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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 15:40:00 UTC

HMDB ID

HMDB0014038

Secondary Accession Numbers

HMDB14038

Metabolite Identification

Common Name

N-Deisopropyl-fluvastatin

Description

N-Deisopropyl-fluvastatin is only found in individuals that have used or taken Fluvastatin. N-Deisopropyl-fluvastatin is a metabolite of Fluvastatin. N-deisopropyl-fluvastatin 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
 27 29  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
    4.3412   -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
    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
  1 26  1  0  0  0  0
 15  2  1  6  0  0  0
 18  3  1  6  0  0  0
  4 27  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0014038
     RDKit          3D
N-Deisopropyl-fluvastatin
 47 49  0  0  0  0  0  0  0  0999 V2000
    4.5011    2.0115    0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    1.3536   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    2.0798   -1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.0910   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -0.9254   -0.1706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8938   -2.2607   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -0.5189    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -1.3636    2.0176 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3465   -0.9943    3.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -1.5345    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -0.5944    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -0.9279    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -2.1059   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -2.0529   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133   -2.9974   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244   -2.6551   -1.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035   -1.3531   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138   -0.4388   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.7376   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -0.0607    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    1.3636    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    1.8180    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.1854    1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    4.1147    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440    5.4568    1.2332 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    3.6776   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    2.3233   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    2.7745   -2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -0.2214   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -0.4722   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -0.8142   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -2.3229   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -0.7852    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    0.5387    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -2.4057    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.1078    3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -2.5175    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.3903    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -2.9843   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -4.0026   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378   -3.3725   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.1281   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853    0.5724   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    1.0880    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    3.5500    2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    4.4273   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    2.0210   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  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
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 12  2  0
 27 21  1  0
 19 14  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  6
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
 27 47  1  0
M  END

[NO NAME]
  Mrv0541 09021218002D          
Created with ChemWriter - http://chemwriter.com
 27 29  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
    4.3412   -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
    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
  1 26  1  0  0  0  0
 15  2  1  6  0  0  0
 18  3  1  6  0  0  0
  4 27  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014038

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H](C[C@@H](O)\C=C\C1=C(C2=CC=CC=C2N1)C1=CC=C(F)C=C1)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20FNO4/c22-14-7-5-13(6-8-14)21-17-3-1-2-4-18(17)23-19(21)10-9-15(24)11-16(25)12-20(26)27/h1-10,15-16,23-25H,11-12H2,(H,26,27)/b10-9+/t15-,16-/m0/s1

> <INCHI_KEY>
POFAWBXODXSMNI-IGXNXKSNSA-N

> <FORMULA>
C21H20FNO4

> <MOLECULAR_WEIGHT>
369.3862

> <EXACT_MASS>
369.137636338

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6797898367938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.828890048666666

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.54133364430453

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.715795560880031

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8401489646677467

> <JCHEM_POLAR_SURFACE_AREA>
93.54999999999998

> <JCHEM_REFRACTIVITY>
100.79120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014038
     RDKit          3D
N-Deisopropyl-fluvastatin
 47 49  0  0  0  0  0  0  0  0999 V2000
    4.5011    2.0115    0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    1.3536   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    2.0798   -1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.0910   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -0.9254   -0.1706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8938   -2.2607   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -0.5189    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -1.3636    2.0176 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3465   -0.9943    3.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -1.5345    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -0.5944    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -0.9279    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -2.1059   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -2.0529   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133   -2.9974   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244   -2.6551   -1.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035   -1.3531   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138   -0.4388   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.7376   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -0.0607    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    1.3636    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    1.8180    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.1854    1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    4.1147    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440    5.4568    1.2332 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    3.6776   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    2.3233   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    2.7745   -2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -0.2214   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -0.4722   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -0.8142   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -2.3229   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -0.7852    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    0.5387    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -2.4057    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.1078    3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -2.5175    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.3903    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -2.9843   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -4.0026   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378   -3.3725   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.1281   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853    0.5724   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    1.0880    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    3.5500    2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    4.4273   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    2.0210   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  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
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 12  2  0
 27 21  1  0
 19 14  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  6
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
 27 47  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       8.104  -0.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.748  -1.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.205   0.360   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -0.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.644  -0.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.683   1.823   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -2.420   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.660   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.954  -2.214   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.724  -3.547   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.414  -2.214   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.264  -3.547   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.080  -1.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.080  -0.110   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.655   2.969   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.190   2.141   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.034  -4.881   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.133   4.433   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.668   3.605   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.640   4.751   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.574  -4.881   0.000  0.00  0.00           C+0
CONECT    1   26                                                            
CONECT    2   15                                                            
CONECT    3   18                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6    7    8                                                       
CONECT    7    6    9   11                                                  
CONECT    8    6   10   13                                                  
CONECT    9    7   10   12                                                  
CONECT   10    8    9   14                                                  
CONECT   11    7   17                                                       
CONECT   12    9   21   22                                                  
CONECT   13    8   19                                                       
CONECT   14   10   20                                                       
CONECT   15    2   16   17                                                  
CONECT   16   15   18                                                       
CONECT   17   11   15                                                       
CONECT   18    3   16   23                                                  
CONECT   19   13   20                                                       
CONECT   20   14   19                                                       
CONECT   21   12   24                                                       
CONECT   22   12   25                                                       
CONECT   23   18   27                                                       
CONECT   24   21   26                                                       
CONECT   25   22   26                                                       
CONECT   26    1   24   25                                                  
CONECT   27    4    5   23                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0014038
HETATM    1  O1  UNL     1       4.501   2.012   0.155  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.260   1.354  -0.887  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.743   2.080  -1.959  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.532  -0.091  -0.896  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.506  -0.925  -0.171  1.00  0.00           C  
HETATM    6  O3  UNL     1       3.894  -2.261  -0.252  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.454  -0.519   1.270  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.435  -1.364   2.018  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.346  -0.994   3.330  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.160  -1.534   1.306  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.252  -0.594   1.089  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.982  -0.928   0.354  1.00  0.00           C  
HETATM   13  N1  UNL     1      -1.346  -2.106  -0.152  1.00  0.00           N  
HETATM   14  C9  UNL     1      -2.554  -2.053  -0.768  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.313  -2.997  -1.420  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.524  -2.655  -1.962  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.003  -1.353  -1.860  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.214  -0.439  -1.200  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.990  -0.738  -0.641  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.001  -0.061   0.056  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.067   1.364   0.376  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.329   1.818   1.650  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.386   3.185   1.925  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.183   4.115   0.936  1.00  0.00           C  
HETATM   25  F1  UNL     1      -2.244   5.457   1.233  1.00  0.00           F  
HETATM   26  C20 UNL     1      -1.921   3.678  -0.335  1.00  0.00           C  
HETATM   27  C21 UNL     1      -1.866   2.323  -0.604  1.00  0.00           C  
HETATM   28  H1  UNL     1       4.284   2.775  -2.457  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.553  -0.221  -0.452  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.652  -0.472  -1.954  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.495  -0.814  -0.650  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.866  -2.323  -0.161  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.444  -0.785   1.707  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.280   0.539   1.457  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.916  -2.406   2.032  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.934  -0.108   3.484  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.903  -2.517   0.900  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.458   0.390   1.465  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.798  -2.984  -0.103  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.966  -4.003  -1.510  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.138  -3.373  -2.479  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.958  -1.128  -2.295  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.585   0.572  -1.112  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.491   1.088   2.439  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.588   3.550   2.926  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.760   4.427  -1.117  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.660   2.021  -1.603  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6    7   31
CONECT    6   32
CONECT    7    8   33   34
CONECT    8    9   10   35
CONECT    9   36
CONECT   10   11   11   37
CONECT   11   12   38
CONECT   12   13   20   20
CONECT   13   14   39
CONECT   14   15   15   19
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   44
CONECT   23   24   24   45
CONECT   24   25   26
CONECT   26   27   27   46
CONECT   27   47
END

HMDB0014038
     RDKit          3D
N-Deisopropyl-fluvastatin
 47 49  0  0  0  0  0  0  0  0999 V2000
    4.5011    2.0115    0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    1.3536   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    2.0798   -1.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -0.0910   -0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -0.9254   -0.1706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8938   -2.2607   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -0.5189    1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -1.3636    2.0176 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3465   -0.9943    3.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -1.5345    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -0.5944    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -0.9279    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -2.1059   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -2.0529   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133   -2.9974   -1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5244   -2.6551   -1.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035   -1.3531   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138   -0.4388   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.7376   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -0.0607    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    1.3636    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    1.8180    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.1854    1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    4.1147    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440    5.4568    1.2332 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213    3.6776   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    2.3233   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    2.7745   -2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -0.2214   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -0.4722   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -0.8142   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -2.3229   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -0.7852    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    0.5387    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -2.4057    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.1078    3.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -2.5175    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.3903    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -2.9843   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -4.0026   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378   -3.3725   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.1281   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5853    0.5724   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    1.0880    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    3.5500    2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    4.4273   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    2.0210   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  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
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 12  2  0
 27 21  1  0
 19 14  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  6
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₁H₂₀FNO₄

Average Molecular Weight

369.3862

Monoisotopic Molecular Weight

369.137636338

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O[C@@H](C[C@@H](O)\C=C\C1=C(C2=CC=CC=C2N1)C1=CC=C(F)C=C1)CC(O)=O

InChI Identifier

InChI=1S/C21H20FNO4/c22-14-7-5-13(6-8-14)21-17-3-1-2-4-18(17)23-19(21)10-9-15(24)11-16(25)12-20(26)27/h1-10,15-16,23-25H,11-12H2,(H,26,27)/b10-9+/t15-,16-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Biological location

Excreta

Urine

Cellular substructure

Macromolecular complex

Blood

Extracellular

Ingestion

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	0.014 g/L	ALOGPS
logP	10^(2.89) g/L	ALOGPS
logP	10^(2.83) g/L	ChemAxon
logS	10^(-4.4) g/L	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.79 m³·mol⁻¹	ChemAxon
Polarizability	38.68 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+H]+	188.643	30932474
DeepCCS	[M-H]-	186.248	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Deisopropyl-fluvastatin	O[C@@H](C[C@@H](O)\C=C\C1=C(C2=CC=CC=C2N1)C1=CC=C(F)C=C1)CC(O)=O	5582.2	Standard polar	33892256
N-Deisopropyl-fluvastatin	O[C@@H](C[C@@H](O)\C=C\C1=C(C2=CC=CC=C2N1)C1=CC=C(F)C=C1)CC(O)=O	2868.3	Standard non polar	33892256
N-Deisopropyl-fluvastatin	O[C@@H](C[C@@H](O)\C=C\C1=C(C2=CC=CC=C2N1)C1=CC=C(F)C=C1)CC(O)=O	3403.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Deisopropyl-fluvastatin,1TMS,isomer #1	C[Si](C)(C)O[C@H](CC(=O)O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1	3244.1	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,1TMS,isomer #2	C[Si](C)(C)O[C@@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)C[C@H](O)CC(=O)O	3300.2	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,1TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1	3279.6	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,1TMS,isomer #4	C[Si](C)(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C21	3261.0	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C	3268.2	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,2TMS,isomer #2	C[Si](C)(C)O[C@H](CC(=O)O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C	3275.6	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,2TMS,isomer #3	C[Si](C)(C)O[C@H](CC(=O)O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C	3224.4	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,2TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C	3292.6	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,2TMS,isomer #5	C[Si](C)(C)O[C@@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)C[C@H](O)CC(=O)O	3272.6	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,2TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C	3236.3	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C)O[Si](C)(C)C	3307.2	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,3TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@H](C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)O[Si](C)(C)C	3218.2	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,3TMS,isomer #3	C[Si](C)(C)O[C@H](CC(=O)O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)O[Si](C)(C)C	3256.9	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,3TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)O[Si](C)(C)C	3255.2	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3271.4	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2885.8	Standard non polar	33892256
N-Deisopropyl-fluvastatin,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3348.4	Standard polar	33892256
N-Deisopropyl-fluvastatin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H](CC(=O)O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1	3527.4	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)C[C@H](O)CC(=O)O	3573.5	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1	3553.6	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(/C=C/[C@H](O)C[C@H](O)CC(=O)O)=C(C2=CC=C(F)C=C2)C2=CC=CC=C21	3428.1	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C(C)(C)C	3762.6	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H](CC(=O)O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C(C)(C)C	3785.9	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](CC(=O)O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3605.8	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C(C)(C)C	3781.1	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)C[C@H](O)CC(=O)O	3674.5	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](O)C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3624.7	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2[NH]1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3953.5	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C[C@@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3789.7	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](CC(=O)O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3831.5	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](O)C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3852.7	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4000.7	Semi standard non polar	33892256
N-Deisopropyl-fluvastatin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3585.4	Standard non polar	33892256
N-Deisopropyl-fluvastatin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3586.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Deisopropyl-fluvastatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvo-5092000000-98c226e0db0d6cca5b03	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Deisopropyl-fluvastatin GC-MS (3 TMS) - 70eV, Positive	splash10-009i-9215550000-0a3e98995d986b86bce3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Deisopropyl-fluvastatin 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-Deisopropyl-fluvastatin 10V, Positive-QTOF	splash10-0ue9-0019000000-77104d3eea0d9c56b59b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 20V, Positive-QTOF	splash10-0ff0-3079000000-b77c881ed2c8240feabb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 40V, Positive-QTOF	splash10-03di-6191000000-daf593e4e9c75594866e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 10V, Negative-QTOF	splash10-014i-1019000000-fa2240e1d518ebfef548	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 20V, Negative-QTOF	splash10-0r00-9278000000-3c2ece1356bda1648da2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 40V, Negative-QTOF	splash10-0a4i-9160000000-55725a772d5d6f7c2ff0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 10V, Negative-QTOF	splash10-0ldi-0009000000-cdd903da09b114b588f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 20V, Negative-QTOF	splash10-08fr-1094000000-565e077687dac844d38d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 40V, Negative-QTOF	splash10-00li-2093000000-3f500c4166dc48c702e7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 10V, Positive-QTOF	splash10-00di-0039000000-fd89232d00ce5ca53e6d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 20V, Positive-QTOF	splash10-001i-0049000000-319b6b8fdf240673079f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Deisopropyl-fluvastatin 40V, Positive-QTOF	splash10-00dr-0291000000-8b571cc7cfa05d5f95e2	2021-09-24	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

30776732

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750727

PDB ID

Not Available

ChEBI ID

174922

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-Deisopropyl-fluvastatin (HMDB0014038)

MOL for HMDB0014038 (N-Deisopropyl-fluvastatin)

3D MOL for HMDB0014038 (N-Deisopropyl-fluvastatin)

3D SDF for HMDB0014038 (N-Deisopropyl-fluvastatin)

3D-SDF for HMDB0014038 (N-Deisopropyl-fluvastatin)

PDB for HMDB0014038 (N-Deisopropyl-fluvastatin)

3D PDB for HMDB0014038 (N-Deisopropyl-fluvastatin)

SMILES for HMDB0014038 (N-Deisopropyl-fluvastatin)

INCHI for HMDB0014038 (N-Deisopropyl-fluvastatin)

Structure for HMDB0014038 (N-Deisopropyl-fluvastatin)

3D Structure for HMDB0014038 (N-Deisopropyl-fluvastatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra