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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:59:06 UTC

Update Date

2021-09-26 23:11:15 UTC

HMDB ID

HMDB0255957

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Olodaterol

Description

8-(1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl)-2H-1,4-benzoxazine-3,6-diol belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Based on a literature review very few articles have been published on 8-(1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl)-2H-1,4-benzoxazine-3,6-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Olodaterol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Olodaterol 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


  Mrv1652309112117592D          

 28 30  0  0  0  0            999 V2000
   -1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END

HMDB0255957
     RDKit          3D
Olodaterol
 54 56  0  0  0  0  0  0  0  0999 V2000
    7.0190    1.4862   -2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    0.5834   -2.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    0.1112   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    0.4953    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886    0.0122    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -0.8825    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -1.4116    1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -0.6156    1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.7978    2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -1.2907    3.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -0.7831    0.8366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.1763    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -0.4080   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.7885   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    0.2412   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    0.9921    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    1.6030    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983    2.3383    2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4631    1.4758    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845    0.7269   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    0.1148   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -0.6339   -2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.0178   -3.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351   -0.1675   -2.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312   -0.1444   -3.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227    0.6013   -1.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -1.2714   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.7933   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559    2.1534   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908    2.0811   -3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710    0.9109   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    1.1993    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.3654    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -2.4741    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.4225    2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    1.2842    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    1.4092    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    0.7561    3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -0.6955    3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -2.3453    2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -1.3008    3.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -1.7945    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -0.5585    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    0.9131    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    0.0174   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -2.0684   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    1.1150    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    3.3243    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425    1.9521    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860   -0.9415   -4.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407   -2.0653   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1487    1.0612   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -1.9755   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -1.0955   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 21 15  1  0
 26 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END


  Mrv1652309112117592D          

 28 30  0  0  0  0            999 V2000
   -1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255957

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC(C)(C)NCC(O)C2=CC(O)=CC3=C2OCC(=O)N3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)

> <INCHI_KEY>
COUYJEVMBVSIHV-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O5

> <MOLECULAR_WEIGHT>
386.448

> <EXACT_MASS>
386.184171945

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.4730162219266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-8-(1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.1931407006669257

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.67152773937834

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.216616076182115

> <JCHEM_PKA_STRONGEST_BASIC>
9.836146773684892

> <JCHEM_POLAR_SURFACE_AREA>
100.05000000000001

> <JCHEM_REFRACTIVITY>
106.90429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olodaterol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255957
     RDKit          3D
Olodaterol
 54 56  0  0  0  0  0  0  0  0999 V2000
    7.0190    1.4862   -2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    0.5834   -2.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    0.1112   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    0.4953    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886    0.0122    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -0.8825    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -1.4116    1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -0.6156    1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.7978    2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -1.2907    3.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -0.7831    0.8366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.1763    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -0.4080   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.7885   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    0.2412   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    0.9921    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    1.6030    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983    2.3383    2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4631    1.4758    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845    0.7269   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    0.1148   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -0.6339   -2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.0178   -3.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351   -0.1675   -2.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312   -0.1444   -3.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227    0.6013   -1.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -1.2714   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.7933   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559    2.1534   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908    2.0811   -3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710    0.9109   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    1.1993    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.3654    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -2.4741    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.4225    2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    1.2842    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    1.4092    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    0.7561    3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -0.6955    3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -2.3453    2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -1.3008    3.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -1.7945    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -0.5585    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    0.9131    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    0.0174   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -2.0684   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    1.1150    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    3.3243    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425    1.9521    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860   -0.9415   -4.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407   -2.0653   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1487    1.0612   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -1.9755   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -1.0955   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 21 15  1  0
 26 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.437   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.897   5.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   13                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   20                                                       
CONECT   27   18                                                            
CONECT   28   15                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0255957
HETATM    1  C1  UNL     1       7.019   1.486  -2.192  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.970   0.583  -2.337  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.162   0.111  -1.308  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.309   0.495   0.006  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.489   0.012   1.032  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.499  -0.882   0.702  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.617  -1.412   1.746  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.354  -0.616   1.971  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.612   0.798   2.378  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.644  -1.291   3.154  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.505  -0.783   0.837  1.00  0.00           N  
HETATM   12  C10 UNL     1      -0.802  -0.176   0.981  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.647  -0.408  -0.265  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.790  -1.789  -0.457  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.976   0.241  -0.096  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.272   0.992   1.020  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.480   1.603   1.215  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.698   2.338   2.360  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.463   1.476   0.267  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.185   0.727  -0.858  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.968   0.115  -1.050  1.00  0.00           C  
HETATM   22  O4  UNL     1      -3.714  -0.634  -2.193  1.00  0.00           O  
HETATM   23  C18 UNL     1      -4.726  -1.018  -3.109  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.935  -0.168  -2.987  1.00  0.00           C  
HETATM   25  O5  UNL     1      -6.731  -0.144  -3.967  1.00  0.00           O  
HETATM   26  N2  UNL     1      -6.223   0.601  -1.839  1.00  0.00           N  
HETATM   27  C20 UNL     1       3.345  -1.271  -0.608  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.157  -0.793  -1.626  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.956   2.153  -1.320  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.091   2.081  -3.143  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.971   0.911  -2.133  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.089   1.199   0.260  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.671   0.365   2.043  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.301  -2.474   1.563  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.160  -1.422   2.727  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.650   1.284   2.609  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.121   1.409   1.630  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.168   0.756   3.352  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.204  -0.696   3.514  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.393  -2.345   2.925  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.412  -1.301   3.973  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.381  -1.795   0.669  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.365  -0.559   1.835  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.633   0.913   1.059  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.171   0.017  -1.173  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.668  -2.068  -0.141  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.520   1.115   1.792  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.469   3.324   2.340  1.00  0.00           H  
HETATM   49  H21 UNL     1      -6.443   1.952   0.392  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.386  -0.942  -4.170  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.041  -2.065  -2.887  1.00  0.00           H  
HETATM   52  H24 UNL     1      -7.149   1.061  -1.704  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.574  -1.976  -0.903  1.00  0.00           H  
HETATM   54  H26 UNL     1       4.041  -1.095  -2.658  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   27
CONECT    7    8   34   35
CONECT    8    9   10   11
CONECT    9   36   37   38
CONECT   10   39   40   41
CONECT   11   12   42
CONECT   12   13   43   44
CONECT   13   14   15   45
CONECT   14   46
CONECT   15   16   16   21
CONECT   16   17   47
CONECT   17   18   19   19
CONECT   18   48
CONECT   19   20   49
CONECT   20   21   21   26
CONECT   21   22
CONECT   22   23
CONECT   23   24   50   51
CONECT   24   25   25   26
CONECT   26   52
CONECT   27   28   28   53
CONECT   28   54
END

HMDB0255957
     RDKit          3D
Olodaterol
 54 56  0  0  0  0  0  0  0  0999 V2000
    7.0190    1.4862   -2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    0.5834   -2.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    0.1112   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    0.4953    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886    0.0122    1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -0.8825    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -1.4116    1.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -0.6156    1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.7978    2.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -1.2907    3.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -0.7831    0.8366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.1763    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -0.4080   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.7885   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    0.2412   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    0.9921    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    1.6030    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983    2.3383    2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4631    1.4758    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1845    0.7269   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    0.1148   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -0.6339   -2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.0178   -3.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351   -0.1675   -2.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7312   -0.1444   -3.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2227    0.6013   -1.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -1.2714   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.7933   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559    2.1534   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908    2.0811   -3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710    0.9109   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    1.1993    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.3654    2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -2.4741    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.4225    2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    1.2842    2.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    1.4092    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    0.7561    3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -0.6955    3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -2.3453    2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -1.3008    3.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -1.7945    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -0.5585    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    0.9131    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    0.0174   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -2.0684   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    1.1150    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    3.3243    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4425    1.9521    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860   -0.9415   -4.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407   -2.0653   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1487    1.0612   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -1.9755   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -1.0955   -2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 21 15  1  0
 26 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆N₂O₅

Average Molecular Weight

386.448

Monoisotopic Molecular Weight

386.184171945

IUPAC Name

6-hydroxy-8-(1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

Traditional Name

olodaterol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC(C)(C)NCC(O)C2=CC(O)=CC3=C2OCC(=O)N3)C=C1

InChI Identifier

InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)

InChI Key

COUYJEVMBVSIHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Benzoxazinones

Direct Parent

Benzoxazinones

Alternative Parents

Substituents

Benzoxazinone
Amphetamine or derivatives
Benzomorpholine
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxazinane
Amino acid or derivatives
1,2-aminoalcohol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Oxacycle
Azacycle
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Carbonyl group
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Organooxygen compound
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	2.02	ALOGPS
logP	1.19	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	9.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	100.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.9 m³·mol⁻¹	ChemAxon
Polarizability	41.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.812	30932474
DeepCCS	[M-H]-	192.454	30932474
DeepCCS	[M-2H]-	226.182	30932474
DeepCCS	[M+Na]+	201.411	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Olodaterol	COC1=CC=C(CC(C)(C)NCC(O)C2=CC(O)=CC3=C2OCC(=O)N3)C=C1	4495.8	Standard polar	33892256
Olodaterol	COC1=CC=C(CC(C)(C)NCC(O)C2=CC(O)=CC3=C2OCC(=O)N3)C=C1	3365.4	Standard non polar	33892256
Olodaterol	COC1=CC=C(CC(C)(C)NCC(O)C2=CC(O)=CC3=C2OCC(=O)N3)C=C1	3542.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Olodaterol,3TMS,isomer #1	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC3=C2OCC(=O)N3)[Si](C)(C)C)C=C1	3479.3	Semi standard non polar	33892256
Olodaterol,3TMS,isomer #1	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC3=C2OCC(=O)N3)[Si](C)(C)C)C=C1	3233.8	Standard non polar	33892256
Olodaterol,3TMS,isomer #1	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC3=C2OCC(=O)N3)[Si](C)(C)C)C=C1	4123.4	Standard polar	33892256
Olodaterol,3TMS,isomer #2	COC1=CC=C(CC(C)(C)NCC(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C)C=C1	3146.1	Semi standard non polar	33892256
Olodaterol,3TMS,isomer #2	COC1=CC=C(CC(C)(C)NCC(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C)C=C1	2989.7	Standard non polar	33892256
Olodaterol,3TMS,isomer #2	COC1=CC=C(CC(C)(C)NCC(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C)C=C1	3790.7	Standard polar	33892256
Olodaterol,3TMS,isomer #3	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C)C2=CC(O)=CC3=C2OCC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3240.6	Semi standard non polar	33892256
Olodaterol,3TMS,isomer #3	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C)C2=CC(O)=CC3=C2OCC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3190.7	Standard non polar	33892256
Olodaterol,3TMS,isomer #3	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C)C2=CC(O)=CC3=C2OCC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3979.9	Standard polar	33892256
Olodaterol,3TMS,isomer #4	COC1=CC=C(CC(C)(C)N(CC(O)C2=CC(O[Si](C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3273.5	Semi standard non polar	33892256
Olodaterol,3TMS,isomer #4	COC1=CC=C(CC(C)(C)N(CC(O)C2=CC(O[Si](C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3203.0	Standard non polar	33892256
Olodaterol,3TMS,isomer #4	COC1=CC=C(CC(C)(C)N(CC(O)C2=CC(O[Si](C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3971.0	Standard polar	33892256
Olodaterol,4TMS,isomer #1	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3285.1	Semi standard non polar	33892256
Olodaterol,4TMS,isomer #1	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3111.4	Standard non polar	33892256
Olodaterol,4TMS,isomer #1	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C)[Si](C)(C)C)C=C1	3702.4	Standard polar	33892256
Olodaterol,3TBDMS,isomer #1	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2OCC(=O)N3)[Si](C)(C)C(C)(C)C)C=C1	4196.9	Semi standard non polar	33892256
Olodaterol,3TBDMS,isomer #1	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2OCC(=O)N3)[Si](C)(C)C(C)(C)C)C=C1	3769.3	Standard non polar	33892256
Olodaterol,3TBDMS,isomer #1	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2OCC(=O)N3)[Si](C)(C)C(C)(C)C)C=C1	4226.4	Standard polar	33892256
Olodaterol,3TBDMS,isomer #2	COC1=CC=C(CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C(C)(C)C)C=C1	3804.9	Semi standard non polar	33892256
Olodaterol,3TBDMS,isomer #2	COC1=CC=C(CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C(C)(C)C)C=C1	3519.0	Standard non polar	33892256
Olodaterol,3TBDMS,isomer #2	COC1=CC=C(CC(C)(C)NCC(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C(C)(C)C)C=C1	3954.0	Standard polar	33892256
Olodaterol,3TBDMS,isomer #3	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC(O)=CC3=C2OCC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3976.1	Semi standard non polar	33892256
Olodaterol,3TBDMS,isomer #3	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC(O)=CC3=C2OCC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3696.5	Standard non polar	33892256
Olodaterol,3TBDMS,isomer #3	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC(O)=CC3=C2OCC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4077.4	Standard polar	33892256
Olodaterol,3TBDMS,isomer #4	COC1=CC=C(CC(C)(C)N(CC(O)C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4027.3	Semi standard non polar	33892256
Olodaterol,3TBDMS,isomer #4	COC1=CC=C(CC(C)(C)N(CC(O)C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3686.7	Standard non polar	33892256
Olodaterol,3TBDMS,isomer #4	COC1=CC=C(CC(C)(C)N(CC(O)C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4081.8	Standard polar	33892256
Olodaterol,4TBDMS,isomer #1	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4207.7	Semi standard non polar	33892256
Olodaterol,4TBDMS,isomer #1	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3756.7	Standard non polar	33892256
Olodaterol,4TBDMS,isomer #1	COC1=CC=C(CC(C)(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2OCC(=O)N3[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3927.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-3933000000-8910f76b24a7bd42eeb5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Olodaterol GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	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

7976103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9800339

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 Olodaterol (HMDB0255957)

MOL for HMDB0255957 (Olodaterol)

3D MOL for HMDB0255957 (Olodaterol)

3D SDF for HMDB0255957 (Olodaterol)

3D-SDF for HMDB0255957 (Olodaterol)

PDB for HMDB0255957 (Olodaterol)

3D PDB for HMDB0255957 (Olodaterol)

SMILES for HMDB0255957 (Olodaterol)

INCHI for HMDB0255957 (Olodaterol)

Structure for HMDB0255957 (Olodaterol)

3D Structure for HMDB0255957 (Olodaterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra