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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:04:46 UTC

Update Date

2021-09-26 23:08:50 UTC

HMDB ID

HMDB0254692

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mevastatin

Description

8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Mevastatin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mevastatin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004241510382D          

 28 30  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    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
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 17 28  1  0  0  0  0
  8 28  1  0  0  0  0
 12 28  1  0  0  0  0
M  END

HMDB0254692
     RDKit          3D
Mevastatin
 62 64  0  0  0  0  0  0  0  0999 V2000
   -6.1740    2.4593   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013    2.0234    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    0.8514   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    1.1666   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    0.2610    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    0.7921    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.8097    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -1.3404    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -2.6923    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -3.6055    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -3.7390    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -2.6388    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -2.7505   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -1.9921   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.1227   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -0.3720   -2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.3114   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.2300    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.1097   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    1.5971   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    0.4747   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    0.9926    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    1.2370   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976    2.2954    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    2.3616    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    2.4404    2.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    2.3306    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.2970    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    3.4843   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    1.7031   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902    2.4269   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124    2.8921    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    1.7460    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845    0.0555   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    1.2887   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    2.0363   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    0.2645   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.7329    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -2.5467    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -3.1372    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -4.5813    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -3.1689    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -4.6891    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -3.4532    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -2.0276   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -1.7768   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    0.7124   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -0.6705   -3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.6575   -3.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    0.4836   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -0.5665    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    0.8530    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.9910   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    0.5568   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    2.3432   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218   -0.0719    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.1821   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    0.2574    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998    0.6700   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    3.1762    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5905    2.2987    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -0.9288    1.9977 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
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  0
 28  8  1  0
 28 12  1  0
 27 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 28 62  1  0
M  END

  Mrv1533004241510382D          

 28 30  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    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
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 17 28  1  0  0  0  0
  8 28  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254692

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3

> <INCHI_KEY>
AJLFOPYRIVGYMJ-UHFFFAOYSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.52

> <EXACT_MASS>
390.240624195

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.4662803643963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.6151678180000006

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537666911102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8361812244930835

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
108.63379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mevastatin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254692
     RDKit          3D
Mevastatin
 62 64  0  0  0  0  0  0  0  0999 V2000
   -6.1740    2.4593   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013    2.0234    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    0.8514   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    1.1666   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    0.2610    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    0.7921    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.8097    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -1.3404    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -2.6923    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -3.6055    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -3.7390    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -2.6388    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -2.7505   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -1.9921   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.1227   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -0.3720   -2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.3114   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.2300    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.1097   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    1.5971   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    0.4747   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    0.9926    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    1.2370   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976    2.2954    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    2.3616    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    2.4404    2.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    2.3306    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.2970    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    3.4843   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    1.7031   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902    2.4269   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124    2.8921    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    1.7460    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845    0.0555   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    1.2887   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    2.0363   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    0.2645   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.7329    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -2.5467    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -3.1372    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -4.5813    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -3.1689    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -4.6891    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -3.4532    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -2.0276   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -1.7768   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    0.7124   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -0.6705   -3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.6575   -3.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    0.4836   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -0.5665    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    0.8530    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.9910   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    0.5568   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    2.3432   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218   -0.0719    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.1821   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    0.2574    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998    0.6700   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    3.1762    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5905    2.2987    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -0.9288    1.9977 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
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  0
 28  8  1  0
 28 12  1  0
 27 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 28 62  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337   0.000   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   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20                                                       
CONECT   28   17    8   12                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0254801
HETATM    1  C1  UNL     1       1.975   3.452   2.710  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.681   2.270   1.819  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.746   2.099   0.760  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.108   1.874   1.379  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.379   0.989  -0.187  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.248   1.236  -1.414  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.178  -0.293   0.235  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.827  -1.407  -0.575  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.083  -2.277  -0.590  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.971  -3.447   0.398  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.803  -4.205  -0.116  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.676  -3.530  -0.271  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.536  -4.184  -0.773  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.702  -3.664  -0.486  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.757  -2.443   0.330  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.578  -2.859   1.779  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.656  -1.456  -0.048  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.881  -0.846  -1.384  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.166  -0.077  -1.510  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.279   1.078  -0.544  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.622   1.726  -0.814  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.521   2.702  -1.971  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.787   3.076  -2.364  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.703   3.869  -1.466  1.00  0.00           C  
HETATM   25  C22 UNL     1      -1.510   3.355  -0.761  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.790   4.210  -0.150  1.00  0.00           O  
HETATM   27  O5  UNL     1      -1.241   2.004  -0.799  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.700  -2.089   0.100  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.065   3.732   2.642  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.351   4.309   2.408  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.793   3.194   3.783  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.700   2.446   1.340  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.575   1.386   2.457  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.804   3.040   0.176  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.051   1.244   2.288  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.723   1.283   0.641  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.575   2.846   1.555  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.688  -1.131  -1.630  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.226  -2.759  -1.580  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.993  -1.676  -0.403  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.832  -3.086   1.434  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.911  -4.015   0.275  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.844  -5.245  -0.357  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.437  -5.099  -1.380  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.584  -4.143  -0.852  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.751  -2.009   0.240  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.020  -2.063   2.351  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.897  -3.746   1.804  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.555  -3.073   2.234  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.728  -0.647   0.700  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.073  -0.134  -1.631  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.890  -1.587  -2.222  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.152   0.381  -2.523  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.066  -0.726  -1.491  1.00  0.00           H  
HETATM   55  H27 UNL     1      -2.175   0.774   0.515  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.912   2.296   0.083  1.00  0.00           H  
HETATM   57  H29 UNL     1      -4.401   0.951  -0.992  1.00  0.00           H  
HETATM   58  H30 UNL     1      -2.974   2.278  -2.836  1.00  0.00           H  
HETATM   59  H31 UNL     1      -5.424   2.931  -1.625  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.355   4.468  -0.794  1.00  0.00           H  
HETATM   61  H33 UNL     1      -2.365   4.517  -2.300  1.00  0.00           H  
HETATM   62  H34 UNL     1       0.980  -2.100   1.203  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4    5   34
CONECT    4   35   36   37
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   28   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   12   43
CONECT   12   13   28
CONECT   13   14   14   44
CONECT   14   15   45
CONECT   15   16   17   46
CONECT   16   47   48   49
CONECT   17   18   28   50
CONECT   18   19   51   52
CONECT   19   20   53   54
CONECT   20   21   27   55
CONECT   21   22   56   57
CONECT   22   23   24   58
CONECT   23   59
CONECT   24   25   60   61
CONECT   25   26   26   27
CONECT   28   62
END

HMDB0254692
     RDKit          3D
Mevastatin
 62 64  0  0  0  0  0  0  0  0999 V2000
   -6.1740    2.4593   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013    2.0234    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    0.8514   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    1.1666   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    0.2610    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    0.7921    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.8097    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -1.3404    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -2.6923    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -3.6055    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -3.7390    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -2.6388    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -2.7505   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -1.9921   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -1.1227   -1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -0.3720   -2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.3114   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.2300    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.1097   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    1.5971   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    0.4747   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    0.9926    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    1.2370   -1.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976    2.2954    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    2.3616    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    2.4404    2.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    2.3306    0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.2970    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    3.4843   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    1.7031   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1902    2.4269   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124    2.8921    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5303    1.7460    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845    0.0555   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    1.2887   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564    2.0363   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    0.2645   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.7329    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2276   -2.5467    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -3.1372    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -4.5813    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -3.1689    3.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -4.6891    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -3.4532    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -2.0276   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -1.7768   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    0.7124   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953   -0.6705   -3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.6575   -3.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    0.4836   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -0.5665    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    0.8530    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.9910   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    0.5568   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    2.3432   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218   -0.0719    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -0.1821   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    0.2574    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998    0.6700   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    3.1762    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5905    2.2987    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -0.9288    1.9977 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
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  1 30  1  0
  1 31  1  0
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  2 33  1  0
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 28 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-[2-(4-Hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoic acid	Generator

Chemical Formula

C₂₃H₃₄O₅

Average Molecular Weight

390.52

Monoisotopic Molecular Weight

390.240624195

IUPAC Name

8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate

Traditional Name

mevastatin

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12

InChI Identifier

InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3

InChI Key

AJLFOPYRIVGYMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Fatty acid ester
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.13	ALOGPS
logP	3.62	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.91	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.63 m³·mol⁻¹	ChemAxon
Polarizability	43.47 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]-	226.764	30932474
DeepCCS	[M+Na]+	202.034	30932474
AllCCS	[M+H]+	199.2	32859911
AllCCS	[M+H-H2O]+	196.7	32859911
AllCCS	[M+NH4]+	201.5	32859911
AllCCS	[M+Na]+	202.2	32859911
AllCCS	[M-H]-	197.9	32859911
AllCCS	[M+Na-2H]-	198.9	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mevastatin,1TMS,isomer #1	CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O[Si](C)(C)C)CC(=O)O3)C21	3110.6	Semi standard non polar	33892256
Mevastatin,1TMS,isomer #1	CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O[Si](C)(C)C)CC(=O)O3)C21	2999.0	Standard non polar	33892256
Mevastatin,1TMS,isomer #1	CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O[Si](C)(C)C)CC(=O)O3)C21	4113.7	Standard polar	33892256
Mevastatin,1TBDMS,isomer #1	CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O[Si](C)(C)C(C)(C)C)CC(=O)O3)C21	3336.5	Semi standard non polar	33892256
Mevastatin,1TBDMS,isomer #1	CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O[Si](C)(C)C(C)(C)C)CC(=O)O3)C21	3253.6	Standard non polar	33892256
Mevastatin,1TBDMS,isomer #1	CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O[Si](C)(C)C(C)(C)C)CC(=O)O3)C21	4233.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mevastatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-06ts-7094000000-378ce95befecef70a748	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mevastatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mevastatin 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 - Mevastatin 10V, Positive-QTOF	splash10-000i-0391000000-db2d7a20939c3bb759de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mevastatin 20V, Positive-QTOF	splash10-052o-2497000000-7d16b1472a5784e76375	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mevastatin 40V, Positive-QTOF	splash10-03di-1920000000-0df08cb35300ef2ea018	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mevastatin 10V, Negative-QTOF	splash10-000i-2109000000-949247e8fe6f1070883c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mevastatin 20V, Negative-QTOF	splash10-0fe1-7339000000-eba0a3769b2da7d9123f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mevastatin 40V, Negative-QTOF	splash10-054x-6922000000-d91e4ba1493d96960bc4	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

2854

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Mevastatin (HMDB0254692)

MOL for HMDB0254692 (Mevastatin)

3D MOL for HMDB0254692 (Mevastatin)

3D SDF for HMDB0254692 (Mevastatin)

3D-SDF for HMDB0254692 (Mevastatin)

PDB for HMDB0254692 (Mevastatin)

3D PDB for HMDB0254692 (Mevastatin)

SMILES for HMDB0254692 (Mevastatin)

INCHI for HMDB0254692 (Mevastatin)

Structure for HMDB0254692 (Mevastatin)

3D Structure for HMDB0254692 (Mevastatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra