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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:52:31 UTC

Update Date

2021-09-26 23:13:19 UTC

HMDB ID

HMDB0257155

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Reproterol

Description

Reproterol 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 Reproterol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Reproterol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Reproterol 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


  Mrv1652306031606212D          

 28 30  0  0  0  0            999 V2000
    2.0990   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -2.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -1.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7104   -1.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815    0.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 19  4  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  2  0  0  0  0
M  END

HMDB0257155
     RDKit          3D
Reproterol
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.9623    0.9737   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    0.4700   -1.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083    0.5457   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    1.0514   -1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    0.0720    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -0.4822    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -0.8448    2.2951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -0.5357    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    0.0263    0.7440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    0.5350   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.4549   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.6709   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -1.2944    0.6578 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.7958    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -0.4465    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.5364    1.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    0.1738    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -0.5179    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317    0.0572   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   -0.6199   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112    1.3431   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    2.0398   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    3.3297   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    1.4552    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -0.5401    1.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532   -1.1150    2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -0.0785   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3089   -0.1423   -0.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104    1.8702   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632    0.2000   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0062    1.2152   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -0.6959    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    1.4060   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304    0.9253    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.7357   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.0475   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.2802   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -2.2444    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -2.1938    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -1.5743   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.1365   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.3063    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.1012    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -1.5364    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1779   -1.5634    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324    1.7766   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    4.0982   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    2.0061    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -1.7884    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115   -0.2609    2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1928   -1.6734    1.6654 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  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27  2  1  0
  9  5  1  0
 24 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END


  Mrv1652306031606212D          

 28 30  0  0  0  0            999 V2000
    2.0990   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -2.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -1.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7104   -1.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815    0.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 19  4  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257155

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3

> <INCHI_KEY>
WVLAAKXASPCBGT-UHFFFAOYSA-N

> <FORMULA>
C18H23N5O5

> <MOLECULAR_WEIGHT>
389.412

> <EXACT_MASS>
389.169918861

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.695025141903784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3-{[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-1.1858073419206259

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.617022364060563

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.839623803441949

> <JCHEM_PKA_STRONGEST_BASIC>
9.662734115225573

> <JCHEM_POLAR_SURFACE_AREA>
131.16

> <JCHEM_REFRACTIVITY>
101.95789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reproterol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257155
     RDKit          3D
Reproterol
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.9623    0.9737   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    0.4700   -1.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083    0.5457   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    1.0514   -1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    0.0720    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -0.4822    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -0.8448    2.2951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -0.5357    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    0.0263    0.7440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    0.5350   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.4549   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.6709   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -1.2944    0.6578 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.7958    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -0.4465    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.5364    1.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    0.1738    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -0.5179    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317    0.0572   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   -0.6199   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112    1.3431   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    2.0398   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    3.3297   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    1.4552    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -0.5401    1.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532   -1.1150    2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -0.0785   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3089   -0.1423   -0.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104    1.8702   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632    0.2000   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0062    1.2152   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -0.6959    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    1.4060   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304    0.9253    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.7357   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.0475   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.2802   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -2.2444    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -2.1938    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -1.5743   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.1365   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.3063    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.1012    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -1.5364    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1779   -1.5634    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324    1.7766   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    4.0982   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    2.0061    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -1.7884    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115   -0.2609    2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1928   -1.6734    1.6654 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  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27  2  1  0
  9  5  1  0
 24 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       3.918  -4.471   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.809   0.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.723  -3.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.057  -2.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.390  -2.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.725  -3.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.392  -0.819   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.059  -0.819   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.724  -2.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.895  -4.660   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.392  -2.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.059  -2.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.725  -0.049   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.058  -3.129   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.351  -2.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.381  -3.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.827  -1.038   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.364  -1.862   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -6.391  -3.129   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.611  -4.981   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.888  -3.327   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.333  -0.718   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -1.056  -3.129   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0     -14.393  -3.129   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -11.725   1.491   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.058  -4.669   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.204   0.107   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.870  -1.542   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3    4    5                                                       
CONECT    4    3   19                                                       
CONECT    5    3   23                                                       
CONECT    6   11   12                                                       
CONECT    7   11   13                                                       
CONECT    8   12   13                                                       
CONECT    9   14   19                                                       
CONECT   10   20   23                                                       
CONECT   11    6    7   14                                                  
CONECT   12    6    8   24                                                  
CONECT   13    7    8   25                                                  
CONECT   14    9   11   26                                                  
CONECT   15   16   17   23                                                  
CONECT   16   15   20   21                                                  
CONECT   17   15   22   27                                                  
CONECT   18   21   22   28                                                  
CONECT   19    4    9                                                       
CONECT   20   10   16                                                       
CONECT   21    1   16   18                                                  
CONECT   22    2   17   18                                                  
CONECT   23    5   10   15                                                  
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0257155
HETATM    1  C1  UNL     1      -5.962   0.974  -2.244  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.340   0.470  -1.012  1.00  0.00           N  
HETATM    3  C2  UNL     1      -4.008   0.546  -0.840  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.330   1.051  -1.753  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.394   0.072   0.328  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.189  -0.482   1.314  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.356  -0.845   2.295  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.100  -0.536   1.947  1.00  0.00           C  
HETATM    9  N3  UNL     1      -2.118   0.026   0.744  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.013   0.535  -0.048  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.413  -0.455  -0.978  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.150  -1.671  -0.277  1.00  0.00           C  
HETATM   13  N4  UNL     1       1.193  -1.294   0.658  1.00  0.00           N  
HETATM   14  C9  UNL     1       2.380  -0.796   0.014  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.367  -0.447   1.126  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.787   0.536   1.961  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.591   0.174   0.560  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.782  -0.518   0.522  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.932   0.057  -0.007  1.00  0.00           C  
HETATM   20  O3  UNL     1       8.148  -0.620  -0.057  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.911   1.343  -0.510  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.727   2.040  -0.475  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.701   3.330  -0.978  1.00  0.00           O  
HETATM   24  C16 UNL     1       4.595   1.455   0.053  1.00  0.00           C  
HETATM   25  N5  UNL     1      -5.516  -0.540   1.105  1.00  0.00           N  
HETATM   26  C17 UNL     1      -6.353  -1.115   2.125  1.00  0.00           C  
HETATM   27  C18 UNL     1      -6.063  -0.078  -0.020  1.00  0.00           C  
HETATM   28  O5  UNL     1      -7.309  -0.142  -0.195  1.00  0.00           O  
HETATM   29  H1  UNL     1      -5.410   1.870  -2.601  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.963   0.200  -3.042  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.006   1.215  -2.018  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.176  -0.696   2.519  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.377   1.406  -0.615  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.230   0.925   0.644  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.129  -0.736  -1.779  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.429   0.047  -1.497  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.659  -2.280  -1.076  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.604  -2.244   0.280  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.486  -2.194   1.142  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.853  -1.574  -0.605  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.227   0.137  -0.548  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.607  -1.306   1.767  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.219   1.101   1.400  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.837  -1.536   0.911  1.00  0.00           H  
HETATM   45  H17 UNL     1       8.178  -1.563   0.309  1.00  0.00           H  
HETATM   46  H18 UNL     1       7.832   1.777  -0.922  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.898   4.098  -0.363  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.662   2.006   0.078  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.787  -1.788   2.783  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.812  -0.261   2.685  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.193  -1.673   1.665  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   27
CONECT    3    4    4    5
CONECT    5    6    6    9
CONECT    6    7   25
CONECT    7    8    8
CONECT    8    9   32
CONECT    9   10
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   39
CONECT   14   15   40   41
CONECT   15   16   17   42
CONECT   16   43
CONECT   17   18   18   24
CONECT   18   19   44
CONECT   19   20   21   21
CONECT   20   45
CONECT   21   22   46
CONECT   22   23   24   24
CONECT   23   47
CONECT   24   48
CONECT   25   26   27
CONECT   26   49   50   51
CONECT   27   28   28
END

HMDB0257155
     RDKit          3D
Reproterol
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.9623    0.9737   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    0.4700   -1.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083    0.5457   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    1.0514   -1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    0.0720    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -0.4822    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -0.8448    2.2951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -0.5357    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    0.0263    0.7440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    0.5350   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -0.4549   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.6709   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -1.2944    0.6578 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.7958    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   -0.4465    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.5364    1.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    0.1738    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -0.5179    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317    0.0572   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   -0.6199   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112    1.3431   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    2.0398   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    3.3297   -0.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    1.4552    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -0.5401    1.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532   -1.1150    2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -0.0785   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3089   -0.1423   -0.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104    1.8702   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9632    0.2000   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0062    1.2152   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -0.6959    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    1.4060   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304    0.9253    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.7357   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.0475   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.2802   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -2.2444    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -2.1938    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -1.5743   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.1365   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.3063    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    1.1012    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -1.5364    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1779   -1.5634    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8324    1.7766   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    4.0982   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    2.0061    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -1.7884    2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8115   -0.2609    2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1928   -1.6734    1.6654 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  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  6 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27  2  1  0
  9  5  1  0
 24 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Reproterol monohydrochloride	MeSH
Bronchospasmin	MeSH
Epiferol	MeSH
Reproterol, (-)-isomer	MeSH

Chemical Formula

C₁₈H₂₃N₅O₅

Average Molecular Weight

389.412

Monoisotopic Molecular Weight

389.169918861

IUPAC Name

7-(3-{[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Traditional Name

reproterol

CAS Registry Number

Not Available

SMILES

CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3

InChI Key

WVLAAKXASPCBGT-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

Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Pyrimidone
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Pyrimidine
Benzenoid
Monocyclic benzene moiety
N-substituted imidazole
Vinylogous amide
Azole
Heteroaromatic compound
Imidazole
1,2-aminoalcohol
Lactam
Urea
Secondary alcohol
Azacycle
Secondary aliphatic amine
Secondary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic alcohol
Alcohol
Amine
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	-0.11	ALOGPS
logP	-1.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	131.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.96 m³·mol⁻¹	ChemAxon
Polarizability	39.7 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
DeepCCS	[M+H]+	189.535	30932474
DeepCCS	[M-H]-	187.013	30932474
DeepCCS	[M-2H]-	221.272	30932474
DeepCCS	[M+Na]+	197.337	30932474
AllCCS	[M+H]+	190.4	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	192.9	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	190.2	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Reproterol	CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O	3967.6	Standard polar	33892256
Reproterol	CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O	1956.5	Standard non polar	33892256
Reproterol	CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O	3922.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Reproterol,4TMS,isomer #1	CN1C(=O)C2=C(N=CN2CCCN(CC(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)[Si](C)(C)C)N(C)C1=O	3519.4	Semi standard non polar	33892256
Reproterol,4TMS,isomer #1	CN1C(=O)C2=C(N=CN2CCCN(CC(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)[Si](C)(C)C)N(C)C1=O	3478.2	Standard non polar	33892256
Reproterol,4TMS,isomer #1	CN1C(=O)C2=C(N=CN2CCCN(CC(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)[Si](C)(C)C)N(C)C1=O	3996.0	Standard polar	33892256
Reproterol,4TBDMS,isomer #1	CN1C(=O)C2=C(N=CN2CCCN(CC(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)N(C)C1=O	4345.2	Semi standard non polar	33892256
Reproterol,4TBDMS,isomer #1	CN1C(=O)C2=C(N=CN2CCCN(CC(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)N(C)C1=O	4181.7	Standard non polar	33892256
Reproterol,4TBDMS,isomer #1	CN1C(=O)C2=C(N=CN2CCCN(CC(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)N(C)C1=O	4177.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1923000000-ea7b7ce0451f233af0e9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reproterol GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-05	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 - Reproterol 10V, Positive-QTOF	splash10-00dl-0129000000-8cfc471cc97419694c93	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reproterol 20V, Positive-QTOF	splash10-00di-0958000000-69575ba09403495274fd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reproterol 40V, Positive-QTOF	splash10-0m5r-2910000000-90afb8a85e88a9958113	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reproterol 10V, Negative-QTOF	splash10-000i-0109000000-d9c686b8bd47500f27ba	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reproterol 20V, Negative-QTOF	splash10-004i-0924000000-9fa3e9c057d40138f536	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reproterol 40V, Negative-QTOF	splash10-03di-2900000000-b800680557e5f07beaf6	2017-07-26	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	¹H NMR Spectrum (1D, 1000 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, 200 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	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	¹³C NMR Spectrum (1D, 400 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, 500 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, 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	¹³C NMR Spectrum (1D, 700 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, 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

DB12846

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23898

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Reproterol

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 Reproterol (HMDB0257155)

MOL for HMDB0257155 (Reproterol)

3D MOL for HMDB0257155 (Reproterol)

3D SDF for HMDB0257155 (Reproterol)

3D-SDF for HMDB0257155 (Reproterol)

PDB for HMDB0257155 (Reproterol)

3D PDB for HMDB0257155 (Reproterol)

SMILES for HMDB0257155 (Reproterol)

INCHI for HMDB0257155 (Reproterol)

Structure for HMDB0257155 (Reproterol)

3D Structure for HMDB0257155 (Reproterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra