Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-07-09 16:12:39 UTC

Update Date

2021-09-14 15:42:08 UTC

HMDB ID

HMDB0061015

Secondary Accession Numbers

HMDB61015

Metabolite Identification

Common Name

ortho-hydroxyatorvastatin

Description

ortho-hydroxyatorvastatin is a metabolite of atorvastatin. Atorvastatin, marketed by Pfizer as a calcium salt under the trade name Lipitor, is a member of the drug class known as statins, used for lowering blood cholesterol. It also stabilizes plaque and prevents strokes through anti-inflammatory and other mechanisms. Like all statins, atorvastatin works by inhibiting HMG-CoA reductase, an enzyme found in liver tissue that plays a key role in production of cholesterol in the body. (Wikipedia)

Structure

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

  Mrv0541 07091309122D          

 42 45  0  0  0  0            999 V2000
   -2.6663   -1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389    3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4267    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    2.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2707    1.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7857    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    3.5361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    1.3662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    0.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   -0.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  2  0  0  0  0
 27 11  2  0  0  0  0
 27 26  1  0  0  0  0
 28 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
 31 30  2  0  0  0  0
 32 22  1  0  0  0  0
 32 29  2  0  0  0  0
 33 30  1  0  0  0  0
 34 23  1  0  0  0  0
 35 26  1  4  0  0  0
 35 33  2  0  0  0  0
 36 17  1  0  0  0  0
 36 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
 42 33  1  0  0  0  0
M  END

HMDB0061015
     RDKit          3D
<i>ortho</i>-hydroxyatorvastatin
 77 80  0  0  0  0  0  0  0  0999 V2000
    1.2758   -2.9623    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -2.4749    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -2.9493   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.0515    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -0.5549    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.3335    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -2.7103    0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -0.7086    0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -1.3671    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374   -1.5728    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2333   -2.2157    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6020   -2.6449   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146   -2.4446   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6098   -1.7955   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.5589   -2.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    0.8096    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    1.6913    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    1.7696    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    2.5982    1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851    3.3543    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    3.2844   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    2.4410   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    1.1435    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    2.4899    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    3.3775   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    4.6703   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    5.0826    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    6.3473    1.0175 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    4.2030    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    2.9308    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -0.0263    0.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0260    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.1508   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    0.2020   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.2873    0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -1.0985   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -1.0800    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470   -0.0757    0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079   -1.0251   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2716   -1.0149   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748   -0.1394   -0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131   -1.9958   -1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -2.7903    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -2.5847   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -4.1085    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -3.0722    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -2.9748   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -2.1250   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -3.9249   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -3.2932    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428   -1.2396    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8995   -2.4024    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5466   -3.1611   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871   -2.7736   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -1.8865   -3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    1.1791    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821    2.7003    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8428    3.9944    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    3.8634   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    2.4018   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    3.0949   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    5.3381   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    4.5485    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    2.2300    2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.7262    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    1.0014    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    1.0868   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.6730   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    0.3550   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    2.0902   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -1.9082   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -1.4053    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271   -2.0474    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    0.7196    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -1.9147   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146   -0.0773   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005   -2.5737   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 31  4  1  0
 14  9  1  0
 22 17  1  0
 30 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 25 61  1  0
 26 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 39 76  1  0
 42 77  1  0
M  END

  Mrv0541 07091309122D          

 42 45  0  0  0  0            999 V2000
   -2.6663   -1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389    3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4267    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    2.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2707    1.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7857    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    3.5361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    1.3662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    0.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   -0.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  2  0  0  0  0
 27 11  2  0  0  0  0
 27 26  1  0  0  0  0
 28 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
 31 30  2  0  0  0  0
 32 22  1  0  0  0  0
 32 29  2  0  0  0  0
 33 30  1  0  0  0  0
 34 23  1  0  0  0  0
 35 26  1  4  0  0  0
 35 33  2  0  0  0  0
 36 17  1  0  0  0  0
 36 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
 42 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061015

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)

> <INCHI_KEY>
CZBPKFICAYVHHM-UHFFFAOYSA-N

> <FORMULA>
C33H35FN2O6

> <MOLECULAR_WEIGHT>
574.6392

> <EXACT_MASS>
574.247915067

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
61.04191688069793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)-C-hydroxycarbonimidoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
6.461038115666667

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.7135702730853914

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.353168027119802

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5064799293756482

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
160.93440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)-C-hydroxycarbonimidoyl]-5-isopropyl-3-phenylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061015
     RDKit          3D
<i>ortho</i>-hydroxyatorvastatin
 77 80  0  0  0  0  0  0  0  0999 V2000
    1.2758   -2.9623    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -2.4749    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -2.9493   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.0515    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -0.5549    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.3335    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -2.7103    0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -0.7086    0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -1.3671    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374   -1.5728    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2333   -2.2157    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6020   -2.6449   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146   -2.4446   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6098   -1.7955   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.5589   -2.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    0.8096    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    1.6913    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    1.7696    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    2.5982    1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851    3.3543    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    3.2844   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    2.4410   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    1.1435    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    2.4899    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    3.3775   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    4.6703   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    5.0826    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    6.3473    1.0175 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    4.2030    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    2.9308    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -0.0263    0.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0260    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.1508   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    0.2020   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.2873    0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -1.0985   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -1.0800    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470   -0.0757    0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079   -1.0251   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2716   -1.0149   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748   -0.1394   -0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131   -1.9958   -1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -2.7903    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -2.5847   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -4.1085    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -3.0722    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -2.9748   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -2.1250   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -3.9249   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -3.2932    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428   -1.2396    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8995   -2.4024    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5466   -3.1611   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871   -2.7736   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -1.8865   -3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    1.1791    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821    2.7003    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8428    3.9944    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    3.8634   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    2.4018   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    3.0949   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    5.3381   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    4.5485    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    2.2300    2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.7262    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    1.0014    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    1.0868   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.6730   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    0.3550   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    2.0902   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -1.9082   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -1.4053    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271   -2.0474    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    0.7196    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -1.9147   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146   -0.0773   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005   -2.5737   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 31  4  1  0
 14  9  1  0
 22 17  1  0
 30 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 25 61  1  0
 26 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 39 76  1  0
 42 77  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      -4.977  -2.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.586  -1.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.941   7.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.846   5.774   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.409   6.859   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.237   3.474   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.863   2.067   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.220   4.367   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.783   5.452   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.705   3.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.958   0.822   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.946   3.033   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.731   5.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.802   4.064   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.587   6.046   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.727   0.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.061   0.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.940   0.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.608   0.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.121  -1.186   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.688   4.206   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.411   3.509   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.122   5.570   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.393   0.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.274   0.177   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.800   2.389   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.426   0.982   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.941   0.177   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.062   2.799   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.832   1.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.801   0.321   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.555   2.479   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.363   1.304   0.000  0.00  0.00           C+0
HETATM   34  F   UNK     0       0.022   6.601   0.000  0.00  0.00           F+0
HETATM   35  N   UNK     0      -9.269   2.550   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      -4.394   0.947   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      -0.393  -1.363   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.274  -1.363   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.521  -0.263   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.275   0.947   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.941  -1.363   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.990  -0.102   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8    4   21                                                       
CONECT    9    5   21                                                       
CONECT   10    6   26                                                       
CONECT   11    7   27                                                       
CONECT   12   14   22                                                       
CONECT   13   15   22                                                       
CONECT   14   12   23                                                       
CONECT   15   13   23                                                       
CONECT   16   17   24                                                       
CONECT   17   16   36                                                       
CONECT   18   24   25                                                       
CONECT   19   25   28                                                       
CONECT   20    1    2   31                                                  
CONECT   21    8    9   29                                                  
CONECT   22   12   13   32                                                  
CONECT   23   14   15   34                                                  
CONECT   24   16   18   37                                                  
CONECT   25   18   19   38                                                  
CONECT   26   10   27   35                                                  
CONECT   27   11   26   39                                                  
CONECT   28   19   40   41                                                  
CONECT   29   21   30   32                                                  
CONECT   30   29   31   33                                                  
CONECT   31   20   30   36                                                  
CONECT   32   22   29   36                                                  
CONECT   33   30   35   42                                                  
CONECT   34   23                                                            
CONECT   35   26   33                                                       
CONECT   36   17   31   32                                                  
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   28                                                            
CONECT   42   33                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0061015
HETATM    1  C1  UNL     1       1.276  -2.962   0.514  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.112  -2.475   0.224  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.395  -2.949  -1.217  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.346  -1.051   0.329  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.677  -0.555   0.289  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.878  -1.334   0.157  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.944  -2.710   0.043  1.00  0.00           O  
HETATM    8  N1  UNL     1      -4.004  -0.709   0.140  1.00  0.00           N  
HETATM    9  C7  UNL     1      -5.237  -1.367   0.016  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.037  -1.573   1.116  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.233  -2.216   0.974  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.602  -2.645  -0.298  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.815  -2.445  -1.390  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.610  -1.795  -1.242  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.756  -1.559  -2.325  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.577   0.810   0.396  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.767   1.691   0.391  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.601   1.770   1.484  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.695   2.598   1.421  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.985   3.354   0.297  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.161   3.284  -0.799  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.053   2.441  -0.725  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.250   1.144   0.497  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.279   2.490   0.627  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.249   3.377  -0.422  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.756   4.670  -0.279  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.295   5.083   0.917  1.00  0.00           C  
HETATM   28  F1  UNL     1       1.774   6.347   1.017  1.00  0.00           F  
HETATM   29  C25 UNL     1       1.331   4.203   1.980  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.826   2.931   1.817  1.00  0.00           C  
HETATM   31  N2  UNL     1       0.480  -0.026   0.452  1.00  0.00           N  
HETATM   32  C27 UNL     1       1.905   0.026   0.521  1.00  0.00           C  
HETATM   33  C28 UNL     1       2.566   0.151  -0.808  1.00  0.00           C  
HETATM   34  C29 UNL     1       4.057   0.202  -0.642  1.00  0.00           C  
HETATM   35  O3  UNL     1       4.449   1.287   0.170  1.00  0.00           O  
HETATM   36  C30 UNL     1       4.570  -1.099  -0.114  1.00  0.00           C  
HETATM   37  C31 UNL     1       6.086  -1.080   0.049  1.00  0.00           C  
HETATM   38  O4  UNL     1       6.447  -0.076   0.934  1.00  0.00           O  
HETATM   39  C32 UNL     1       6.808  -1.025  -1.262  1.00  0.00           C  
HETATM   40  C33 UNL     1       8.272  -1.015  -0.957  1.00  0.00           C  
HETATM   41  O5  UNL     1       8.775  -0.139  -0.212  1.00  0.00           O  
HETATM   42  O6  UNL     1       9.113  -1.996  -1.505  1.00  0.00           O  
HETATM   43  H1  UNL     1       1.606  -2.790   1.559  1.00  0.00           H  
HETATM   44  H2  UNL     1       2.053  -2.585  -0.165  1.00  0.00           H  
HETATM   45  H3  UNL     1       1.291  -4.109   0.458  1.00  0.00           H  
HETATM   46  H4  UNL     1      -0.856  -3.072   0.835  1.00  0.00           H  
HETATM   47  H5  UNL     1       0.590  -2.975  -1.750  1.00  0.00           H  
HETATM   48  H6  UNL     1      -0.946  -2.125  -1.724  1.00  0.00           H  
HETATM   49  H7  UNL     1      -0.872  -3.925  -1.260  1.00  0.00           H  
HETATM   50  H8  UNL     1      -3.466  -3.293   0.678  1.00  0.00           H  
HETATM   51  H9  UNL     1      -5.743  -1.240   2.096  1.00  0.00           H  
HETATM   52  H10 UNL     1      -7.899  -2.402   1.801  1.00  0.00           H  
HETATM   53  H11 UNL     1      -8.547  -3.161  -0.460  1.00  0.00           H  
HETATM   54  H12 UNL     1      -7.087  -2.774  -2.381  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.066  -1.886  -3.226  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.364   1.179   2.349  1.00  0.00           H  
HETATM   57  H15 UNL     1      -5.382   2.700   2.251  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.843   3.994   0.255  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.369   3.863  -1.688  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.424   2.402  -1.601  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.163   3.095  -1.370  1.00  0.00           H  
HETATM   62  H20 UNL     1       0.718   5.338  -1.121  1.00  0.00           H  
HETATM   63  H21 UNL     1       1.759   4.548   2.907  1.00  0.00           H  
HETATM   64  H22 UNL     1       0.847   2.230   2.629  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.408  -0.726   1.132  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.226   1.001   1.069  1.00  0.00           H  
HETATM   67  H25 UNL     1       2.286   1.087  -1.347  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.349  -0.673  -1.519  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.518   0.355  -1.666  1.00  0.00           H  
HETATM   70  H28 UNL     1       4.415   2.090  -0.431  1.00  0.00           H  
HETATM   71  H29 UNL     1       4.334  -1.908  -0.853  1.00  0.00           H  
HETATM   72  H30 UNL     1       4.179  -1.405   0.854  1.00  0.00           H  
HETATM   73  H31 UNL     1       6.327  -2.047   0.533  1.00  0.00           H  
HETATM   74  H32 UNL     1       6.700   0.720   0.399  1.00  0.00           H  
HETATM   75  H33 UNL     1       6.526  -1.915  -1.854  1.00  0.00           H  
HETATM   76  H34 UNL     1       6.615  -0.077  -1.817  1.00  0.00           H  
HETATM   77  H35 UNL     1       9.700  -2.574  -0.899  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4   46
CONECT    3   47   48   49
CONECT    4    5    5   31
CONECT    5    6   16
CONECT    6    7    8    8
CONECT    7   50
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   51
CONECT   11   12   12   52
CONECT   12   13   53
CONECT   13   14   14   54
CONECT   14   15
CONECT   15   55
CONECT   16   17   23   23
CONECT   17   18   18   22
CONECT   18   19   56
CONECT   19   20   20   57
CONECT   20   21   58
CONECT   21   22   22   59
CONECT   22   60
CONECT   23   24   31
CONECT   24   25   25   30
CONECT   25   26   61
CONECT   26   27   27   62
CONECT   27   28   29
CONECT   29   30   30   63
CONECT   30   64
CONECT   31   32
CONECT   32   33   65   66
CONECT   33   34   67   68
CONECT   34   35   36   69
CONECT   35   70
CONECT   36   37   71   72
CONECT   37   38   39   73
CONECT   38   74
CONECT   39   40   75   76
CONECT   40   41   41   42
CONECT   42   77
END

HMDB0061015
     RDKit          3D
<i>ortho</i>-hydroxyatorvastatin
 77 80  0  0  0  0  0  0  0  0999 V2000
    1.2758   -2.9623    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -2.4749    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -2.9493   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.0515    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -0.5549    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.3335    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -2.7103    0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -0.7086    0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -1.3671    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374   -1.5728    1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2333   -2.2157    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6020   -2.6449   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146   -2.4446   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6098   -1.7955   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.5589   -2.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    0.8096    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    1.6913    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    1.7696    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    2.5982    1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851    3.3543    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    3.2844   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    2.4410   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    1.1435    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    2.4899    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493    3.3775   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    4.6703   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    5.0826    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    6.3473    1.0175 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    4.2030    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    2.9308    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -0.0263    0.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0260    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.1508   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    0.2020   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    1.2873    0.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -1.0985   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -1.0800    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470   -0.0757    0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8079   -1.0251   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2716   -1.0149   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748   -0.1394   -0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131   -1.9958   -1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -2.7903    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -2.5847   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -4.1085    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -3.0722    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -2.9748   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -2.1250   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -3.9249   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -3.2932    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7428   -1.2396    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8995   -2.4024    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5466   -3.1611   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871   -2.7736   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -1.8865   -3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    1.1791    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821    2.7003    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8428    3.9944    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    3.8634   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    2.4018   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    3.0949   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    5.3381   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    4.5485    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    2.2300    2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.7262    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    1.0014    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    1.0868   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.6730   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    0.3550   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146    2.0902   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -1.9082   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -1.4053    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271   -2.0474    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    0.7196    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -1.9147   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146   -0.0773   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005   -2.5737   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 31  4  1  0
 14  9  1  0
 22 17  1  0
 30 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 25 61  1  0
 26 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 39 76  1  0
 42 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[2-(4-Fluorophenyl)-4-[(2-hydroxyphenyl)-C-hydroxycarbonimidoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate	Generator
Ortho-hydroxyatorvastatin	Generator
2-Hydroxyatorvastatin	MeSH
2-Hydroxy-atorvastatin	MeSH

Chemical Formula

C₃₃H₃₅FN₂O₆

Average Molecular Weight

574.6392

Monoisotopic Molecular Weight

574.247915067

IUPAC Name

7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)-C-hydroxycarbonimidoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

Traditional Name

7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)-C-hydroxycarbonimidoyl]-5-isopropyl-3-phenylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)

InChI Key

CZBPKFICAYVHHM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Diphenylpyrroles

Alternative Parents

Substituents

2,3-diphenylpyrrole
Aromatic anilide
Medium-chain hydroxy acid
Pyrrole-3-carboxamide
Pyrrole-3-carboxylic acid or derivatives
Medium-chain fatty acid
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fluorobenzene
Halobenzene
Halogenated fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Phenol
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Hydroxy acid
Fatty acyl
Fatty acid
Benzenoid
Vinylogous amide
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organofluoride
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061015)

Organ

Kidney (HMDB: HMDB0061015)
Liver (HMDB: HMDB0061015)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061015)
Feces (PMID: 27543620)

Cellular substructure

Cytoplasm (HMDB: HMDB0061015)
Membrane (HMDB: HMDB0061015)

Source

Endogenous

Endogenous (HMDB: HMDB0061015)

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	0.0043 g/L	ALOGPS
logP	4.33	ALOGPS
logP	6.46	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-0.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	160.93 m³·mol⁻¹	ChemAxon
Polarizability	61.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	226.355	30932474
DeepCCS	[M-H]-	223.96	30932474
DeepCCS	[M-2H]-	257.039	30932474
DeepCCS	[M+Na]+	232.267	30932474
AllCCS	[M+H]+	237.5	32859911
AllCCS	[M+H-H2O]+	236.2	32859911
AllCCS	[M+NH4]+	238.8	32859911
AllCCS	[M+Na]+	239.1	32859911
AllCCS	[M-H]-	229.8	32859911
AllCCS	[M+Na-2H]-	231.4	32859911
AllCCS	[M+HCOO]-	233.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
<i>ortho</i>-hydroxyatorvastatin	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1	5570.6	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1	3121.7	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1	4614.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	4417.4	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	3704.5	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	6270.9	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #2	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	4451.6	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #2	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	3714.6	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #2	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	6049.0	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #3	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C	4394.1	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #3	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C	3697.0	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #3	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C	6181.7	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #4	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C	4389.1	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #4	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C	3685.1	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #4	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C	6210.1	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C	4377.7	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C	3710.8	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C	6209.9	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	4397.6	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	3652.2	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	5771.7	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #10	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4320.1	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #10	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3635.3	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #10	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5822.7	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #2	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C	4341.6	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #2	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C	3640.2	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #2	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C	5859.5	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #3	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C	4342.5	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #3	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C	3633.8	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #3	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C	5885.8	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #4	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C	4320.6	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #4	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C	3651.6	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #4	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C	5882.6	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C	4381.2	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C	3639.0	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C	5704.0	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #6	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C	4374.9	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #6	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C	3630.5	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #6	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C	5732.2	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #7	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C	4370.0	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #7	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C	3656.9	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #7	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C	5727.0	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #8	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	4343.0	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #8	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3615.1	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #8	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5809.3	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #9	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4314.2	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #9	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3633.7	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TMS,isomer #9	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5804.1	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C	4333.4	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C	3615.1	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C	5438.1	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #10	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4288.2	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #10	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3596.9	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #10	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	5466.6	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #2	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C	4333.1	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #2	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C	3607.8	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #2	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C	5469.4	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #3	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C	4324.5	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #3	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C	3636.7	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #3	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C	5462.1	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #4	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	4303.4	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #4	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3588.0	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #4	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5531.7	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #5	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4276.0	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #5	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3610.8	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #5	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5524.1	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #6	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4280.7	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #6	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3617.2	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #6	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5548.4	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #7	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	4344.2	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #7	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3579.7	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #7	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5402.8	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #8	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4323.9	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #8	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3613.5	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #8	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5395.7	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #9	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4322.4	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #9	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3615.8	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,3TMS,isomer #9	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5419.4	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	4300.6	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3571.0	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	5173.0	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #2	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4290.0	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #2	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3612.8	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #2	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5166.0	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #3	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4288.0	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #3	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3619.1	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #3	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5189.9	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #4	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4255.0	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #4	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3594.1	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #4	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	5221.5	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4297.3	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3596.5	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,4TMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	5117.2	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	4597.5	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	3893.7	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	6209.8	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #2	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	4626.8	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #2	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	3921.7	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #2	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	6056.4	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #3	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C(C)(C)C	4568.1	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #3	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C(C)(C)C	3887.2	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #3	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C(C)(C)C	6158.3	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #4	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C	4561.8	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #4	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C	3872.4	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #4	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C	6185.0	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C(C)(C)C	4576.1	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C(C)(C)C	3894.1	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,1TBDMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C(C)(C)C	6169.2	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	4725.0	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	4035.6	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #1	CC(C)C1=C(C(=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O	5776.2	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #10	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4670.7	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #10	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4026.3	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #10	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5832.8	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #2	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C(C)(C)C	4672.5	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #2	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C(C)(C)C	4006.2	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #2	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C(C)(C)C	5846.2	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #3	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C	4675.4	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #3	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C	4003.1	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #3	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C	5874.2	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #4	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C(C)(C)C	4681.3	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #4	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C(C)(C)C	4014.0	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #4	CC(C)C1=C(C(=NC2=CC=CC=C2O)O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C(C)(C)C	5865.2	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C(C)(C)C	4703.5	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C(C)(C)C	4036.8	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #5	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O)O[Si](C)(C)C(C)(C)C	5731.1	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #6	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C	4700.9	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #6	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C	4031.5	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #6	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C	5762.3	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #7	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C(C)(C)C	4715.7	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #7	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C(C)(C)C	4055.2	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #7	CC(C)C1=C(C(O)=NC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O[Si](C)(C)C(C)(C)C	5752.3	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #8	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4668.6	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #8	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3999.0	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #8	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5821.3	Standard polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #9	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4668.1	Semi standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #9	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4015.6	Standard non polar	33892256
<i>ortho</i>-hydroxyatorvastatin,2TBDMS,isomer #9	CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(CC(O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5809.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - <i>ortho</i>-hydroxyatorvastatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05tf-6410960000-d8a15c7f3227a1b3280d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - <i>ortho</i>-hydroxyatorvastatin GC-MS (1 TMS) - 70eV, Positive	splash10-003f-6601279000-6952fbc349eba699705d	2017-10-06	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 - <i>ortho</i>-hydroxyatorvastatin 10V, Positive-QTOF	splash10-0a4r-0000090000-48ae6e19812dc11c3d82	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - <i>ortho</i>-hydroxyatorvastatin 20V, Positive-QTOF	splash10-0a4r-2301980000-4621845e6f12f1191456	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - <i>ortho</i>-hydroxyatorvastatin 40V, Positive-QTOF	splash10-05fu-4858920000-05858ec137f19741bb80	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - <i>ortho</i>-hydroxyatorvastatin 10V, Negative-QTOF	splash10-05fr-0000090000-a75d6b63eae019e76048	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - <i>ortho</i>-hydroxyatorvastatin 20V, Negative-QTOF	splash10-0c00-4201790000-2fb2b2c1a304de54fa62	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - <i>ortho</i>-hydroxyatorvastatin 40V, Negative-QTOF	splash10-0a6r-6689600000-738de3210c45f4994a68	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - <i>ortho</i>-hydroxyatorvastatin 10V, Negative-QTOF	splash10-03di-0000930000-d611dbec5cc014ef79ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - <i>ortho</i>-hydroxyatorvastatin 20V, Negative-QTOF	splash10-03xr-2000970000-5056459f972cae7d8f00	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - <i>ortho</i>-hydroxyatorvastatin 40V, Negative-QTOF	splash10-0005-5129440000-c2c811cb9bf74868b3b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - <i>ortho</i>-hydroxyatorvastatin 10V, Positive-QTOF	splash10-056r-0000190000-469ad06556a280336c3b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - <i>ortho</i>-hydroxyatorvastatin 20V, Positive-QTOF	splash10-0pk9-0201890000-a083245e92a4428d0b58	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - <i>ortho</i>-hydroxyatorvastatin 40V, Positive-QTOF	splash10-00dr-1129310000-3a6a8f7ad8b0adbfe254	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
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
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	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

2610327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3364534

PDB ID

Not Available

ChEBI ID

169599

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 ortho-hydroxyatorvastatin (HMDB0061015)

MOL for HMDB0061015 (<i>ortho</i>-hydroxyatorvastatin)

3D MOL for HMDB0061015 (<i>ortho</i>-hydroxyatorvastatin)

3D SDF for HMDB0061015 (<i>ortho</i>-hydroxyatorvastatin)

3D-SDF for HMDB0061015 (<i>ortho</i>-hydroxyatorvastatin)

PDB for HMDB0061015 (<i>ortho</i>-hydroxyatorvastatin)

3D PDB for HMDB0061015 (<i>ortho</i>-hydroxyatorvastatin)

SMILES for HMDB0061015 (<i>ortho</i>-hydroxyatorvastatin)

INCHI for HMDB0061015 (<i>ortho</i>-hydroxyatorvastatin)

Structure for HMDB0061015 (<i>ortho</i>-hydroxyatorvastatin)

3D Structure for HMDB0061015 (<i>ortho</i>-hydroxyatorvastatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra