24
CONECT   10   11   11   23
CONECT   11   12   40
CONECT   12   13   13   41
CONECT   13   14   22
CONECT   14   15
CONECT   15   16   42   43
CONECT   16   17   18   18
CONECT   17   44
CONECT   18   19
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   49   50
CONECT   22   23   23   51
CONECT   23   52
CONECT   24   25
CONECT   25   26
CONECT   26   27   30
CONECT   27   28   53   54
CONECT   28   29   55   56
CONECT   29   57   58   59
CONECT   30   31   31
END

HMDB0259918
     RDKit          3D
Xanthine amine congener
 59 61  0  0  0  0  0  0  0  0999 V2000
   -7.8012   -3.1344    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6488   -2.1972    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1755   -2.3155   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -1.4257   -0.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -1.8615   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -3.0227    0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -1.0382   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.1428   -0.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974    0.0039   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    0.2865   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    1.5036   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    1.7325   -1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    0.7672   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    1.0914   -1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    0.2876   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457    0.0198    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -0.3434    1.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312    0.1270    1.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    0.5027    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833    0.4145    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5908   -0.9458    1.8784 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.4341   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -0.6586   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    0.8427   -1.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868    0.2491   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459    0.6876   -1.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    2.0140   -1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    3.0850   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    3.1902    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -0.1738   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088    0.2271   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776   -3.2139    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4125   -2.7370    2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407   -4.1502    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0148   -1.1622    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -2.4487    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177   -3.3749   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194   -2.0599   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -2.0038   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130    2.2739   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    2.6961   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    0.8214   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -0.7139   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -1.2431    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    1.5876    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4031   -0.1527   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719    0.7341    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3080    1.0706    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9213   -1.5872    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1632   -1.0293    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -1.2339   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -1.6368   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    2.2682   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    2.0512   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4742    3.0984   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    4.0633   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    3.4257   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    2.2580    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    4.0601    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
  9 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  2  0
 30  4  1  0
 25  7  2  0
 23 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(2-Aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]ethanimidate	Generator
8-(4-(((2-(4-aminophenylacetylamino)Ethyl)carbonyl)methyl)oxy)phenyl-1,3-dipropylxanthine	MeSH
8-(4-((2-Aminoethyl)aminocarbonylmethyloxy)phenyl)-1,3-dipropylxanthine, 3H-labeled	MeSH
PAPAXAC	MeSH
8-(4-((2-Aminoethyl)aminocarbonylmethyloxy)phenyl)-1,3-dipropylxanthine	MeSH
Xanthine amine congener xac	MeSH

Chemical Formula

C₂₁H₂₈N₆O₄

Average Molecular Weight

428.4848

Monoisotopic Molecular Weight

428.217203414

IUPAC Name

N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]ethanimidic acid

Traditional Name

N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CCCN1C2=C(NC(=N2)C2=CC=C(OCC(O)=NCCN)C=C2)C(=O)N(CCC)C1=O

InChI Identifier

InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)

InChI Key

FIQGIOAELHTLHM-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

2-phenylimidazole
Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyrimidone
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Heteroaromatic compound
Imidazole
Azole
Vinylogous amide
Urea
Secondary carboxylic acid amide
Amino acid or derivatives
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Ether
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Primary aliphatic amine
Organonitrogen 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	1.48	ALOGPS
logP	-0.54	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.01	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	137.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	126.32 m³·mol⁻¹	ChemAxon
Polarizability	47.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	199.291	32859911
AllCCS	[M+H-H2O]+	197.202	32859911
AllCCS	[M+Na]+	201.75	32859911
AllCCS	[M+NH4]+	201.205	32859911
AllCCS	[M-H]-	195.642	32859911
AllCCS	[M+Na-2H]-	196.501	32859911
AllCCS	[M+HCOO]-	197.587	32859911
DeepCCS	[M+H]+	197.978	30932474
DeepCCS	[M-H]-	195.62	30932474
DeepCCS	[M-2H]-	229.58	30932474
DeepCCS	[M+Na]+	204.779	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xanthine amine congener	CCCN1C2=C(NC(=N2)C2=CC=C(OCC(O)=NCCN)C=C2)C(=O)N(CCC)C1=O	4253.2	Standard polar	33892256
Xanthine amine congener	CCCN1C2=C(NC(=N2)C2=CC=C(OCC(O)=NCCN)C=C2)C(=O)N(CCC)C1=O	3802.7	Standard non polar	33892256
Xanthine amine congener	CCCN1C2=C(NC(=N2)C2=CC=C(OCC(O)=NCCN)C=C2)C(=O)N(CCC)C1=O	3948.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Xanthine amine congener,2TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN[Si](C)(C)C)O[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	3589.2	Semi standard non polar	33892256
Xanthine amine congener,2TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN[Si](C)(C)C)O[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	3964.7	Standard non polar	33892256
Xanthine amine congener,2TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN[Si](C)(C)C)O[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4990.8	Standard polar	33892256
Xanthine amine congener,2TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN)O[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3614.2	Semi standard non polar	33892256
Xanthine amine congener,2TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN)O[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3602.3	Standard non polar	33892256
Xanthine amine congener,2TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN)O[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	5485.6	Standard polar	33892256
Xanthine amine congener,2TMS,isomer #3	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3660.9	Semi standard non polar	33892256
Xanthine amine congener,2TMS,isomer #3	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3846.9	Standard non polar	33892256
Xanthine amine congener,2TMS,isomer #3	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	5062.4	Standard polar	33892256
Xanthine amine congener,2TMS,isomer #4	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN([Si](C)(C)C)[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	3739.0	Semi standard non polar	33892256
Xanthine amine congener,2TMS,isomer #4	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN([Si](C)(C)C)[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4075.3	Standard non polar	33892256
Xanthine amine congener,2TMS,isomer #4	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN([Si](C)(C)C)[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	5141.7	Standard polar	33892256
Xanthine amine congener,3TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN[Si](C)(C)C)O[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3670.8	Semi standard non polar	33892256
Xanthine amine congener,3TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN[Si](C)(C)C)O[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3708.2	Standard non polar	33892256
Xanthine amine congener,3TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN[Si](C)(C)C)O[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	4624.5	Standard polar	33892256
Xanthine amine congener,3TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	3726.9	Semi standard non polar	33892256
Xanthine amine congener,3TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	3909.4	Standard non polar	33892256
Xanthine amine congener,3TMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4692.5	Standard polar	33892256
Xanthine amine congener,3TMS,isomer #3	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN([Si](C)(C)C)[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3825.8	Semi standard non polar	33892256
Xanthine amine congener,3TMS,isomer #3	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN([Si](C)(C)C)[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3874.8	Standard non polar	33892256
Xanthine amine congener,3TMS,isomer #3	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN([Si](C)(C)C)[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	4834.0	Standard polar	33892256
Xanthine amine congener,4TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3830.7	Semi standard non polar	33892256
Xanthine amine congener,4TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	3724.7	Standard non polar	33892256
Xanthine amine congener,4TMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O	4373.3	Standard polar	33892256
Xanthine amine congener,2TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	3906.7	Semi standard non polar	33892256
Xanthine amine congener,2TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4186.7	Standard non polar	33892256
Xanthine amine congener,2TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4937.4	Standard polar	33892256
Xanthine amine congener,2TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN)O[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	3896.8	Semi standard non polar	33892256
Xanthine amine congener,2TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN)O[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	3899.6	Standard non polar	33892256
Xanthine amine congener,2TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN)O[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	5345.7	Standard polar	33892256
Xanthine amine congener,2TBDMS,isomer #3	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	3993.4	Semi standard non polar	33892256
Xanthine amine congener,2TBDMS,isomer #3	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4132.7	Standard non polar	33892256
Xanthine amine congener,2TBDMS,isomer #3	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	5046.4	Standard polar	33892256
Xanthine amine congener,2TBDMS,isomer #4	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4091.4	Semi standard non polar	33892256
Xanthine amine congener,2TBDMS,isomer #4	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4364.3	Standard non polar	33892256
Xanthine amine congener,2TBDMS,isomer #4	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	5112.5	Standard polar	33892256
Xanthine amine congener,3TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4107.4	Semi standard non polar	33892256
Xanthine amine congener,3TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4096.8	Standard non polar	33892256
Xanthine amine congener,3TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4670.4	Standard polar	33892256
Xanthine amine congener,3TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4201.2	Semi standard non polar	33892256
Xanthine amine congener,3TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4303.8	Standard non polar	33892256
Xanthine amine congener,3TBDMS,isomer #2	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O	4711.8	Standard polar	33892256
Xanthine amine congener,3TBDMS,isomer #3	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4315.3	Semi standard non polar	33892256
Xanthine amine congener,3TBDMS,isomer #3	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4325.4	Standard non polar	33892256
Xanthine amine congener,3TBDMS,isomer #3	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(O)=NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4854.0	Standard polar	33892256
Xanthine amine congener,4TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4427.8	Semi standard non polar	33892256
Xanthine amine congener,4TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4225.2	Standard non polar	33892256
Xanthine amine congener,4TBDMS,isomer #1	CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=NCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O	4502.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthine amine congener GC-MS (Non-derivatized) - 70eV, Positive	splash10-000w-4009100000-c975b654b852a2191d50	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthine amine congener GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthine amine congener GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthine amine congener GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthine amine congener GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthine amine congener GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthine amine congener GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthine amine congener GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

5495

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 Xanthine amine congener (HMDB0259918)

MOL for HMDB0259918 (Xanthine amine congener)

3D MOL for HMDB0259918 (Xanthine amine congener)

3D SDF for HMDB0259918 (Xanthine amine congener)

3D-SDF for HMDB0259918 (Xanthine amine congener)

PDB for HMDB0259918 (Xanthine amine congener)

3D PDB for HMDB0259918 (Xanthine amine congener)

SMILES for HMDB0259918 (Xanthine amine congener)

INCHI for HMDB0259918 (Xanthine amine congener)

Structure for HMDB0259918 (Xanthine amine congener)

3D Structure for HMDB0259918 (Xanthine amine congener)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra