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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:08:40 UTC

Update Date

2021-09-14 15:47:57 UTC

HMDB ID

HMDB0060942

Secondary Accession Numbers

HMDB60942

Metabolite Identification

Common Name

N-Desmethylrosuvastatin

Description

N-Desmethylrosuvastatin belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. N-Desmethylrosuvastatin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 07091309082D          

 32 33  0  0  0  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -1.4289    0.0000    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 22 14  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 21  1  0  0  0  0
 15 26  1  6  0  0  0
 16 27  1  6  0  0  0
 28 18  2  0  0  0  0
 29 18  1  0  0  0  0
 32  3  1  0  0  0  0
 32 25  1  0  0  0  0
 32 30  2  0  0  0  0
 32 31  2  0  0  0  0
M  END

HMDB0060942
     RDKit          3D
N-Desmethylrosuvastatin
 58 59  0  0  0  0  0  0  0  0999 V2000
   -0.6851    0.0405   -3.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    0.7526   -2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    2.2561   -2.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    0.3333   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -0.0753   -1.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -0.2859   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -0.6857   -1.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -0.8674   -2.9282 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1099   -2.0944   -3.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5677   -1.2007   -3.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    0.4636   -3.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.1045    0.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    0.2992    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493    0.5235    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -0.4049    3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -0.1362    4.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.1073    5.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    1.4327    6.5000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    2.0569    4.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    1.7844    2.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    0.5078    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    0.6203    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.0053    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    0.0813    0.5807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4814    0.6508    1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -1.2941    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -1.2726    1.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8681   -2.6804    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   -0.8768    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    0.4174   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    0.5201   -1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    1.5880    0.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -0.7689   -3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.7492   -4.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -0.3088   -3.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    0.7780   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    2.2444   -3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    2.6876   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    2.7304   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -0.8695   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828   -2.6147   -2.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -2.8846   -4.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.6786   -4.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   -1.4003    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -0.8651    5.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    3.0543    4.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    2.5780    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    1.1894    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -0.6372   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    0.7458   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -0.0547    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -1.9635   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -1.7492    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175   -0.8248    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -3.0985    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702   -1.7151   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5908   -1.0198    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266    2.2342    0.1995 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
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 21  4  1  0
 20 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  6
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  1
 28 55  1  0
 29 56  1  0
 29 57  1  0
 32 58  1  0
M  END


  Mrv0541 07091309082D          

 32 33  0  0  0  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -1.4289    0.0000    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 22 14  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  2  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 21  1  0  0  0  0
 15 26  1  6  0  0  0
 16 27  1  6  0  0  0
 28 18  2  0  0  0  0
 29 18  1  0  0  0  0
 32  3  1  0  0  0  0
 32 25  1  0  0  0  0
 32 30  2  0  0  0  0
 32 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060942

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)C(=NC(NS(C)(=O)=O)=N1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)/b9-8+/t15-,16-/m1/s1

> <INCHI_KEY>
DJUKMHIJCDJSIJ-GUFYHEMZSA-N

> <FORMULA>
C21H26FN3O6S

> <MOLECULAR_WEIGHT>
467.511

> <EXACT_MASS>
467.152634474

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
46.51598876985915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-methanesulfonamido-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.6992843963333337

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.40536935463937

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9998612584102027

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78977372497233

> <JCHEM_POLAR_SURFACE_AREA>
149.71

> <JCHEM_REFRACTIVITY>
116.54159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-methanesulfonamidopyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060942
     RDKit          3D
N-Desmethylrosuvastatin
 58 59  0  0  0  0  0  0  0  0999 V2000
   -0.6851    0.0405   -3.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    0.7526   -2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    2.2561   -2.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    0.3333   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -0.0753   -1.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -0.2859   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -0.6857   -1.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -0.8674   -2.9282 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1099   -2.0944   -3.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5677   -1.2007   -3.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    0.4636   -3.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.1045    0.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    0.2992    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493    0.5235    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -0.4049    3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -0.1362    4.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.1073    5.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    1.4327    6.5000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    2.0569    4.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    1.7844    2.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    0.5078    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    0.6203    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.0053    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    0.0813    0.5807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4814    0.6508    1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -1.2941    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -1.2726    1.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8681   -2.6804    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   -0.8768    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    0.4174   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    0.5201   -1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    1.5880    0.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -0.7689   -3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.7492   -4.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -0.3088   -3.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    0.7780   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    2.2444   -3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    2.6876   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    2.7304   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -0.8695   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828   -2.6147   -2.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -2.8846   -4.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.6786   -4.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   -1.4003    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -0.8651    5.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    3.0543    4.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    2.5780    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    1.1894    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -0.6372   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    0.7458   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -0.0547    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -1.9635   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -1.7492    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175   -0.8248    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -3.0985    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702   -1.7151   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5908   -1.0198    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266    2.2342    0.1995 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
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 21  4  1  0
 20 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  6
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  1
 28 55  1  0
 29 56  1  0
 29 57  1  0
 32 58  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      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      -8.002  -4.620   0.000  0.00  0.00           F+0
HETATM   23  N   UNK     0      -8.002   4.620   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -9.336   2.310   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0     -10.669   4.620   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -11.233   2.516   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -12.773   5.184   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0     -12.003   3.850   0.000  0.00  0.00           S+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   32                                                            
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8    9   15                                                       
CONECT    9    8   17                                                       
CONECT   10   15   16                                                       
CONECT   11   16   18                                                       
CONECT   12    1    2   19                                                  
CONECT   13    4    5   20                                                  
CONECT   14    6    7   22                                                  
CONECT   15    8   10   26                                                  
CONECT   16   10   11   27                                                  
CONECT   17    9   19   20                                                  
CONECT   18   11   28   29                                                  
CONECT   19   12   17   23                                                  
CONECT   20   13   17   24                                                  
CONECT   21   23   24   25                                                  
CONECT   22   14                                                            
CONECT   23   19   21                                                       
CONECT   24   20   21                                                       
CONECT   25   21   32                                                       
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   18                                                            
CONECT   29   18                                                            
CONECT   30   32                                                            
CONECT   31   32                                                            
CONECT   32    3   25   30   31                                             
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0060942
HETATM    1  C1  UNL     1      -0.685   0.041  -3.599  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.399   0.753  -2.282  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.732   2.256  -2.614  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.337   0.333  -1.228  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.597  -0.075  -1.615  1.00  0.00           N  
HETATM    6  C5  UNL     1      -3.577  -0.286  -0.737  1.00  0.00           C  
HETATM    7  N2  UNL     1      -4.847  -0.686  -1.227  1.00  0.00           N  
HETATM    8  S1  UNL     1      -5.125  -0.867  -2.928  1.00  0.00           S  
HETATM    9  C6  UNL     1      -4.110  -2.094  -3.658  1.00  0.00           C  
HETATM   10  O1  UNL     1      -6.568  -1.201  -3.129  1.00  0.00           O  
HETATM   11  O2  UNL     1      -4.857   0.464  -3.603  1.00  0.00           O  
HETATM   12  N3  UNL     1      -3.370  -0.105   0.558  1.00  0.00           N  
HETATM   13  C7  UNL     1      -2.153   0.299   1.043  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.949   0.523   2.451  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.219  -0.405   3.418  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.062  -0.136   4.778  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.619   1.107   5.175  1.00  0.00           C  
HETATM   18  F1  UNL     1      -1.444   1.433   6.500  1.00  0.00           F  
HETATM   19  C12 UNL     1      -1.342   2.057   4.213  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.501   1.784   2.864  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.133   0.508   0.097  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.211   0.620   0.667  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.194   0.005   0.072  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.586   0.081   0.581  1.00  0.00           C  
HETATM   25  O3  UNL     1       2.481   0.651   1.886  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.148  -1.294   0.811  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.546  -1.273   1.297  1.00  0.00           C  
HETATM   28  O4  UNL     1       4.868  -2.680   1.527  1.00  0.00           O  
HETATM   29  C20 UNL     1       5.610  -0.877   0.327  1.00  0.00           C  
HETATM   30  C21 UNL     1       5.567   0.417  -0.298  1.00  0.00           C  
HETATM   31  O5  UNL     1       5.314   0.520  -1.538  1.00  0.00           O  
HETATM   32  O6  UNL     1       5.791   1.588   0.399  1.00  0.00           O  
HETATM   33  H1  UNL     1       0.090  -0.769  -3.713  1.00  0.00           H  
HETATM   34  H2  UNL     1      -0.454   0.749  -4.416  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.707  -0.309  -3.705  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.645   0.778  -2.105  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.603   2.244  -3.269  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.145   2.688  -3.111  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.878   2.730  -1.626  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.599  -0.869  -0.553  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.483  -2.615  -2.919  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.764  -2.885  -4.123  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.514  -1.679  -4.519  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.572  -1.400   3.143  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.274  -0.865   5.548  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.987   3.054   4.467  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.284   2.578   2.165  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.431   1.189   1.564  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.026  -0.637  -0.760  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.194   0.746  -0.033  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.473  -0.055   2.572  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.987  -1.963  -0.065  1.00  0.00           H  
HETATM   53  H21 UNL     1       2.505  -1.749   1.622  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.618  -0.825   2.300  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.528  -3.098   0.680  1.00  0.00           H  
HETATM   56  H24 UNL     1       5.670  -1.715  -0.442  1.00  0.00           H  
HETATM   57  H25 UNL     1       6.591  -1.020   0.893  1.00  0.00           H  
HETATM   58  H26 UNL     1       6.527   2.234   0.200  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5    5   21
CONECT    5    6
CONECT    6    7   12   12
CONECT    7    8   40
CONECT    8    9   10   10   11
CONECT    8   11
CONECT    9   41   42   43
CONECT   12   13
CONECT   13   14   21   21
CONECT   14   15   15   20
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18   19
CONECT   19   20   20   46
CONECT   20   47
CONECT   21   22
CONECT   22   23   23   48
CONECT   23   24   49
CONECT   24   25   26   50
CONECT   25   51
CONECT   26   27   52   53
CONECT   27   28   29   54
CONECT   28   55
CONECT   29   30   56   57
CONECT   30   31   31   32
CONECT   32   58
END

HMDB0060942
     RDKit          3D
N-Desmethylrosuvastatin
 58 59  0  0  0  0  0  0  0  0999 V2000
   -0.6851    0.0405   -3.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    0.7526   -2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    2.2561   -2.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372    0.3333   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -0.0753   -1.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -0.2859   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -0.6857   -1.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -0.8674   -2.9282 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.1099   -2.0944   -3.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5677   -1.2007   -3.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    0.4636   -3.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.1045    0.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    0.2992    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493    0.5235    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188   -0.4049    3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -0.1362    4.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.1073    5.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    1.4327    6.5000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    2.0569    4.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    1.7844    2.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    0.5078    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108    0.6203    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    0.0053    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862    0.0813    0.5807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4814    0.6508    1.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -1.2941    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -1.2726    1.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8681   -2.6804    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095   -0.8768    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    0.4174   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    0.5201   -1.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907    1.5880    0.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -0.7689   -3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.7492   -4.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -0.3088   -3.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    0.7780   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    2.2444   -3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    2.6876   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    2.7304   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -0.8695   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828   -2.6147   -2.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636   -2.8846   -4.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.6786   -4.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725   -1.4003    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -0.8651    5.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873    3.0543    4.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    2.5780    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    1.1894    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -0.6372   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    0.7458   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -0.0547    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -1.9635   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -1.7492    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175   -0.8248    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -3.0985    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702   -1.7151   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5908   -1.0198    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266    2.2342    0.1995 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
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
  6 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 21  4  1  0
 20 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  6
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  1
 28 55  1  0
 29 56  1  0
 29 57  1  0
 32 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Desmethylrosuvastatin	MeSH

Chemical Formula

C₂₁H₂₆FN₃O₆S

Average Molecular Weight

467.511

Monoisotopic Molecular Weight

467.152634474

IUPAC Name

(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-methanesulfonamido-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

Traditional Name

(3R,5S,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-methanesulfonamidopyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)C(=NC(NS(C)(=O)=O)=N1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C21H26FN3O6S/c1-12(2)19-17(9-8-15(26)10-16(27)11-18(28)29)20(13-4-6-14(22)7-5-13)24-21(23-19)25-32(3,30)31/h4-9,12,15-16,26-27H,10-11H2,1-3H3,(H,28,29)(H,23,24,25)/b9-8+/t15-,16-/m1/s1

InChI Key

DJUKMHIJCDJSIJ-GUFYHEMZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzenesulfonyl group
Benzamide
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Alkyl aryl ether
Chlorobenzene
Sulfonylurea
Cyclohexanol
Halobenzene
Aryl chloride
Aryl halide
Aminosulfonyl compound
Cyclic alcohol
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carbonic acid derivative
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Ether
Alcohol
Organohalogen compound
Organochloride
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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: HMDB0060942)

Organ

Kidney (HMDB: HMDB0060942)
Liver (HMDB: HMDB0060942)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060942)

Cellular substructure

Cytoplasm (HMDB: HMDB0060942)

Source

Endogenous

Endogenous (HMDB: HMDB0060942)

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	0.063 g/L	ALOGPS
logP	1.74	ALOGPS
logP	1.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.71 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	116.54 m³·mol⁻¹	ChemAxon
Polarizability	46.52 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
DeepCCS	[M+H]+	215.322	30932474
DeepCCS	[M-H]-	213.21	30932474
DeepCCS	[M-2H]-	246.452	30932474
DeepCCS	[M+Na]+	221.235	30932474
AllCCS	[M+H]+	210.4	32859911
AllCCS	[M+H-H2O]+	208.2	32859911
AllCCS	[M+NH4]+	212.4	32859911
AllCCS	[M+Na]+	213.0	32859911
AllCCS	[M-H]-	207.4	32859911
AllCCS	[M+Na-2H]-	208.7	32859911
AllCCS	[M+HCOO]-	210.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Desmethylrosuvastatin	CC(C)C1=C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)C(=NC(NS(C)(=O)=O)=N1)C1=CC=C(F)C=C1	5947.9	Standard polar	33892256
N-Desmethylrosuvastatin	CC(C)C1=C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)C(=NC(NS(C)(=O)=O)=N1)C1=CC=C(F)C=C1	3122.1	Standard non polar	33892256
N-Desmethylrosuvastatin	CC(C)C1=C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)C(=NC(NS(C)(=O)=O)=N1)C1=CC=C(F)C=C1	3712.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Desmethylrosuvastatin,1TMS,isomer #1	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@@H](O)CC(=O)O)O[Si](C)(C)C	3533.9	Semi standard non polar	33892256
N-Desmethylrosuvastatin,1TMS,isomer #2	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@H](CC(=O)O)O[Si](C)(C)C	3485.7	Semi standard non polar	33892256
N-Desmethylrosuvastatin,1TMS,isomer #3	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O[Si](C)(C)C	3523.1	Semi standard non polar	33892256
N-Desmethylrosuvastatin,1TMS,isomer #4	CC(C)C1=NC(N([Si](C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O	3479.8	Semi standard non polar	33892256
N-Desmethylrosuvastatin,2TMS,isomer #1	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@H](CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3487.2	Semi standard non polar	33892256
N-Desmethylrosuvastatin,2TMS,isomer #2	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@@H](O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3499.6	Semi standard non polar	33892256
N-Desmethylrosuvastatin,2TMS,isomer #3	CC(C)C1=NC(N([Si](C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@@H](O)CC(=O)O)O[Si](C)(C)C	3442.1	Semi standard non polar	33892256
N-Desmethylrosuvastatin,2TMS,isomer #4	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3447.7	Semi standard non polar	33892256
N-Desmethylrosuvastatin,2TMS,isomer #5	CC(C)C1=NC(N([Si](C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@H](CC(=O)O)O[Si](C)(C)C	3420.8	Semi standard non polar	33892256
N-Desmethylrosuvastatin,2TMS,isomer #6	CC(C)C1=NC(N([Si](C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O[Si](C)(C)C	3411.6	Semi standard non polar	33892256
N-Desmethylrosuvastatin,3TMS,isomer #1	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3461.4	Semi standard non polar	33892256
N-Desmethylrosuvastatin,3TMS,isomer #2	CC(C)C1=NC(N([Si](C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@H](CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	3444.1	Semi standard non polar	33892256
N-Desmethylrosuvastatin,3TMS,isomer #3	CC(C)C1=NC(N([Si](C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@@H](O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3416.6	Semi standard non polar	33892256
N-Desmethylrosuvastatin,3TMS,isomer #4	CC(C)C1=NC(N([Si](C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3389.5	Semi standard non polar	33892256
N-Desmethylrosuvastatin,4TMS,isomer #1	CC(C)C1=NC(N([Si](C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3443.9	Semi standard non polar	33892256
N-Desmethylrosuvastatin,4TMS,isomer #1	CC(C)C1=NC(N([Si](C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3901.8	Standard non polar	33892256
N-Desmethylrosuvastatin,4TMS,isomer #1	CC(C)C1=NC(N([Si](C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4394.7	Standard polar	33892256
N-Desmethylrosuvastatin,1TBDMS,isomer #1	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@@H](O)CC(=O)O)O[Si](C)(C)C(C)(C)C	3731.7	Semi standard non polar	33892256
N-Desmethylrosuvastatin,1TBDMS,isomer #2	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C	3690.9	Semi standard non polar	33892256
N-Desmethylrosuvastatin,1TBDMS,isomer #3	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O[Si](C)(C)C(C)(C)C	3743.6	Semi standard non polar	33892256
N-Desmethylrosuvastatin,1TBDMS,isomer #4	CC(C)C1=NC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O	3675.3	Semi standard non polar	33892256
N-Desmethylrosuvastatin,2TBDMS,isomer #1	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3847.0	Semi standard non polar	33892256
N-Desmethylrosuvastatin,2TBDMS,isomer #2	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@@H](O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3870.4	Semi standard non polar	33892256
N-Desmethylrosuvastatin,2TBDMS,isomer #3	CC(C)C1=NC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@@H](O)CC(=O)O)O[Si](C)(C)C(C)(C)C	3816.1	Semi standard non polar	33892256
N-Desmethylrosuvastatin,2TBDMS,isomer #4	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3821.0	Semi standard non polar	33892256
N-Desmethylrosuvastatin,2TBDMS,isomer #5	CC(C)C1=NC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C	3783.8	Semi standard non polar	33892256
N-Desmethylrosuvastatin,2TBDMS,isomer #6	CC(C)C1=NC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O[Si](C)(C)C(C)(C)C	3790.0	Semi standard non polar	33892256
N-Desmethylrosuvastatin,3TBDMS,isomer #1	CC(C)C1=NC(NS(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3952.4	Semi standard non polar	33892256
N-Desmethylrosuvastatin,3TBDMS,isomer #2	CC(C)C1=NC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3950.9	Semi standard non polar	33892256
N-Desmethylrosuvastatin,3TBDMS,isomer #3	CC(C)C1=NC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@H](C[C@@H](O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3935.7	Semi standard non polar	33892256
N-Desmethylrosuvastatin,3TBDMS,isomer #4	CC(C)C1=NC(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@H](CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3887.1	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 - N-Desmethylrosuvastatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w2d-4226900000-66fb14ff99ecf06e707b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylrosuvastatin GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-5101149000-357ca9a96b400d51f958	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Desmethylrosuvastatin 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 - N-Desmethylrosuvastatin 10V, Positive-QTOF	splash10-0ue9-2001900000-68a6b7cf8d665ec37958	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylrosuvastatin 20V, Positive-QTOF	splash10-00di-2019300000-4a2c7438a675db7c4cba	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylrosuvastatin 40V, Positive-QTOF	splash10-006x-9137200000-18a9cb31d7d49897234f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylrosuvastatin 10V, Negative-QTOF	splash10-014j-2001900000-139a2ee4c3ff897904b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylrosuvastatin 20V, Negative-QTOF	splash10-0kki-9106400000-37cb7ed4bba185f48757	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylrosuvastatin 40V, Negative-QTOF	splash10-056u-9112000000-0e2b207ccdcf384af2ea	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylrosuvastatin 10V, Negative-QTOF	splash10-014i-0000900000-89e8d96ddd0e7377bd6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylrosuvastatin 20V, Negative-QTOF	splash10-0h00-2029300000-991406ce503d413f3d1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylrosuvastatin 40V, Negative-QTOF	splash10-0006-9167000000-c882129c227fbd961eb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylrosuvastatin 10V, Positive-QTOF	splash10-0gb9-0000900000-ddb325494dadada609cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylrosuvastatin 20V, Positive-QTOF	splash10-0ue9-0004900000-5f7038be1d1246841133	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Desmethylrosuvastatin 40V, Positive-QTOF	splash10-052f-0098000000-8f04a8709eb7d919da97	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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

9956224

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 N-Desmethylrosuvastatin (HMDB0060942)

MOL for HMDB0060942 (N-Desmethylrosuvastatin)

3D MOL for HMDB0060942 (N-Desmethylrosuvastatin)

3D SDF for HMDB0060942 (N-Desmethylrosuvastatin)

3D-SDF for HMDB0060942 (N-Desmethylrosuvastatin)

PDB for HMDB0060942 (N-Desmethylrosuvastatin)

3D PDB for HMDB0060942 (N-Desmethylrosuvastatin)

SMILES for HMDB0060942 (N-Desmethylrosuvastatin)

INCHI for HMDB0060942 (N-Desmethylrosuvastatin)

Structure for HMDB0060942 (N-Desmethylrosuvastatin)

3D Structure for HMDB0060942 (N-Desmethylrosuvastatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra