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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:55 UTC

Update Date

2021-09-14 15:47:46 UTC

HMDB ID

HMDB0014039

Secondary Accession Numbers

HMDB14039

Metabolite Identification

Common Name

5-Hydroxyfluvastatin

Description

5-Hydroxyfluvastatin is only found in individuals that have used or taken Fluvastatin. 5-Hydroxyfluvastatin is a metabolite of Fluvastatin. 5-hydroxyfluvastatin belongs to the family of Indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Structure

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

[NO NAME]
  Mrv0541 09021218002D          
Created with ChemWriter - http://chemwriter.com
 31 33  0  0  1  0            999 V2000
    4.8848    3.3294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -3.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -1.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -1.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8162   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -1.9003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
 18  2  1  6  0  0  0
 21  3  1  6  0  0  0
  4 30  1  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 20  2  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 23 31  1  0  0  0  0
M  END

HMDB0014039
     RDKit          3D
5-Hydroxyfluvastatin
 57 59  0  0  0  0  0  0  0  0999 V2000
   -1.4569   -3.3900    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.6042   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -3.1649   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -1.2052   -0.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.2009   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -0.1829   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -1.1502   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -0.8752   -1.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0162   -1.8259   -2.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.8326    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -0.5553   -0.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1739   -1.6293   -1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -0.5144    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    0.5280    1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    1.3121    1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660    0.6759    2.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    1.0019   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    2.3457   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    2.9041    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    4.1898    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    4.9729   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    6.2448   -0.6240 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    4.4277   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    3.1404   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    0.6365    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    1.4021    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404    0.8353    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234    1.5902    1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -0.5259    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -1.2900    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -0.7389    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -4.3190    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -3.7741    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.8386    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -2.7502   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -3.9543   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -3.6102   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -2.3285   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    0.7936   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -2.1193   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.1145   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -2.7360   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -1.8300    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.0657    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    0.3795   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -1.2252   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004   -0.3522    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472   -1.5248    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313    0.8914    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    2.2719    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    4.6003    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    5.0480   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    2.7306   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    2.4835    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334    1.9459    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214   -1.0077    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -2.3445    0.5298 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31  4  1  0
 24 18  1  0
 31 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  6
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  6
 12 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
M  END

[NO NAME]
  Mrv0541 09021218002D          
Created with ChemWriter - http://chemwriter.com
 31 33  0  0  1  0            999 V2000
    4.8848    3.3294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -3.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -1.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -1.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8162   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -1.9003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
 18  2  1  6  0  0  0
 21  3  1  6  0  0  0
  4 30  1  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 20  2  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014039

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H26FNO5/c1-14(2)26-21-9-7-18(28)12-20(21)24(15-3-5-16(25)6-4-15)22(26)10-8-17(27)11-19(29)13-23(30)31/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1

> <INCHI_KEY>
YCXJQQVRCVXLTP-CLFQVBOOSA-N

> <FORMULA>
C24H26FNO5

> <MOLECULAR_WEIGHT>
427.4653

> <EXACT_MASS>
427.179501152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.389946296311685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5R,6E)-7-[3-(4-fluorophenyl)-5-hydroxy-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.522383771999999

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.525199302382823

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.558539169713999

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8401489650869784

> <JCHEM_POLAR_SURFACE_AREA>
102.92

> <JCHEM_REFRACTIVITY>
116.83620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R,6E)-7-[3-(4-fluorophenyl)-5-hydroxy-1-isopropylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014039
     RDKit          3D
5-Hydroxyfluvastatin
 57 59  0  0  0  0  0  0  0  0999 V2000
   -1.4569   -3.3900    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.6042   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -3.1649   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -1.2052   -0.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.2009   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -0.1829   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -1.1502   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -0.8752   -1.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0162   -1.8259   -2.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.8326    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -0.5553   -0.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1739   -1.6293   -1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -0.5144    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    0.5280    1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    1.3121    1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660    0.6759    2.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    1.0019   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    2.3457   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    2.9041    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    4.1898    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    4.9729   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    6.2448   -0.6240 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    4.4277   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    3.1404   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    0.6365    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    1.4021    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404    0.8353    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234    1.5902    1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -0.5259    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -1.2900    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -0.7389    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -4.3190    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -3.7741    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.8386    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -2.7502   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -3.9543   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -3.6102   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -2.3285   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    0.7936   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -2.1193   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.1145   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -2.7360   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -1.8300    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.0657    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    0.3795   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -1.2252   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004   -0.3522    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472   -1.5248    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313    0.8914    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    2.2719    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    4.6003    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    5.0480   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    2.7306   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    2.4835    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334    1.9459    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214   -1.0077    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -2.3445    0.5298 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31  4  1  0
 24 18  1  0
 31 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  6
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  6
 12 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
M  END

HEADER    PROTEIN                                 02-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: [NO NAME]                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-12         0                                  
HETATM    1  F   UNK     0       9.118   6.215   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0      12.724  -0.880   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      15.034  -2.214   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.344  -6.215   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      17.344  -3.547   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       7.205  -2.119   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.683  -3.583   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.104  -0.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.748  -1.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.205   0.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748  -0.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.644  -0.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.655  -4.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.190  -3.901   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.683   1.823   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414  -2.420   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   0.660   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.954  -2.214   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.724  -3.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.414  -2.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.264  -3.547   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080  -1.650   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080  -0.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.655   2.969   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.190   2.141   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.034  -4.881   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.133   4.433   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.668   3.605   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.640   4.751   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.574  -4.881   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.746   0.660   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   18                                                            
CONECT    3   21                                                            
CONECT    4   30                                                            
CONECT    5   30                                                            
CONECT    6    7    8    9                                                  
CONECT    7    6   13   14                                                  
CONECT    8    6   10   12                                                  
CONECT    9    6   11   16                                                  
CONECT   10    8   11   15                                                  
CONECT   11    9   10   17                                                  
CONECT   12    8   20                                                       
CONECT   13    7                                                            
CONECT   14    7                                                            
CONECT   15   10   24   25                                                  
CONECT   16    9   22                                                       
CONECT   17   11   23                                                       
CONECT   18    2   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   12   18                                                       
CONECT   21    3   19   26                                                  
CONECT   22   16   23                                                       
CONECT   23   17   22   31                                                  
CONECT   24   15   27                                                       
CONECT   25   15   28                                                       
CONECT   26   21   30                                                       
CONECT   27   24   29                                                       
CONECT   28   25   29                                                       
CONECT   29    1   27   28                                                  
CONECT   30    4    5   26                                                  
CONECT   31   23                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0014039
HETATM    1  C1  UNL     1      -1.457  -3.390   0.682  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.750  -2.604  -0.545  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.968  -3.165  -1.299  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.984  -1.205  -0.281  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.126  -0.201  -0.495  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.283  -0.183  -0.840  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.150  -1.150  -0.798  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.566  -0.875  -1.219  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.016  -1.826  -2.130  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.459  -0.833   0.028  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.860  -0.555  -0.459  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.174  -1.629  -1.325  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.883  -0.514   0.632  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.631   0.528   1.645  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.662   1.312   1.560  1.00  0.00           O  
HETATM   16  O4  UNL     1       6.466   0.676   2.736  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.801   1.002  -0.188  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.266   2.346  -0.275  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.469   2.904   0.705  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.027   4.190   0.592  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.252   4.973  -0.508  1.00  0.00           C  
HETATM   22  F1  UNL     1       0.237   6.245  -0.624  1.00  0.00           F  
HETATM   23  C17 UNL     1      -1.046   4.428  -1.493  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.539   3.140  -1.373  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.062   0.636   0.209  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.142   1.402   0.634  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.340   0.835   1.008  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.423   1.590   1.433  1.00  0.00           O  
HETATM   29  C22 UNL     1      -5.476  -0.526   0.962  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.396  -1.290   0.537  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.192  -0.739   0.157  1.00  0.00           C  
HETATM   32  H1  UNL     1      -2.098  -4.319   0.640  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.419  -3.774   0.717  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.647  -2.839   1.622  1.00  0.00           H  
HETATM   35  H4  UNL     1      -0.925  -2.750  -1.291  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.469  -3.954  -0.749  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.624  -3.610  -2.286  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.619  -2.328  -1.602  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.693   0.794  -1.207  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.875  -2.119  -0.433  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.668   0.114  -1.702  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.690  -2.736  -1.935  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.438  -1.830   0.513  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.035  -0.066   0.680  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.820   0.379  -1.039  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.700  -1.225  -2.062  1.00  0.00           H  
HETATM   47  H16 UNL     1       6.900  -0.352   0.201  1.00  0.00           H  
HETATM   48  H17 UNL     1       5.947  -1.525   1.131  1.00  0.00           H  
HETATM   49  H18 UNL     1       7.431   0.891   2.649  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.259   2.272   1.567  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.648   4.600   1.377  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.268   5.048  -2.364  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.161   2.731  -2.159  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.999   2.484   0.659  1.00  0.00           H  
HETATM   55  H24 UNL     1      -7.133   1.946   0.795  1.00  0.00           H  
HETATM   56  H25 UNL     1      -6.421  -1.008   1.256  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.528  -2.345   0.530  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   31
CONECT    5    6   17   17
CONECT    6    7    7   39
CONECT    7    8   40
CONECT    8    9   10   41
CONECT    9   42
CONECT   10   11   43   44
CONECT   11   12   13   45
CONECT   12   46
CONECT   13   14   47   48
CONECT   14   15   15   16
CONECT   16   49
CONECT   17   18   25
CONECT   18   19   19   24
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   21   22   23
CONECT   23   24   24   52
CONECT   24   53
CONECT   25   26   26   31
CONECT   26   27   54
CONECT   27   28   29   29
CONECT   28   55
CONECT   29   30   56
CONECT   30   31   31   57
END

HMDB0014039
     RDKit          3D
5-Hydroxyfluvastatin
 57 59  0  0  0  0  0  0  0  0999 V2000
   -1.4569   -3.3900    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.6042   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -3.1649   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -1.2052   -0.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.2009   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -0.1829   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -1.1502   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -0.8752   -1.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0162   -1.8259   -2.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.8326    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -0.5553   -0.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1739   -1.6293   -1.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -0.5144    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    0.5280    1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    1.3121    1.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660    0.6759    2.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    1.0019   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    2.3457   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    2.9041    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    4.1898    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    4.9729   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    6.2448   -0.6240 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    4.4277   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    3.1404   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    0.6365    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    1.4021    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404    0.8353    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234    1.5902    1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -0.5259    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -1.2900    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -0.7389    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -4.3190    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -3.7741    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -2.8386    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -2.7502   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -3.9543   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -3.6102   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190   -2.3285   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    0.7936   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -2.1193   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.1145   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -2.7360   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -1.8300    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.0657    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    0.3795   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -1.2252   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004   -0.3522    0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472   -1.5248    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313    0.8914    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    2.2719    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476    4.6003    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    5.0480   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    2.7306   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    2.4835    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334    1.9459    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214   -1.0077    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -2.3445    0.5298 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31  4  1  0
 24 18  1  0
 31 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  6
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  6
 12 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  0
 19 50  1  0
 20 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,5R,6E)-7-[3-(4-Fluorophenyl)-5-hydroxy-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate	HMDB

Chemical Formula

C₂₄H₂₆FNO₅

Average Molecular Weight

427.4653

Monoisotopic Molecular Weight

427.179501152

IUPAC Name

(3S,5R,6E)-7-[3-(4-fluorophenyl)-5-hydroxy-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid

Traditional Name

(3S,5R,6E)-7-[3-(4-fluorophenyl)-5-hydroxy-1-isopropylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C12

InChI Identifier

InChI=1S/C24H26FNO5/c1-14(2)26-21-9-7-18(28)12-20(21)24(15-3-5-16(25)6-4-15)22(26)10-8-17(27)11-19(29)13-23(30)31/h3-10,12,14,17,19,27-29H,11,13H2,1-2H3,(H,30,31)/b10-8+/t17-,19-/m0/s1

InChI Key

YCXJQQVRCVXLTP-CLFQVBOOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

Alternative Parents

Substituents

3-phenylpyrrole
N-alkylindole
Hydroxyindole
Indole or derivatives
Medium-chain hydroxy acid
Indole
Medium-chain fatty acid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Heterocyclic fatty acid
Halogenated fatty acid
Beta-hydroxy acid
Halobenzene
Fluorobenzene
Unsaturated fatty acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Fatty acid
Fatty acyl
Aryl halide
Aryl fluoride
Heteroaromatic compound
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Organ

Liver (HMDB: HMDB0014039)
Kidney (HMDB: HMDB0014039)

Cellular substructure

Extracellular (HMDB: HMDB0014039)

Source

Endogenous

Endogenous (HMDB: HMDB0014039)

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	0.012 g/L	ALOGPS
logP	3.76	ALOGPS
logP	3.52	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.84 m³·mol⁻¹	ChemAxon
Polarizability	45.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	229.157	30932474
DeepCCS	[M+Na]+	204.582	30932474
AllCCS	[M+H]+	205.6	32859911
AllCCS	[M+H-H2O]+	203.2	32859911
AllCCS	[M+NH4]+	207.9	32859911
AllCCS	[M+Na]+	208.5	32859911
AllCCS	[M-H]-	204.0	32859911
AllCCS	[M+Na-2H]-	204.7	32859911
AllCCS	[M+HCOO]-	205.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyfluvastatin	CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C12	5863.5	Standard polar	33892256
5-Hydroxyfluvastatin	CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C12	2865.0	Standard non polar	33892256
5-Hydroxyfluvastatin	CC(C)N1C(\C=C\[C@H](O)C[C@H](O)CC(O)=O)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C12	3675.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyfluvastatin,1TMS,isomer #1	CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3477.8	Semi standard non polar	33892256
5-Hydroxyfluvastatin,1TMS,isomer #2	CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3415.6	Semi standard non polar	33892256
5-Hydroxyfluvastatin,1TMS,isomer #3	CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3434.1	Semi standard non polar	33892256
5-Hydroxyfluvastatin,1TMS,isomer #4	CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C)=CC=C21	3466.1	Semi standard non polar	33892256
5-Hydroxyfluvastatin,2TMS,isomer #1	CC(C)N1C(/C=C/[C@@H](C[C@@H](CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3407.4	Semi standard non polar	33892256
5-Hydroxyfluvastatin,2TMS,isomer #2	CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3408.2	Semi standard non polar	33892256
5-Hydroxyfluvastatin,2TMS,isomer #3	CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C)=CC=C21	3442.3	Semi standard non polar	33892256
5-Hydroxyfluvastatin,2TMS,isomer #4	CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3369.3	Semi standard non polar	33892256
5-Hydroxyfluvastatin,2TMS,isomer #5	CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C)=CC=C21	3403.6	Semi standard non polar	33892256
5-Hydroxyfluvastatin,2TMS,isomer #6	CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C)=CC=C21	3412.5	Semi standard non polar	33892256
5-Hydroxyfluvastatin,3TMS,isomer #1	CC(C)N1C(/C=C/[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3390.6	Semi standard non polar	33892256
5-Hydroxyfluvastatin,3TMS,isomer #2	CC(C)N1C(/C=C/[C@@H](C[C@@H](CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C)=CC=C21	3426.6	Semi standard non polar	33892256
5-Hydroxyfluvastatin,3TMS,isomer #3	CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C)=CC=C21	3417.6	Semi standard non polar	33892256
5-Hydroxyfluvastatin,3TMS,isomer #4	CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C)=CC=C21	3378.8	Semi standard non polar	33892256
5-Hydroxyfluvastatin,4TMS,isomer #1	CC(C)N1C(/C=C/[C@@H](C[C@@H](CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C)=CC=C21	3408.3	Semi standard non polar	33892256
5-Hydroxyfluvastatin,1TBDMS,isomer #1	CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3723.0	Semi standard non polar	33892256
5-Hydroxyfluvastatin,1TBDMS,isomer #2	CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3656.2	Semi standard non polar	33892256
5-Hydroxyfluvastatin,1TBDMS,isomer #3	CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3674.8	Semi standard non polar	33892256
5-Hydroxyfluvastatin,1TBDMS,isomer #4	CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	3689.4	Semi standard non polar	33892256
5-Hydroxyfluvastatin,2TBDMS,isomer #1	CC(C)N1C(/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)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3848.2	Semi standard non polar	33892256
5-Hydroxyfluvastatin,2TBDMS,isomer #2	CC(C)N1C(/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)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3848.2	Semi standard non polar	33892256
5-Hydroxyfluvastatin,2TBDMS,isomer #3	CC(C)N1C(/C=C/[C@@H](C[C@H](O)CC(=O)O)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	3883.6	Semi standard non polar	33892256
5-Hydroxyfluvastatin,2TBDMS,isomer #4	CC(C)N1C(/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)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3785.9	Semi standard non polar	33892256
5-Hydroxyfluvastatin,2TBDMS,isomer #5	CC(C)N1C(/C=C/[C@H](O)C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	3820.9	Semi standard non polar	33892256
5-Hydroxyfluvastatin,2TBDMS,isomer #6	CC(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O[Si](C)(C)C(C)(C)C)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	3831.0	Semi standard non polar	33892256
5-Hydroxyfluvastatin,3TBDMS,isomer #1	CC(C)N1C(/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)=C(C2=CC=C(F)C=C2)C2=CC(O)=CC=C21	3964.8	Semi standard non polar	33892256
5-Hydroxyfluvastatin,3TBDMS,isomer #2	CC(C)N1C(/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)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4025.1	Semi standard non polar	33892256
5-Hydroxyfluvastatin,3TBDMS,isomer #3	CC(C)N1C(/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)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4031.0	Semi standard non polar	33892256
5-Hydroxyfluvastatin,3TBDMS,isomer #4	CC(C)N1C(/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)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	3963.4	Semi standard non polar	33892256
5-Hydroxyfluvastatin,4TBDMS,isomer #1	CC(C)N1C(/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)=C(C2=CC=C(F)C=C2)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	4142.4	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 - 5-Hydroxyfluvastatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-8059300000-0d73c44045067200f971	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyfluvastatin GC-MS (3 TMS) - 70eV, Positive	splash10-004i-7210459000-0918ac631ebb1273edb4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyfluvastatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyfluvastatin 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 - 5-Hydroxyfluvastatin 10V, Positive-QTOF	splash10-03dl-0008900000-c5e0e4bf3e8396ad0a8e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyfluvastatin 20V, Positive-QTOF	splash10-03xu-2019200000-0a6ba4e10d0db4844a91	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyfluvastatin 40V, Positive-QTOF	splash10-014u-8297000000-ed1264652f90059b214c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyfluvastatin 10V, Negative-QTOF	splash10-004i-1006900000-9be592465f9bec1dc2e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyfluvastatin 20V, Negative-QTOF	splash10-0c09-6109200000-8d8dfab65a682728d55a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyfluvastatin 40V, Negative-QTOF	splash10-0a4i-9025000000-c4c2ef8893a0493449c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyfluvastatin 10V, Negative-QTOF	splash10-004i-0004900000-635f4ca0b7765dfe5fce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyfluvastatin 20V, Negative-QTOF	splash10-022i-2009000000-e78cb6d9baef6646f252	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyfluvastatin 40V, Negative-QTOF	splash10-0006-5095000000-987d500522d5b7eb92cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyfluvastatin 10V, Positive-QTOF	splash10-01t9-0003900000-b51e7721762fc8681a0b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyfluvastatin 20V, Positive-QTOF	splash10-01ox-0059500000-ab87194f6c7a0ae608df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyfluvastatin 40V, Positive-QTOF	splash10-0uec-0092000000-ac6f4a91df0841abae3d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

30776730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124518231

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 5-Hydroxyfluvastatin (HMDB0014039)

MOL for HMDB0014039 (5-Hydroxyfluvastatin)

3D MOL for HMDB0014039 (5-Hydroxyfluvastatin)

3D SDF for HMDB0014039 (5-Hydroxyfluvastatin)

3D-SDF for HMDB0014039 (5-Hydroxyfluvastatin)

PDB for HMDB0014039 (5-Hydroxyfluvastatin)

3D PDB for HMDB0014039 (5-Hydroxyfluvastatin)

SMILES for HMDB0014039 (5-Hydroxyfluvastatin)

INCHI for HMDB0014039 (5-Hydroxyfluvastatin)

Structure for HMDB0014039 (5-Hydroxyfluvastatin)

3D Structure for HMDB0014039 (5-Hydroxyfluvastatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra