NP-MRD: Showing NP-Card for mevastatin5hydroxyacid (NP0185819)

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Record Information

Version

2.0

Created at

2022-09-04 01:23:49 UTC

Updated at

2022-09-04 01:23:49 UTC

NP-MRD ID

NP0185819

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mevastatin5hydroxyacid

Description

AC1NBIS0 belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. mevastatin5hydroxyacid is found in Penicillium javanicum. AC1NBIS0 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522352D          

 29 30  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    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
   -0.0000    1.6500    0.0000 C   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
    0.7145    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
    2.1434    2.8875    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  0  0  0  0
  8 29  1  0  0  0  0
 12 29  1  0  0  0  0
M  END

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
   -4.6864    3.4041   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    2.2791   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    2.4405   -0.0047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3228    3.7329    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    1.2556    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.4732    1.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.0161    0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -1.1702    1.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0346   -1.7579    1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848   -1.8511    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -3.0121   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -3.1371   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -4.3423   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529   -4.6330   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -3.8113   -0.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8613   -3.3889   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -2.6613    0.4864 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4351   -1.7028    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.4503    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    0.3851    1.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2581    1.5314    1.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    0.6176   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    1.4245   -0.1941 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5830    1.5156   -1.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    2.8537    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    3.4858    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855    2.9436    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828    4.6643   -0.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -2.1005    0.0850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0783    3.5810   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080    3.0848   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8141    4.3421   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    1.3072   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    2.3386    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    2.3936   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    4.5348    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907    3.6761    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073    3.9076    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -0.9096    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -1.0506    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -2.7715    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455   -2.0419    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -0.9097   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -3.7895   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -4.9731   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -5.5610   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -4.4859    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -4.3187   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -2.6808   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -3.0393   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761   -3.0439    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -2.2409    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -1.4149   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    0.2131    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086   -0.6444    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -0.2490    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.2937    2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -0.3899   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    1.0604   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472    0.8957    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008    2.2799   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609    3.4440   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    2.9629    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041    4.7129   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993   -1.4858   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 28  1  0
 26 27  2  0
 17 29  1  0
 29  8  1  0
 29 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  6
  4 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  1
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  1
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  1
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  1
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  1
 24 61  1  0
 25 62  1  0
 25 63  1  0
 28 64  1  0
 29 65  1  6
M  END


  Mrv1533004171522352D          

 29 30  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    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
   -0.0000    1.6500    0.0000 C   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
    0.7145    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
    2.1434    2.8875    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  0  0  0  0
  8 29  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185819

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC(O)CC(O)CC(O)=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)

> <INCHI_KEY>
BOZILQFLQYBIIY-UHFFFAOYSA-N

> <FORMULA>
C23H36O6

> <MOLECULAR_WEIGHT>
408.535

> <EXACT_MASS>
408.251188879

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.694040892586145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoic acid

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
2.9506966933333336

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.890242521752814

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.212298804304482

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721465066714238

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
112.12599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MEVASTATIN5hydroxyacid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   17    8   12                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₆O₆

Average Mass

408.5350 Da

Monoisotopic Mass

408.25119 Da

IUPAC Name

3,5-dihydroxy-7-{2-methyl-8-[(2-methylbutanoyl)oxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}heptanoic acid

Traditional Name

MEVASTATIN5hydroxyacid

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC(O)CC(O)CC(O)=O)C12

InChI Identifier

InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)

InChI Key

BOZILQFLQYBIIY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium javanicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Fatty alcohol
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	4.03	ALOGPS
logP	2.95	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	112.13 m³·mol⁻¹	ChemAxon
Polarizability	45.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4468721

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for mevastatin5hydroxyacid (NP0185819)

MOL for NP0185819 (mevastatin5hydroxyacid)

3D MOL for NP0185819 (mevastatin5hydroxyacid)

3D SDF for NP0185819 (mevastatin5hydroxyacid)

3D-SDF for NP0185819 (mevastatin5hydroxyacid)

PDB for NP0185819 (mevastatin5hydroxyacid)

3D PDB for NP0185819 (mevastatin5hydroxyacid)

SMILES for NP0185819 (mevastatin5hydroxyacid)

INCHI for NP0185819 (mevastatin5hydroxyacid)

Structure for NP0185819 (mevastatin5hydroxyacid)

3D Structure for NP0185819 (mevastatin5hydroxyacid)