Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:14:45 UTC

Update Date

2021-09-14 14:57:28 UTC

HMDB ID

HMDB0061045

Secondary Accession Numbers

HMDB61045

Metabolite Identification

Common Name

alpha-hydroxysalmeterol

Description

alpha-hydroxysalmeterol is a metabolite of salmeterol. Salmeterol is a long-acting beta2-adrenergic receptor agonist drug that is currently prescribed for the treatment of asthma and chronic obstructive pulmonary disease(COPD). It is currently available as a dry powder inhaler that releases a powdered form of the drug. Before 2008, it was also available as a metered-dose inhaler (MDI). (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 07091309142D          

 31 32  0  0  0  0            999 V2000
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    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
   -1.4289    0.8250    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
  -10.7171    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  1  0  0  0  0
 24 22  2  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 15  1  0  0  0  0
 31 16  1  0  0  0  0
M  END

HMDB0061045
     RDKit          3D
alpha-hydroxysalmeterol
 68 69  0  0  0  0  0  0  0  0999 V2000
   -9.2901    1.2259    0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3560   -0.1586    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9522   -0.6560    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696    0.1812    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -0.2785    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    0.6567    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    1.7528    1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    1.0633   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    2.0279   -0.8968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.6520   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    0.6618   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    0.0542   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    0.8054   -2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    1.8367   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    1.3174   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.3217   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    0.7408   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699   -0.3583   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.1986   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   -0.7468   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661   -1.9204   -1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974   -1.0600    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431   -0.3667    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286   -0.6498    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826   -1.6222    3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405   -2.3067    2.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459   -2.0340    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167   -1.6355    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4783   -2.4882    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7603   -2.0034    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8149   -2.8970    1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2606    1.4411   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8862   -0.3919    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9298   -0.6143    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.2358    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    0.0845    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882    2.5900    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    0.1559   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759    1.5364   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    2.5577   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    1.1779    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    2.5829   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.1475   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -0.1871   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.7805   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.5652   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.0712   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.3161   -3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    2.2790   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.7222   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    2.2202    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    1.0011    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    0.9258   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    1.6159   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -1.2755   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -0.5381    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    1.0699   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    0.5397   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -0.2261   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -1.6476   -2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1416    0.3918    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469   -0.1288    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -1.8775    4.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281   -3.0597    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -2.5671    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -1.9996    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -3.5452    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7655   -2.5729    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 27 22  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 31 68  1  0
M  END

  Mrv0541 07091309142D          

 31 32  0  0  0  0            999 V2000
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    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
   -1.4289    0.8250    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
  -10.7171    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  1  0  0  0  0
 24 22  2  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 15  1  0  0  0  0
 31 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061045

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCC(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO5/c27-19-22-17-21(12-13-24(22)29)25(30)18-26-14-6-1-2-7-15-31-16-8-11-23(28)20-9-4-3-5-10-20/h3-5,9-10,12-13,17,23,25-30H,1-2,6-8,11,14-16,18-19H2

> <INCHI_KEY>
PGRMEHUQIPZHKM-UHFFFAOYSA-N

> <FORMULA>
C25H37NO5

> <MOLECULAR_WEIGHT>
431.565

> <EXACT_MASS>
431.267173299

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.351690778470115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1-hydroxy-2-{[6-(4-hydroxy-4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.383870874517355

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.00421456506627

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.116008784344588

> <JCHEM_PKA_STRONGEST_BASIC>
9.404288871030907

> <JCHEM_POLAR_SURFACE_AREA>
102.18

> <JCHEM_REFRACTIVITY>
123.90589999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1-hydroxy-2-{[6-(4-hydroxy-4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061045
     RDKit          3D
alpha-hydroxysalmeterol
 68 69  0  0  0  0  0  0  0  0999 V2000
   -9.2901    1.2259    0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3560   -0.1586    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9522   -0.6560    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696    0.1812    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -0.2785    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    0.6567    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    1.7528    1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    1.0633   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    2.0279   -0.8968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.6520   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    0.6618   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    0.0542   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    0.8054   -2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    1.8367   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    1.3174   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.3217   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    0.7408   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699   -0.3583   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.1986   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   -0.7468   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661   -1.9204   -1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974   -1.0600    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431   -0.3667    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286   -0.6498    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826   -1.6222    3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405   -2.3067    2.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459   -2.0340    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167   -1.6355    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4783   -2.4882    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7603   -2.0034    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8149   -2.8970    1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2606    1.4411   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8862   -0.3919    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9298   -0.6143    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.2358    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    0.0845    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882    2.5900    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    0.1559   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759    1.5364   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    2.5577   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    1.1779    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    2.5829   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.1475   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -0.1871   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.7805   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.5652   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.0712   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.3161   -3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    2.2790   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.7222   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    2.2202    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    1.0011    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    0.9258   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    1.6159   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -1.2755   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -0.5381    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    1.0699   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    0.5397   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -0.2261   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -1.6476   -2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1416    0.3918    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469   -0.1288    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -1.8775    4.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281   -3.0597    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -2.5671    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -1.9996    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -3.5452    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7655   -2.5729    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 27 22  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 31 68  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -22.673   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.339   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.338   2.310   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -18.672   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    1   14                                                       
CONECT    7    2   15                                                       
CONECT    8   11   16                                                       
CONECT    9    4   20                                                       
CONECT   10    5   20                                                       
CONECT   11    8   23                                                       
CONECT   12   13   21                                                       
CONECT   13   12   24                                                       
CONECT   14    6   26                                                       
CONECT   15    7   31                                                       
CONECT   16    8   31                                                       
CONECT   17   21   22                                                       
CONECT   18   25   26                                                       
CONECT   19   22   27                                                       
CONECT   20    9   10   23                                                  
CONECT   21   12   17   25                                                  
CONECT   22   17   19   24                                                  
CONECT   23   11   20   28                                                  
CONECT   24   13   22   29                                                  
CONECT   25   18   21   30                                                  
CONECT   26   14   18                                                       
CONECT   27   19                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0061045
HETATM    1  O1  UNL     1      -9.290   1.226   0.807  1.00  0.00           O  
HETATM    2  C1  UNL     1      -9.356  -0.159   1.018  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.952  -0.656   1.092  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.870   0.181   0.963  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.569  -0.278   1.029  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.405   0.657   0.888  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.685   1.753   1.705  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.361   1.063  -0.558  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.404   2.028  -0.897  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.007   1.652  -0.826  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.764   0.662  -1.911  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.451   0.054  -2.093  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.750   0.805  -2.445  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.253   1.837  -1.506  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.562   1.317  -0.134  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.500   0.322  -0.061  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.716   0.741  -0.548  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.770  -0.358  -0.429  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.047   0.199  -0.990  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.203  -0.747  -0.966  1.00  0.00           C  
HETATM   21  O4  UNL     1       6.966  -1.920  -1.706  1.00  0.00           O  
HETATM   22  C17 UNL     1       7.597  -1.060   0.411  1.00  0.00           C  
HETATM   23  C18 UNL     1       8.643  -0.367   0.989  1.00  0.00           C  
HETATM   24  C19 UNL     1       9.029  -0.650   2.280  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.383  -1.622   3.011  1.00  0.00           C  
HETATM   26  C21 UNL     1       7.340  -2.307   2.422  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.946  -2.034   1.135  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.417  -1.635   1.234  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.478  -2.488   1.365  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.760  -2.003   1.294  1.00  0.00           C  
HETATM   31  O5  UNL     1      -8.815  -2.897   1.432  1.00  0.00           O  
HETATM   32  H1  UNL     1      -9.261   1.441  -0.168  1.00  0.00           H  
HETATM   33  H2  UNL     1      -9.886  -0.392   1.965  1.00  0.00           H  
HETATM   34  H3  UNL     1      -9.930  -0.614   0.192  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.042   1.236   0.804  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.517   0.084   1.218  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.388   2.590   1.294  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.379   0.156  -1.183  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.376   1.536  -0.751  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.584   2.558  -1.761  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.743   1.178   0.136  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.432   2.583  -0.919  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.107   1.147  -2.899  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.516  -0.187  -1.809  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.588  -0.780  -2.860  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.245  -0.565  -1.152  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.616   0.071  -2.614  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.646   1.316  -3.473  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.231   2.279  -1.956  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.629   2.722  -1.444  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.888   2.220   0.472  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.618   1.001   0.402  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.617   0.926  -1.637  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.099   1.616  -0.002  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.457  -1.275  -0.943  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.867  -0.538   0.678  1.00  0.00           H  
HETATM   57  H26 UNL     1       6.323   1.070  -0.356  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.811   0.540  -2.033  1.00  0.00           H  
HETATM   59  H28 UNL     1       8.062  -0.226  -1.479  1.00  0.00           H  
HETATM   60  H29 UNL     1       6.872  -1.648  -2.640  1.00  0.00           H  
HETATM   61  H30 UNL     1       9.142   0.392   0.409  1.00  0.00           H  
HETATM   62  H31 UNL     1       9.847  -0.129   2.773  1.00  0.00           H  
HETATM   63  H32 UNL     1       8.651  -1.877   4.027  1.00  0.00           H  
HETATM   64  H33 UNL     1       6.828  -3.060   2.966  1.00  0.00           H  
HETATM   65  H34 UNL     1       6.123  -2.567   0.649  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.399  -2.000   1.287  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.289  -3.545   1.524  1.00  0.00           H  
HETATM   68  H37 UNL     1      -9.765  -2.573   1.384  1.00  0.00           H  
CONECT    1    2   32
CONECT    2    3   33   34
CONECT    3    4    4   30
CONECT    4    5   35
CONECT    5    6   28   28
CONECT    6    7    8   36
CONECT    7   37
CONECT    8    9   38   39
CONECT    9   10   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21   22   59
CONECT   21   60
CONECT   22   23   23   27
CONECT   23   24   61
CONECT   24   25   25   62
CONECT   25   26   63
CONECT   26   27   27   64
CONECT   27   65
CONECT   28   29   66
CONECT   29   30   30   67
CONECT   30   31
CONECT   31   68
END

HMDB0061045
     RDKit          3D
alpha-hydroxysalmeterol
 68 69  0  0  0  0  0  0  0  0999 V2000
   -9.2901    1.2259    0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3560   -0.1586    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9522   -0.6560    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696    0.1812    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -0.2785    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    0.6567    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    1.7528    1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    1.0633   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    2.0279   -0.8968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.6520   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    0.6618   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    0.0542   -2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    0.8054   -2.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    1.8367   -1.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    1.3174   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.3217   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    0.7408   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699   -0.3583   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.1986   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   -0.7468   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661   -1.9204   -1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974   -1.0600    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431   -0.3667    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286   -0.6498    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3826   -1.6222    3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405   -2.3067    2.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459   -2.0340    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167   -1.6355    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4783   -2.4882    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7603   -2.0034    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8149   -2.8970    1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2606    1.4411   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8862   -0.3919    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9298   -0.6143    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.2358    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    0.0845    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882    2.5900    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    0.1559   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759    1.5364   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    2.5577   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    1.1779    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    2.5829   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.1475   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -0.1871   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.7805   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.5652   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.0712   -2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.3161   -3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    2.2790   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.7222   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883    2.2202    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    1.0011    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    0.9258   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    1.6159   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -1.2755   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670   -0.5381    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    1.0699   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    0.5397   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -0.2261   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -1.6476   -2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1416    0.3918    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469   -0.1288    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -1.8775    4.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281   -3.0597    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -2.5671    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3989   -1.9996    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -3.5452    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7655   -2.5729    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 27 22  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 31 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Hydroxysalmeterol	Generator
Α-hydroxysalmeterol	Generator

Chemical Formula

C₂₅H₃₇NO₅

Average Molecular Weight

431.565

Monoisotopic Molecular Weight

431.267173299

IUPAC Name

4-(1-hydroxy-2-{[6-(4-hydroxy-4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol

Traditional Name

4-(1-hydroxy-2-{[6-(4-hydroxy-4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol

CAS Registry Number

Not Available

SMILES

OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCC(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H37NO5/c27-19-22-17-21(12-13-24(22)29)25(30)18-26-14-6-1-2-7-15-31-16-8-11-23(28)20-9-4-3-5-10-20/h3-5,9-10,12-13,17,23,25-30H,1-2,6-8,11,14-16,18-19H2

InChI Key

PGRMEHUQIPZHKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl alcohols

Direct Parent

Benzyl alcohols

Alternative Parents

Substituents

Benzyl alcohol
Phenol
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Secondary alcohol
1,2-aminoalcohol
Dialkyl ether
Secondary aliphatic amine
Ether
Secondary amine
Amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aromatic alcohol
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061045)

Organ

Kidney (HMDB: HMDB0061045)
Liver (HMDB: HMDB0061045)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061045)

Cellular substructure

Cytoplasm (HMDB: HMDB0061045)
Membrane (HMDB: HMDB0061045)

Source

Endogenous

Endogenous (HMDB: HMDB0061045)

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
Water Solubility	0.0047 g/L	ALOGPS
logP	2.36	ALOGPS
logP	2.38	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	10.12	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	102.18 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	123.91 m³·mol⁻¹	ChemAxon
Polarizability	50.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.939	31661259
DarkChem	[M-H]-	196.209	31661259
DeepCCS	[M+H]+	205.884	30932474
DeepCCS	[M-H]-	203.196	30932474
DeepCCS	[M-2H]-	237.93	30932474
DeepCCS	[M+Na]+	213.281	30932474
AllCCS	[M+H]+	205.1	32859911
AllCCS	[M+H-H2O]+	203.0	32859911
AllCCS	[M+NH4]+	207.0	32859911
AllCCS	[M+Na]+	207.5	32859911
AllCCS	[M-H]-	197.0	32859911
AllCCS	[M+Na-2H]-	198.7	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-hydroxysalmeterol	OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCC(O)C1=CC=CC=C1	4094.1	Standard polar	33892256
alpha-hydroxysalmeterol	OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCC(O)C1=CC=CC=C1	3079.4	Standard non polar	33892256
alpha-hydroxysalmeterol	OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCC(O)C1=CC=CC=C1	3737.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-hydroxysalmeterol,1TMS,isomer #1	C[Si](C)(C)OCC1=CC(C(O)CNCCCCCCOCCCC(O)C2=CC=CC=C2)=CC=C1O	3748.2	Semi standard non polar	33892256
alpha-hydroxysalmeterol,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(O)CNCCCCCCOCCCC(O)C2=CC=CC=C2)C=C1CO	3717.7	Semi standard non polar	33892256
alpha-hydroxysalmeterol,1TMS,isomer #3	C[Si](C)(C)OC(CNCCCCCCOCCCC(O)C1=CC=CC=C1)C1=CC=C(O)C(CO)=C1	3712.0	Semi standard non polar	33892256
alpha-hydroxysalmeterol,1TMS,isomer #4	C[Si](C)(C)OC(CCCOCCCCCCNCC(O)C1=CC=C(O)C(CO)=C1)C1=CC=CC=C1	3658.4	Semi standard non polar	33892256
alpha-hydroxysalmeterol,1TMS,isomer #5	C[Si](C)(C)N(CCCCCCOCCCC(O)C1=CC=CC=C1)CC(O)C1=CC=C(O)C(CO)=C1	3831.8	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TMS,isomer #1	C[Si](C)(C)OCC1=CC(C(CNCCCCCCOCCCC(O)C2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O	3654.6	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TMS,isomer #10	C[Si](C)(C)OC(CCCOCCCCCCN(CC(O)C1=CC=C(O)C(CO)=C1)[Si](C)(C)C)C1=CC=CC=C1	3690.0	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TMS,isomer #2	C[Si](C)(C)OCC1=CC(C(O)CNCCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)=CC=C1O	3618.6	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TMS,isomer #3	C[Si](C)(C)OCC1=CC(C(O)CNCCCCCCOCCCC(O)C2=CC=CC=C2)=CC=C1O[Si](C)(C)C	3722.5	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TMS,isomer #4	C[Si](C)(C)OCC1=CC(C(O)CN(CCCCCCOCCCC(O)C2=CC=CC=C2)[Si](C)(C)C)=CC=C1O	3792.2	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C(CNCCCCCCOCCCC(O)C2=CC=CC=C2)O[Si](C)(C)C)C=C1CO	3592.5	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C(O)CNCCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)C=C1CO	3567.3	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C(O)CN(CCCCCCOCCCC(O)C2=CC=CC=C2)[Si](C)(C)C)C=C1CO	3767.8	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TMS,isomer #8	C[Si](C)(C)OC(CCCOCCCCCCNCC(O[Si](C)(C)C)C1=CC=C(O)C(CO)=C1)C1=CC=CC=C1	3547.8	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TMS,isomer #9	C[Si](C)(C)OC(CN(CCCCCCOCCCC(O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C(O)C(CO)=C1	3772.4	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TMS,isomer #1	C[Si](C)(C)OCC1=CC(C(CNCCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O	3470.2	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TMS,isomer #10	C[Si](C)(C)OC(CCCOCCCCCCN(CC(O[Si](C)(C)C)C1=CC=C(O)C(CO)=C1)[Si](C)(C)C)C1=CC=CC=C1	3637.5	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TMS,isomer #2	C[Si](C)(C)OCC1=CC(C(CNCCCCCCOCCCC(O)C2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3538.2	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TMS,isomer #3	C[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCC(O)C2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3737.6	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TMS,isomer #4	C[Si](C)(C)OCC1=CC(C(O)CNCCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)=CC=C1O[Si](C)(C)C	3510.7	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TMS,isomer #5	C[Si](C)(C)OCC1=CC(C(O)CN(CCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)[Si](C)(C)C)=CC=C1O	3643.1	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TMS,isomer #6	C[Si](C)(C)OCC1=CC(C(O)CN(CCCCCCOCCCC(O)C2=CC=CC=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3743.2	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C(CNCCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)O[Si](C)(C)C)C=C1CO	3399.6	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C(CN(CCCCCCOCCCC(O)C2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)C=C1CO	3712.3	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C(O)CN(CCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)[Si](C)(C)C)C=C1CO	3629.6	Semi standard non polar	33892256
alpha-hydroxysalmeterol,4TMS,isomer #1	C[Si](C)(C)OCC1=CC(C(CNCCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3396.4	Semi standard non polar	33892256
alpha-hydroxysalmeterol,4TMS,isomer #2	C[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3613.5	Semi standard non polar	33892256
alpha-hydroxysalmeterol,4TMS,isomer #3	C[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCC(O)C2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3714.1	Semi standard non polar	33892256
alpha-hydroxysalmeterol,4TMS,isomer #4	C[Si](C)(C)OCC1=CC(C(O)CN(CCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3615.2	Semi standard non polar	33892256
alpha-hydroxysalmeterol,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C(CN(CCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)C=C1CO	3590.6	Semi standard non polar	33892256
alpha-hydroxysalmeterol,5TMS,isomer #1	C[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3597.8	Semi standard non polar	33892256
alpha-hydroxysalmeterol,5TMS,isomer #1	C[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3258.2	Standard non polar	33892256
alpha-hydroxysalmeterol,5TMS,isomer #1	C[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCC(O[Si](C)(C)C)C2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3797.4	Standard polar	33892256
alpha-hydroxysalmeterol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(C(O)CNCCCCCCOCCCC(O)C2=CC=CC=C2)=CC=C1O	4011.9	Semi standard non polar	33892256
alpha-hydroxysalmeterol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CNCCCCCCOCCCC(O)C2=CC=CC=C2)C=C1CO	3979.2	Semi standard non polar	33892256
alpha-hydroxysalmeterol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CNCCCCCCOCCCC(O)C1=CC=CC=C1)C1=CC=C(O)C(CO)=C1	3968.7	Semi standard non polar	33892256
alpha-hydroxysalmeterol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCCOCCCCCCNCC(O)C1=CC=C(O)C(CO)=C1)C1=CC=CC=C1	3925.3	Semi standard non polar	33892256
alpha-hydroxysalmeterol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCCCCOCCCC(O)C1=CC=CC=C1)CC(O)C1=CC=C(O)C(CO)=C1	4036.6	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(C(CNCCCCCCOCCCC(O)C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4088.3	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(CCCOCCCCCCN(CC(O)C1=CC=C(O)C(CO)=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4165.6	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(C(O)CNCCCCCCOCCCC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=CC=C1O	4089.6	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC(C(O)CNCCCCCCOCCCC(O)C2=CC=CC=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4181.8	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC(C(O)CN(CCCCCCOCCCC(O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	4249.9	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CNCCCCCCOCCCC(O)C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1CO	4045.0	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CNCCCCCCOCCCC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)C=C1CO	4037.5	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CN(CCCCCCOCCCC(O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1CO	4226.0	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CCCOCCCCCCNCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(CO)=C1)C1=CC=CC=C1	3983.6	Semi standard non polar	33892256
alpha-hydroxysalmeterol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(CN(CCCCCCOCCCC(O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(CO)=C1	4241.1	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(C(CNCCCCCCOCCCC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4081.0	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(CCCOCCCCCCN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C(CO)=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4345.5	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(C(CNCCCCCCOCCCC(O)C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4176.1	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCC(O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4439.9	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC(C(O)CNCCCCCCOCCCC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4191.6	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1=CC(C(O)CN(CCCCCCOCCCC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	4358.9	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1=CC(C(O)CN(CCCCCCOCCCC(O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4439.4	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CNCCCCCCOCCCC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1CO	4041.8	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN(CCCCCCOCCCC(O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1CO	4411.5	Semi standard non polar	33892256
alpha-hydroxysalmeterol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)CN(CCCCCCOCCCC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1CO	4350.4	Semi standard non polar	33892256
alpha-hydroxysalmeterol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(C(CNCCCCCCOCCCC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4211.7	Semi standard non polar	33892256
alpha-hydroxysalmeterol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4538.6	Semi standard non polar	33892256
alpha-hydroxysalmeterol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC(C(CN(CCCCCCOCCCC(O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4615.1	Semi standard non polar	33892256
alpha-hydroxysalmeterol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC(C(O)CN(CCCCCCOCCCC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4558.9	Semi standard non polar	33892256
alpha-hydroxysalmeterol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C(CN(CCCCCCOCCCC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1CO	4512.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-hydroxysalmeterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0920100000-b8f53f5c8b3742da2995	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-hydroxysalmeterol GC-MS (3 TMS) - 70eV, Positive	splash10-004i-0931021000-26f8fa61f4352e205347	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-hydroxysalmeterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-hydroxysalmeterol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-hydroxysalmeterol 10V, Positive-QTOF	splash10-03dj-0125900000-31faa068dcec6b250496	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-hydroxysalmeterol 20V, Positive-QTOF	splash10-0002-1985300000-bda16456125760951604	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-hydroxysalmeterol 40V, Positive-QTOF	splash10-052b-3921000000-d9d5dde4f57864cbdea2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-hydroxysalmeterol 10V, Negative-QTOF	splash10-01q9-0111900000-d176f76ce57dbea632ec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-hydroxysalmeterol 20V, Negative-QTOF	splash10-03e9-1696700000-aeddb71f7677fc617d8d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-hydroxysalmeterol 40V, Negative-QTOF	splash10-01dl-3930000000-5a168b8754e850d04a64	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-hydroxysalmeterol 10V, Negative-QTOF	splash10-03ec-0302900000-c4b8283c340d9be447ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-hydroxysalmeterol 20V, Negative-QTOF	splash10-01ql-1809500000-b3931d7916fef375c39b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-hydroxysalmeterol 40V, Negative-QTOF	splash10-003r-4809400000-ff075fc01eabdc38012a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-hydroxysalmeterol 10V, Positive-QTOF	splash10-01qa-1208900000-2788b9ed2dbc93acae3e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-hydroxysalmeterol 20V, Positive-QTOF	splash10-0002-0349200000-cd9e0e4774ba7a50ca50	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-hydroxysalmeterol 40V, Positive-QTOF	splash10-0059-4910000000-dbb10c09394444f58182	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

197627

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

Not Available

Showing metabocard for alpha-hydroxysalmeterol (HMDB0061045)

MOL for HMDB0061045 (alpha-hydroxysalmeterol)

3D MOL for HMDB0061045 (alpha-hydroxysalmeterol)

3D SDF for HMDB0061045 (alpha-hydroxysalmeterol)

3D-SDF for HMDB0061045 (alpha-hydroxysalmeterol)

PDB for HMDB0061045 (alpha-hydroxysalmeterol)

3D PDB for HMDB0061045 (alpha-hydroxysalmeterol)

SMILES for HMDB0061045 (alpha-hydroxysalmeterol)

INCHI for HMDB0061045 (alpha-hydroxysalmeterol)

Structure for HMDB0061045 (alpha-hydroxysalmeterol)

3D Structure for HMDB0061045 (alpha-hydroxysalmeterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra