Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:51:48 UTC

Update Date

2022-03-07 02:54:39 UTC

HMDB ID

HMDB0035840

Secondary Accession Numbers

HMDB35840

Metabolite Identification

Common Name

Deacetylisovaltrate

Description

Deacetylisovaltrate 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 Deacetylisovaltrate.

Structure

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

  Mrv0541 05061308442D          

 27 29  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
    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
    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   -5.3202    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
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 26 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 19  1  0  0  0  0
M  END

HMDB0035840
     RDKit          3D
Deacetylisovaltrate
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.8620   -0.5521   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302   -1.8292   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270   -2.9067   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -1.6675   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483   -0.6757    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -0.1338    1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -0.2988    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.6564    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.8771    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.6514    2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    0.8843    2.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    1.2683    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    0.1010    0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -0.1186    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308    0.7628    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -1.3379    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230   -1.2458    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720   -0.0379   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509   -2.5070   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    2.0541    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.3683    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286    1.3281   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    1.9655   -1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    3.1966   -2.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    2.0384   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    3.1458   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7941   -1.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784    0.1737   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -0.6846   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -0.1065    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891   -2.2010    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -3.8329   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175   -2.6229   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6924   -3.0891   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099   -1.2151   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -2.6287   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    1.6032    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.2211    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.2820    3.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    1.9646    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -1.4357   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -2.2325    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -1.1530    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5846    0.7468   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601   -0.2985   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    0.2873   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4038   -2.1764   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200   -3.2253    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -3.0081   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    3.0830    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    0.8840   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    1.2267   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    3.1926   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    3.6832   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    3.7810   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 21  9  1  0
 27 25  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
M  END

  Mrv0541 05061308442D          

 27 29  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
    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
    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   -5.3202    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
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 26 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035840

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(O)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O7/c1-11(2)5-16(22)24-8-13-9-25-19(27-17(23)6-12(3)4)18-14(13)7-15(21)20(18)10-26-20/h7,9,11-12,15,18-19,21H,5-6,8,10H2,1-4H3

> <INCHI_KEY>
XIQPIDYOUNZVOS-UHFFFAOYSA-N

> <FORMULA>
C20H28O7

> <MOLECULAR_WEIGHT>
380.4321

> <EXACT_MASS>
380.18350325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.207118821095136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.7953980440000001

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.32451758143936

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.48219873168583

> <JCHEM_PKA_STRONGEST_BASIC>
-3.46268316783668

> <JCHEM_POLAR_SURFACE_AREA>
94.59

> <JCHEM_REFRACTIVITY>
96.10239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035840
     RDKit          3D
Deacetylisovaltrate
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.8620   -0.5521   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302   -1.8292   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270   -2.9067   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -1.6675   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483   -0.6757    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -0.1338    1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -0.2988    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.6564    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.8771    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.6514    2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    0.8843    2.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    1.2683    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    0.1010    0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -0.1186    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308    0.7628    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -1.3379    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230   -1.2458    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720   -0.0379   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509   -2.5070   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    2.0541    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.3683    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286    1.3281   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    1.9655   -1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    3.1966   -2.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    2.0384   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    3.1458   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7941   -1.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784    0.1737   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -0.6846   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -0.1065    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891   -2.2010    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -3.8329   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175   -2.6229   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6924   -3.0891   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099   -1.2151   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -2.6287   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    1.6032    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.2211    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.2820    3.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    1.9646    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -1.4357   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -2.2325    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -1.1530    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5846    0.7468   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601   -0.2985   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    0.2873   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4038   -2.1764   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200   -3.2253    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -3.0081   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    3.0830    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    0.8840   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    1.2267   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    3.1926   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    3.6832   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    3.7810   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 21  9  1  0
 27 25  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  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       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.989  -8.436   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.291  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.520  -8.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.146  -7.190   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.290  -9.931   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.611  -7.666   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   11   16                                                       
CONECT    6   12   17                                                       
CONECT    7   14   15                                                       
CONECT    8   13   24                                                       
CONECT    9   13   25                                                       
CONECT   10   20   26                                                       
CONECT   11    1    2    5                                                  
CONECT   12    3    4    6                                                  
CONECT   13    8    9   14                                                  
CONECT   14    7   13   18                                                  
CONECT   15    7   20   21                                                  
CONECT   16    5   22   24                                                  
CONECT   17    6   23   27                                                  
CONECT   18   14   19   20                                                  
CONECT   19   18   25   27                                                  
CONECT   20   10   15   18   26                                             
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24    8   16                                                       
CONECT   25    9   19                                                       
CONECT   26   10   20                                                       
CONECT   27   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0035840
HETATM    1  C1  UNL     1       6.862  -0.552  -0.480  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.130  -1.829  -0.237  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.627  -2.907  -1.198  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.624  -1.667  -0.358  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.148  -0.676   0.634  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.988  -0.134   1.396  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.839  -0.299   0.784  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.411   0.656   1.746  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.952   0.877   1.696  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.150   0.651   2.723  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.188   0.884   2.583  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.849   1.268   1.398  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.384   0.101   0.808  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.746  -0.119   0.670  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.531   0.763   1.092  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.310  -1.338   0.053  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.823  -1.246   0.065  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.272  -0.038  -0.715  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.451  -2.507  -0.503  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.971   2.054   0.472  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.371   1.368   0.454  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.829   1.328  -0.787  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.126   1.966  -1.743  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.346   3.197  -2.192  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.362   2.038  -0.941  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.334   3.146  -1.364  1.00  0.00           C  
HETATM   27  O7  UNL     1      -2.609   1.794  -1.415  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.178   0.174  -0.969  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.807  -0.685  -1.043  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.142  -0.107   0.495  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.389  -2.201   0.776  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.079  -3.833  -0.920  1.00  0.00           H  
HETATM   33  H6  UNL     1       6.517  -2.623  -2.245  1.00  0.00           H  
HETATM   34  H7  UNL     1       7.692  -3.089  -0.908  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.410  -1.215  -1.371  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.108  -2.629  -0.292  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.989   1.603   1.683  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.648   0.221   2.740  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.604   0.282   3.652  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.676   1.965   1.727  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.981  -1.436  -1.017  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.943  -2.233   0.576  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.220  -1.153   1.096  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.585   0.747  -0.016  1.00  0.00           H  
HETATM   45  H18 UNL     1      -7.160  -0.299  -1.337  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.422   0.287  -1.355  1.00  0.00           H  
HETATM   47  H20 UNL     1      -7.404  -2.176  -1.009  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.720  -3.225   0.301  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.765  -3.008  -1.214  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.862   3.083   0.886  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.779   0.884  -1.051  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.225   1.227  -2.590  1.00  0.00           H  
HETATM   53  H26 UNL     1       0.206   3.193  -3.184  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.131   3.683  -2.311  1.00  0.00           H  
HETATM   55  H28 UNL     1      -2.776   3.781  -0.573  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32   33   34
CONECT    4    5   35   36
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   37   38
CONECT    9   10   10   21
CONECT   10   11   39
CONECT   11   12
CONECT   12   13   20   40
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   41   42
CONECT   17   18   19   43
CONECT   18   44   45   46
CONECT   19   47   48   49
CONECT   20   21   25   50
CONECT   21   22   22
CONECT   22   23   51
CONECT   23   24   25   52
CONECT   24   53
CONECT   25   26   27
CONECT   26   27   54   55
END

HMDB0035840
     RDKit          3D
Deacetylisovaltrate
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.8620   -0.5521   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1302   -1.8292   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270   -2.9067   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -1.6675   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483   -0.6757    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -0.1338    1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -0.2988    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    0.6564    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.8771    1.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.6514    2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    0.8843    2.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    1.2683    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    0.1010    0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -0.1186    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308    0.7628    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -1.3379    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230   -1.2458    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720   -0.0379   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509   -2.5070   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    2.0541    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.3683    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286    1.3281   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    1.9655   -1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    3.1966   -2.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    2.0384   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    3.1458   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089    1.7941   -1.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784    0.1737   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065   -0.6846   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -0.1065    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891   -2.2010    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -3.8329   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175   -2.6229   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6924   -3.0891   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099   -1.2151   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -2.6287   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    1.6032    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.2211    2.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.2820    3.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    1.9646    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   -1.4357   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -2.2325    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -1.1530    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5846    0.7468   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601   -0.2985   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217    0.2873   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4038   -2.1764   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200   -3.2253    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7651   -3.0081   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    3.0830    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    0.8840   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    1.2267   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    3.1926   -3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    3.6832   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    3.7810   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 21  9  1  0
 27 25  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deacetylisovaltric acid	Generator
Deacetylisovaltratum	HMDB
Valepotriate a1	HMDB
{6-hydroxy-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl}methyl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₀H₂₈O₇

Average Molecular Weight

380.4321

Monoisotopic Molecular Weight

380.18350325

IUPAC Name

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

Traditional Name

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

CAS Registry Number

53773-14-1

SMILES

CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(O)C21CO1

InChI Identifier

InChI=1S/C20H28O7/c1-11(2)5-16(22)24-8-13-9-25-19(27-17(23)6-12(3)4)18-14(13)7-15(21)20(18)10-26-20/h7,9,11-12,15,18-19,21H,5-6,8,10H2,1-4H3

InChI Key

XIQPIDYOUNZVOS-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
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035840)

Source

Endogenous

Endogenous (HMDB: HMDB0035840)

Plant

Plant (HMDB: HMDB0035840)

Animal

Animal (HMDB: HMDB0035840)

Exogenous

Food

Food (HMDB: HMDB0035840)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0035840)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035840)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035840)

Lipid metabolism pathway (HMDB: HMDB0035840)

Cellular process

Cell signaling (HMDB: HMDB0035840)

Biochemical process

Lipid transport (HMDB: HMDB0035840)

Role

Biological role

Energy source (HMDB: HMDB0035840)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035840)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	2.31	ALOGPS
logP	1.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.48	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.1 m³·mol⁻¹	ChemAxon
Polarizability	40.21 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]+	189.035	31661259
DarkChem	[M-H]-	187.312	31661259
DeepCCS	[M-2H]-	230.144	30932474
DeepCCS	[M+Na]+	206.412	30932474
AllCCS	[M+H]+	189.0	32859911
AllCCS	[M+H-H2O]+	186.6	32859911
AllCCS	[M+NH4]+	191.1	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	190.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deacetylisovaltrate	CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(O)C21CO1	3757.4	Standard polar	33892256
Deacetylisovaltrate	CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(O)C21CO1	2502.9	Standard non polar	33892256
Deacetylisovaltrate	CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(O)C21CO1	2617.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deacetylisovaltrate,1TMS,isomer #1	CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(O[Si](C)(C)C)C21CO1	2599.5	Semi standard non polar	33892256
Deacetylisovaltrate,1TBDMS,isomer #1	CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(O[Si](C)(C)C(C)(C)C)C21CO1	2842.7	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 - Deacetylisovaltrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-4049000000-b4b3d5418b572781fe71	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylisovaltrate GC-MS (1 TMS) - 70eV, Positive	splash10-0k9i-9106200000-08b406cbf1aa22ebcf57	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylisovaltrate 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 - Deacetylisovaltrate 10V, Positive-QTOF	splash10-0040-6179000000-2dd591989a51c947c08a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylisovaltrate 20V, Positive-QTOF	splash10-002o-9241000000-5734348db2ec140d1a82	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylisovaltrate 40V, Positive-QTOF	splash10-0a6v-9420000000-f28424dcaa8af014e4e5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylisovaltrate 10V, Negative-QTOF	splash10-0059-8159000000-b48cc05ddb5603b62210	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylisovaltrate 20V, Negative-QTOF	splash10-0fai-9583000000-0334caece8a990a29648	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylisovaltrate 40V, Negative-QTOF	splash10-001i-9420000000-48b2274c905825356f46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylisovaltrate 10V, Positive-QTOF	splash10-0059-0986000000-fc4f993e9fec51c21f05	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylisovaltrate 20V, Positive-QTOF	splash10-002b-1981000000-1a4b88f277c63ae0ff48	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylisovaltrate 40V, Positive-QTOF	splash10-01oy-5591000000-1da4f53660f5a3c85088	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylisovaltrate 10V, Negative-QTOF	splash10-004i-0059000000-0f69add238588c8f35c0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylisovaltrate 20V, Negative-QTOF	splash10-0faj-6972000000-f794361fb2c2caa56805	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylisovaltrate 40V, Negative-QTOF	splash10-0006-9832000000-5169706700cc32d52824	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB014615

KNApSAcK ID

C00055377

Chemspider ID

35014031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751872

PDB ID

Not Available

ChEBI ID

175879

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

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 Deacetylisovaltrate (HMDB0035840)

MOL for HMDB0035840 (Deacetylisovaltrate)

3D MOL for HMDB0035840 (Deacetylisovaltrate)

3D SDF for HMDB0035840 (Deacetylisovaltrate)

3D-SDF for HMDB0035840 (Deacetylisovaltrate)

PDB for HMDB0035840 (Deacetylisovaltrate)

3D PDB for HMDB0035840 (Deacetylisovaltrate)

SMILES for HMDB0035840 (Deacetylisovaltrate)

INCHI for HMDB0035840 (Deacetylisovaltrate)

Structure for HMDB0035840 (Deacetylisovaltrate)

3D Structure for HMDB0035840 (Deacetylisovaltrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra