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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:27:16 UTC

Update Date

2021-09-26 23:04:05 UTC

HMDB ID

HMDB0251827

Secondary Accession Numbers

None

Metabolite Identification

Common Name

ent-Rosuvastatin Lactone

Description

N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ent-rosuvastatin lactone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically ent-Rosuvastatin Lactone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112111272D          

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 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
   -3.5724   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   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
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END

HMDB0257313
     RDKit          3D
Rosuvastatin Lactone
 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.5964   -1.8760   -2.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.2207   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -0.6173   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.2308   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -0.1768   -0.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    0.7205    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119    0.7133    0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407    1.5121   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874   -0.2022    1.3598 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8820   -1.9211    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508    0.0653    1.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    0.2382    2.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    1.6086    0.7708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.6279    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383    2.6408    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    3.9454    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    4.9347    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    4.6764    2.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    5.6566    3.4702 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    3.3828    2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    2.3474    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.6596   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.6692    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.1457    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -1.6061    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -2.0794   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -2.8021   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -4.0171   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -1.9637   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -1.7074    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.3408    1.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -1.8644    1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -1.3285   -3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -2.8773   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -2.0015   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -2.0386   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.2836   -3.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    0.2716   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -1.4171   -3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    0.8511   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    2.3014   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    1.9897   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448   -2.4328    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -2.3416    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -2.1455    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    4.1912    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    5.9759    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    3.1518    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    1.3309    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    1.7647   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.3254    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -2.1713    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -1.2230   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -2.7875   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -2.9679   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -4.0829   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986   -2.6147   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -1.0668   -0.8485 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
  7  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  6 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 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
 22  4  1  0
 32 25  1  0
 21 15  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
  8 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
M  END


  Mrv1652309112111272D          

 32 34  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 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
   -3.5724   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   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
    2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251827

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1C=CC1CC(O)CC(=O)O1)N(C)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3

> <INCHI_KEY>
SOEGVMSNJOCVHT-UHFFFAOYSA-N

> <FORMULA>
C22H26FN3O5S

> <MOLECULAR_WEIGHT>
463.52

> <EXACT_MASS>
463.157720286

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.866711796826976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.587431586666667

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.903429274692698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.841040035249412

> <JCHEM_POLAR_SURFACE_AREA>
109.69

> <JCHEM_REFRACTIVITY>
117.94609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257313
     RDKit          3D
Rosuvastatin Lactone
 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.5964   -1.8760   -2.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.2207   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -0.6173   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.2308   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -0.1768   -0.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    0.7205    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119    0.7133    0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407    1.5121   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874   -0.2022    1.3598 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8820   -1.9211    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508    0.0653    1.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    0.2382    2.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    1.6086    0.7708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.6279    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383    2.6408    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    3.9454    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    4.9347    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    4.6764    2.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    5.6566    3.4702 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    3.3828    2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    2.3474    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.6596   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.6692    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.1457    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -1.6061    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -2.0794   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -2.8021   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -4.0171   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -1.9637   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -1.7074    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.3408    1.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -1.8644    1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -1.3285   -3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -2.8773   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -2.0015   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -2.0386   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.2836   -3.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    0.2716   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -1.4171   -3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    0.8511   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    2.3014   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    1.9897   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448   -2.4328    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -2.3416    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -2.1455    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    4.1912    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    5.9759    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    3.1518    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    1.3309    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    1.7647   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.3254    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -2.1713    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -1.2230   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -2.7875   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -2.9679   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -4.0829   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986   -2.6147   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -1.0668   -0.8485 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
  7  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
  6 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 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
 22  4  1  0
 32 25  1  0
 21 15  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
  8 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 10 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0      -5.335  -7.700   0.000  0.00  0.00           F+0
HETATM   27  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0       4.001  -6.930   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0       2.461  -6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.541  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12                                                       
CONECT   19   14                                                            
CONECT   20    8   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0251827
HETATM    1  C1  UNL     1       1.998  -3.891  -0.212  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.869  -2.884  -0.343  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.226  -3.181  -1.695  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.412  -1.502  -0.278  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.707  -1.233  -0.360  1.00  0.00           N  
HETATM    6  C5  UNL     1       3.205   0.012  -0.316  1.00  0.00           C  
HETATM    7  N2  UNL     1       4.580   0.295  -0.412  1.00  0.00           N  
HETATM    8  C6  UNL     1       5.155   0.538  -1.704  1.00  0.00           C  
HETATM    9  S1  UNL     1       5.559   0.353   0.987  1.00  0.00           S  
HETATM   10  C7  UNL     1       5.604  -1.215   1.848  1.00  0.00           C  
HETATM   11  O1  UNL     1       6.988   0.695   0.629  1.00  0.00           O  
HETATM   12  O2  UNL     1       5.113   1.435   1.946  1.00  0.00           O  
HETATM   13  N3  UNL     1       2.344   1.024  -0.186  1.00  0.00           N  
HETATM   14  C8  UNL     1       0.976   0.836  -0.096  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.155   2.045  -0.039  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.365   2.945   0.976  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.334   4.157   1.007  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.242   4.451   0.012  1.00  0.00           C  
HETATM   19  F1  UNL     1      -1.932   5.613   0.013  1.00  0.00           F  
HETATM   20  C13 UNL     1      -1.450   3.548  -1.003  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.764   2.367  -1.027  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.505  -0.444  -0.138  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.915  -0.735  -0.022  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.891  -0.003   0.422  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.289  -0.607   0.403  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.102  -0.108   1.534  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.303   0.657   1.046  1.00  0.00           C  
HETATM   28  O3  UNL     1      -4.882   1.836   0.474  1.00  0.00           O  
HETATM   29  C21 UNL     1      -6.047  -0.211   0.042  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.163  -0.313  -1.146  1.00  0.00           C  
HETATM   31  O4  UNL     1      -5.609  -0.357  -2.284  1.00  0.00           O  
HETATM   32  O5  UNL     1      -3.802  -0.355  -0.879  1.00  0.00           O  
HETATM   33  H1  UNL     1       2.551  -3.605   0.713  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.645  -3.871  -1.100  1.00  0.00           H  
HETATM   35  H3  UNL     1       1.556  -4.896  -0.138  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.142  -3.004   0.474  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.718  -3.748  -1.550  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.863  -3.868  -2.318  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.083  -2.282  -2.310  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.444   0.221  -2.526  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.200   1.660  -1.833  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.142   0.097  -1.839  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.198  -1.088   2.865  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.028  -1.952   1.240  1.00  0.00           H  
HETATM   45  H13 UNL     1       6.669  -1.562   1.978  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.060   2.779   1.785  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.162   4.842   1.798  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.178   3.799  -1.792  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.944   1.675  -1.834  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.203  -1.733  -0.373  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.821   0.960   0.850  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.149  -1.706   0.553  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.482  -0.919   2.204  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.477   0.621   2.106  1.00  0.00           H  
HETATM   55  H23 UNL     1      -6.019   0.817   1.887  1.00  0.00           H  
HETATM   56  H24 UNL     1      -5.312   2.059  -0.374  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.103  -1.223   0.512  1.00  0.00           H  
HETATM   58  H26 UNL     1      -7.049   0.159  -0.180  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   22
CONECT    5    6
CONECT    6    7   13   13
CONECT    7    8    9
CONECT    8   40   41   42
CONECT    9   10   11   11   12
CONECT    9   12
CONECT   10   43   44   45
CONECT   13   14
CONECT   14   15   22   22
CONECT   15   16   16   21
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   20
CONECT   20   21   21   48
CONECT   21   49
CONECT   22   23
CONECT   23   24   24   50
CONECT   24   25   51
CONECT   25   26   32   52
CONECT   26   27   53   54
CONECT   27   28   29   55
CONECT   28   56
CONECT   29   30   57   58
CONECT   30   31   31   32
END

HMDB0257313
     RDKit          3D
Rosuvastatin Lactone
 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.5964   -1.8760   -2.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.2207   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -0.6173   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.2308   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -0.1768   -0.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    0.7205    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119    0.7133    0.1826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407    1.5121   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874   -0.2022    1.3598 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8820   -1.9211    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508    0.0653    1.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    0.2382    2.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    1.6086    0.7708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    1.6279    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383    2.6408    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    3.9454    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    4.9347    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    4.6764    2.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    5.6566    3.4702 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    3.3828    2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    2.3474    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.6596   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.6692    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.1457    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -1.6061    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -2.0794   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803   -2.8021   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -4.0171   -0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -1.9637   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595   -1.7074    1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.3408    1.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063   -1.8644    1.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -1.3285   -3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -2.8773   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -2.0015   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -2.0386   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.2836   -3.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    0.2716   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -1.4171   -3.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    0.8511   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    2.3014   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    1.9897   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8448   -2.4328    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -2.3416    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -2.1455    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    4.1912    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    5.9759    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    3.1518    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    1.3309    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    1.7647   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.3254    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -2.1713    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -1.2230   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -2.7875   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -2.9679   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -4.0829   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986   -2.6147   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -1.0668   -0.8485 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
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 29 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[4-(4-Fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulphonamide	Generator

Chemical Formula

C₂₂H₂₆FN₃O₅S

Average Molecular Weight

463.52

Monoisotopic Molecular Weight

463.157720286

IUPAC Name

N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide

Traditional Name

N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide

CAS Registry Number

Not Available

SMILES

CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1C=CC1CC(O)CC(=O)O1)N(C)S(C)(=O)=O

InChI Identifier

InChI=1S/C22H26FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-10,13,16-17,27H,11-12H2,1-4H3

InChI Key

SOEGVMSNJOCVHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Phenylpyrimidines

Alternative Parents

Substituents

4-phenylpyrimidine
Delta valerolactone
Fluorobenzene
Halobenzene
Delta_valerolactone
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Oxane
Organosulfonic acid amide
Organic sulfonic acid amide
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organic oxide
Organohalogen compound
Organofluoride
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organosulfur compound
Organic oxygen 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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.91	ALOGPS
logP	2.59	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.95 m³·mol⁻¹	ChemAxon
Polarizability	46.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.535	30932474
DeepCCS	[M-H]-	203.177	30932474
DeepCCS	[M-2H]-	236.233	30932474
DeepCCS	[M+Na]+	211.628	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ent-Rosuvastatin Lactone,1TMS,isomer #1	CC(C)C1=NC(N(C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1C=CC1CC(O[Si](C)(C)C)CC(=O)O1	3442.8	Semi standard non polar	33892256
ent-Rosuvastatin Lactone,1TMS,isomer #1	CC(C)C1=NC(N(C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1C=CC1CC(O[Si](C)(C)C)CC(=O)O1	3499.9	Standard non polar	33892256
ent-Rosuvastatin Lactone,1TMS,isomer #1	CC(C)C1=NC(N(C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1C=CC1CC(O[Si](C)(C)C)CC(=O)O1	4773.7	Standard polar	33892256
ent-Rosuvastatin Lactone,1TBDMS,isomer #1	CC(C)C1=NC(N(C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1C=CC1CC(O[Si](C)(C)C(C)(C)C)CC(=O)O1	3621.7	Semi standard non polar	33892256
ent-Rosuvastatin Lactone,1TBDMS,isomer #1	CC(C)C1=NC(N(C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1C=CC1CC(O[Si](C)(C)C(C)(C)C)CC(=O)O1	3744.7	Standard non polar	33892256
ent-Rosuvastatin Lactone,1TBDMS,isomer #1	CC(C)C1=NC(N(C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1C=CC1CC(O[Si](C)(C)C(C)(C)C)CC(=O)O1	4778.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - ent-Rosuvastatin Lactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-7119500000-c8b6885faaf6182260f0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-Rosuvastatin Lactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - ent-Rosuvastatin Lactone 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 - ent-Rosuvastatin Lactone 10V, Positive-QTOF	splash10-03di-0000900000-63515325fcb97c622d15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Rosuvastatin Lactone 20V, Positive-QTOF	splash10-03di-0004900000-ad65335999d9c90032ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Rosuvastatin Lactone 40V, Positive-QTOF	splash10-00e9-0096100000-02fb2c3d4835faf0a16d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Rosuvastatin Lactone 10V, Negative-QTOF	splash10-03di-0000900000-9f6f568c283be8b99a97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Rosuvastatin Lactone 20V, Negative-QTOF	splash10-044i-3019800000-1e5ddc5376239a0eadf7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - ent-Rosuvastatin Lactone 40V, Negative-QTOF	splash10-01u0-7119200000-054e7de481f1322af2c5	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26461949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53395141

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for ent-Rosuvastatin Lactone (HMDB0251827)

MOL for HMDB0251827 (ent-Rosuvastatin Lactone)

3D MOL for HMDB0251827 (ent-Rosuvastatin Lactone)

3D SDF for HMDB0251827 (ent-Rosuvastatin Lactone)

3D-SDF for HMDB0251827 (ent-Rosuvastatin Lactone)

PDB for HMDB0251827 (ent-Rosuvastatin Lactone)

3D PDB for HMDB0251827 (ent-Rosuvastatin Lactone)

SMILES for HMDB0251827 (ent-Rosuvastatin Lactone)

INCHI for HMDB0251827 (ent-Rosuvastatin Lactone)

Structure for HMDB0251827 (ent-Rosuvastatin Lactone)

3D Structure for HMDB0251827 (ent-Rosuvastatin Lactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra