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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:20:22 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034492

Secondary Accession Numbers

HMDB34492

Metabolite Identification

Common Name

Dihydrovaltrate

Description

Dihydrovaltrate belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Based on a literature review a small amount of articles have been published on Dihydrovaltrate.

Structure

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


  Mrv0541 05061307502D          

 30 32  0  0  0  0            999 V2000
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    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
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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
    3.7439   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   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
    5.6845   -4.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -5.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26  9  1  0  0  0  0
 26 18  1  0  0  0  0
 27 10  1  0  0  0  0
 27 21  1  0  0  0  0
 28 11  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 29 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0034492
     RDKit          3D
Dihydrovaltrate
 62 64  0  0  0  0  0  0  0  0999 V2000
   -2.3359   -6.3055    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -4.8363    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -4.1965    2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -4.1420    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -2.7549    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -2.4947    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -1.5199   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -0.5516   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -0.8600   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772    0.0484   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397    0.3826    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -0.1875    2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    1.3913    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415    2.0193    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    3.0087    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    0.9778   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    0.5368    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.7519    0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.4250   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    0.5424   -0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.4758   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    2.2739   -1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    1.5959   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457    3.0162   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    3.9464   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    3.0631    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.9203   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -1.9744   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -1.9812   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.8067   -1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -6.6614    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -6.4817    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -6.8051    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -2.3761    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -3.3678    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.0062    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -2.0641   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -1.9024   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -0.8913   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    2.1468    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.8899    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.5449   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    2.4849    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    3.7175    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088    3.5486    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938    1.1645   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    0.9495   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398   -0.0178    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.3072    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098    1.2090   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    0.8932    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    1.3949   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    3.2390    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    4.3576   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    4.8697   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713    3.4790   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326    3.4436    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312    2.0330    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622    3.6929   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -0.8580   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -1.2919   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   -2.5660   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  8 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 19 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28  5  1  0
 27  7  1  0
 30 28  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
M  END


  Mrv0541 05061307502D          

 30 32  0  0  0  0            999 V2000
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    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
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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
    3.7439   -4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   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
    5.6845   -4.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -5.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26  9  1  0  0  0  0
 26 18  1  0  0  0  0
 27 10  1  0  0  0  0
 27 21  1  0  0  0  0
 28 11  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 29 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034492

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1CC(OC(C)=O)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3

> <INCHI_KEY>
PHHROXLDZHUIGO-UHFFFAOYSA-N

> <FORMULA>
C22H32O8

> <MOLECULAR_WEIGHT>
424.4847

> <EXACT_MASS>
424.209718

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.53444930817217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(acetyloxy)-1-[(3-methylbutanoyl)oxy]-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-methylbutanoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.486195475666666

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.139397746784327

> <JCHEM_POLAR_SURFACE_AREA>
100.66000000000001

> <JCHEM_REFRACTIVITY>
104.55789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
didrovaltrate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034492
     RDKit          3D
Dihydrovaltrate
 62 64  0  0  0  0  0  0  0  0999 V2000
   -2.3359   -6.3055    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -4.8363    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -4.1965    2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -4.1420    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -2.7549    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -2.4947    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -1.5199   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -0.5516   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -0.8600   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772    0.0484   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397    0.3826    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -0.1875    2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    1.3913    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415    2.0193    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    3.0087    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    0.9778   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    0.5368    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.7519    0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.4250   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    0.5424   -0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.4758   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    2.2739   -1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    1.5959   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457    3.0162   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    3.9464   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    3.0631    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.9203   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -1.9744   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -1.9812   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.8067   -1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -6.6614    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -6.4817    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -6.8051    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -2.3761    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -3.3678    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.0062    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -2.0641   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -1.9024   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -0.8913   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    2.1468    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.8899    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.5449   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    2.4849    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    3.7175    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088    3.5486    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938    1.1645   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    0.9495   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398   -0.0178    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.3072    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098    1.2090   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    0.8932    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    1.3949   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    3.2390    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    4.3576   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    4.8697   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713    3.4790   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326    3.4436    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312    2.0330    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622    3.6929   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -0.8580   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -1.2919   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   -2.5660   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  8 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 19 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28  5  1  0
 27  7  1  0
 30 28  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.980 -11.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.989  -8.436   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.291  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.520 -11.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.520  -8.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.146  -7.190   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.290 -12.598   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.611  -7.666   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.290  -9.931   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6   12   18                                                       
CONECT    7   13   19                                                       
CONECT    8   16   17                                                       
CONECT    9   15   26                                                       
CONECT   10   15   27                                                       
CONECT   11   22   28                                                       
CONECT   12    1    2    6                                                  
CONECT   13    3    4    7                                                  
CONECT   14    5   23   29                                                  
CONECT   15    9   10   16                                                  
CONECT   16    8   15   20                                                  
CONECT   17    8   22   29                                                  
CONECT   18    6   24   26                                                  
CONECT   19    7   25   30                                                  
CONECT   20   16   21   22                                                  
CONECT   21   20   27   30                                                  
CONECT   22   11   17   20   28                                             
CONECT   23   14                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26    9   18                                                       
CONECT   27   10   21                                                       
CONECT   28   11   22                                                       
CONECT   29   14   17                                                       
CONECT   30   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0034492
HETATM    1  C1  UNL     1      -2.336  -6.305   1.050  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.093  -4.836   1.178  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.567  -4.197   2.149  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.346  -4.142   0.240  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.084  -2.755   0.313  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.392  -2.495   0.295  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.631  -1.520  -0.859  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.632  -0.552  -0.386  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.042  -0.860  -0.616  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.977   0.048  -0.148  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.240   0.383   1.152  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.585  -0.188   2.060  1.00  0.00           O  
HETATM   13  C9  UNL     1       5.263   1.391   1.561  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.942   2.019   0.363  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.943   3.009   0.905  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.697   0.978  -0.435  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.246   0.537   0.228  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.136   0.752   0.420  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.978   0.425  -0.659  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.345   0.542  -0.313  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.182   1.476  -0.859  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.673   2.274  -1.727  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.619   1.596  -0.493  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.946   3.016  -0.057  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.636   3.946  -1.199  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.396   3.063   0.333  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.690  -0.920  -1.208  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.692  -1.974  -0.821  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.076  -1.981  -1.057  1.00  0.00           C  
HETATM   30  O8  UNL     1      -2.226  -2.807  -1.847  1.00  0.00           O  
HETATM   31  H1  UNL     1      -1.751  -6.661   0.171  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.407  -6.482   0.840  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.009  -6.805   1.975  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.575  -2.376   1.236  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.026  -3.368   0.148  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.659  -2.006   1.276  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.077  -2.064  -1.744  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.202  -1.902  -0.245  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.169  -0.891  -1.738  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.799   2.147   2.227  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.061   0.890   2.158  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.196   2.545  -0.269  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.882   2.485   1.222  1.00  0.00           H  
HETATM   44  H14 UNL     1       7.227   3.717   0.101  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.509   3.549   1.774  1.00  0.00           H  
HETATM   46  H16 UNL     1       7.794   1.165  -0.397  1.00  0.00           H  
HETATM   47  H17 UNL     1       6.340   0.949  -1.501  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.540  -0.018   0.052  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.938   1.307   0.609  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.810   1.209  -1.453  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.849   0.893   0.314  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.272   1.395  -1.375  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.304   3.239   0.828  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.598   4.358  -1.068  1.00  0.00           H  
HETATM   55  H25 UNL     1      -5.284   4.870  -1.138  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.671   3.479  -2.183  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.533   3.444   1.370  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.831   2.033   0.343  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.962   3.693  -0.391  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.732  -0.858  -2.336  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.664  -1.292  -1.686  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.738  -2.566  -0.352  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   28   34
CONECT    6    7   35   36
CONECT    7    8   27   37
CONECT    8    9   17   17
CONECT    9   10   38   39
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   40   41
CONECT   14   15   16   42
CONECT   15   43   44   45
CONECT   16   46   47   48
CONECT   17   18   49
CONECT   18   19
CONECT   19   20   27   50
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   51   52
CONECT   24   25   26   53
CONECT   25   54   55   56
CONECT   26   57   58   59
CONECT   27   28   60
CONECT   28   29   30
CONECT   29   30   61   62
END

HMDB0034492
     RDKit          3D
Dihydrovaltrate
 62 64  0  0  0  0  0  0  0  0999 V2000
   -2.3359   -6.3055    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -4.8363    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -4.1965    2.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -4.1420    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -2.7549    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -2.4947    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -1.5199   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323   -0.5516   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -0.8600   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772    0.0484   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397    0.3826    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -0.1875    2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    1.3913    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415    2.0193    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    3.0087    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    0.9778   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    0.5368    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.7519    0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.4250   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    0.5424   -0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    1.4758   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    2.2739   -1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    1.5959   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457    3.0162   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    3.9464   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962    3.0631    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.9203   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -1.9744   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757   -1.9812   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.8067   -1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -6.6614    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -6.4817    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -6.8051    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -2.3761    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -3.3678    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.0062    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -2.0641   -1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -1.9024   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -0.8913   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    2.1468    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.8899    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.5449   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    2.4849    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2272    3.7175    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088    3.5486    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938    1.1645   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    0.9495   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398   -0.0178    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    1.3072    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098    1.2090   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    0.8932    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    1.3949   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    3.2390    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    4.3576   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    4.8697   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713    3.4790   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326    3.4436    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312    2.0330    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622    3.6929   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -0.8580   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -1.2919   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   -2.5660   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
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  8 17  2  0
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  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
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 27 60  1  0
 29 61  1  0
 29 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihydrovaltric acid	Generator
Didrovaltrate	HMDB
Didrovaltratum	HMDB
Dihydrovalepotriate	HMDB
Dihydrovaltratum	HMDB
[6-(Acetyloxy)-1-[(3-methylbutanoyl)oxy]-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoic acid	Generator
Dihydrovaltrate	MeSH

Chemical Formula

C₂₂H₃₂O₈

Average Molecular Weight

424.4847

Monoisotopic Molecular Weight

424.209718

IUPAC Name

6-(acetyloxy)-1-[(3-methylbutanoyl)oxy]-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-methylbutanoate

Traditional Name

didrovaltrate

CAS Registry Number

18296-45-2

SMILES

CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1CC(OC(C)=O)C21CO1

InChI Identifier

InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3

InChI Key

PHHROXLDZHUIGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Iridoid-skeleton
Bicyclic monoterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034492)
Membrane (HMDB: HMDB0034492)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034492)

Source

Endogenous

Endogenous (HMDB: HMDB0034492)

Plant

Plant (HMDB: HMDB0034492)

Animal

Animal (HMDB: HMDB0034492)

Exogenous

Food

Food (HMDB: HMDB0034492)

Tea

Fat and oil

Fats and oils (FooDB: FOOD00864)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034492)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034492)

Cellular process

Cell signaling (HMDB: HMDB0034492)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034492)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034492)

Nutrient

Nutrient (HMDB: HMDB0034492)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034492)

Emulsifier (HMDB: HMDB0034492)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	63 - 64 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.95 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.49	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	100.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	104.56 m³·mol⁻¹	ChemAxon
Polarizability	44.53 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
DarkChem	[M+H]+	200.003	31661259
DarkChem	[M-H]-	197.939	31661259
DeepCCS	[M-2H]-	237.851	30932474
DeepCCS	[M+Na]+	213.865	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	196.9	32859911
AllCCS	[M+NH4]+	200.7	32859911
AllCCS	[M+Na]+	201.2	32859911
AllCCS	[M-H]-	197.3	32859911
AllCCS	[M+Na-2H]-	198.3	32859911
AllCCS	[M+HCOO]-	199.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrovaltrate	CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1CC(OC(C)=O)C21CO1	3808.7	Standard polar	33892256
Dihydrovaltrate	CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1CC(OC(C)=O)C21CO1	2578.2	Standard non polar	33892256
Dihydrovaltrate	CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1CC(OC(C)=O)C21CO1	2604.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrovaltrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-6169000000-31280b81e196efc5646f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrovaltrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrovaltrate 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 - Dihydrovaltrate 10V, Positive-QTOF	splash10-05ei-5029500000-cfb9f871784e941a9bd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrovaltrate 20V, Positive-QTOF	splash10-0077-9133000000-9fc3640ec7b9b0de8220	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrovaltrate 40V, Positive-QTOF	splash10-06z3-8091000000-7f18d8115e23b179182e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrovaltrate 10V, Negative-QTOF	splash10-0089-9106500000-57fe6fef3263508ccfe5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrovaltrate 20V, Negative-QTOF	splash10-0540-9258100000-62ce1d3f2c51558f27aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrovaltrate 40V, Negative-QTOF	splash10-0a59-9231000000-85bee384ee70a164cad3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrovaltrate 10V, Negative-QTOF	splash10-00di-4022900000-4a025865ad837057e7a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrovaltrate 20V, Negative-QTOF	splash10-0pb9-9243100000-9e31d55b3f501bac86ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrovaltrate 40V, Negative-QTOF	splash10-052u-9052000000-c73d1e81530f38926837	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrovaltrate 10V, Positive-QTOF	splash10-00fr-0095400000-935bba37c464e685b2b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrovaltrate 20V, Positive-QTOF	splash10-0079-1094100000-620cb70987b92e196b2a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrovaltrate 40V, Positive-QTOF	splash10-052o-3090000000-e2bf74abdb7f845b52c6	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB012985

KNApSAcK ID

C00003078

Chemspider ID

4388747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5218261

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1522181

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Dihydrovaltrate (HMDB0034492)

MOL for HMDB0034492 (Dihydrovaltrate)

3D MOL for HMDB0034492 (Dihydrovaltrate)

3D SDF for HMDB0034492 (Dihydrovaltrate)

3D-SDF for HMDB0034492 (Dihydrovaltrate)

PDB for HMDB0034492 (Dihydrovaltrate)

3D PDB for HMDB0034492 (Dihydrovaltrate)

SMILES for HMDB0034492 (Dihydrovaltrate)

INCHI for HMDB0034492 (Dihydrovaltrate)

Structure for HMDB0034492 (Dihydrovaltrate)

3D Structure for HMDB0034492 (Dihydrovaltrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra