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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:23:12 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039034

Secondary Accession Numbers

HMDB39034

Metabolite Identification

Common Name

Casegravol isovalerate

Description

Casegravol isovalerate belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Casegravol isovalerate has been detected, but not quantified in, citrus. This could make casegravol isovalerate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Casegravol isovalerate.

Structure

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


  Mrv0541 05061310482D          

 26 27  0  0  0  0            999 V2000
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  2  0  0  0  0
 23 20  1  0  0  0  0
 24  4  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0039034
     RDKit          3D
Casegravol isovalerate
 50 51  0  0  0  0  0  0  0  0999 V2000
   -4.0581   -3.2104    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -2.1808    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -1.0284    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -0.9110    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755    0.1996    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1236    1.2177   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    2.3466   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    3.3194   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    3.1129   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    3.9788   -2.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    2.0213   -1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    1.0654   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793   -0.0533   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -0.0931   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -1.0692    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -1.0362    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -2.4360   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -0.1789   -0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -0.7382    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.7331    1.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.0591    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.9141   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -0.1567    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    0.7925    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    0.4832    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475    2.2218    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -2.9135    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -3.6355    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -4.0528    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -1.7047    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9411    0.3419    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122    2.4451   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593    4.2333   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    0.7441   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -1.9582    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -2.8995   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -2.3825   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -3.0384    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -0.2629   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.2345    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -1.5521    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.0610    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -1.2119    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707    0.6764   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -0.6093    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    1.0580    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    0.7482   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    2.2900    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    2.9074   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3349    2.5746    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 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
 13  3  1  0
 12  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END


  Mrv0541 05061310482D          

 26 27  0  0  0  0            999 V2000
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  2  0  0  0  0
 23 20  1  0  0  0  0
 24  4  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039034

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(\C=C\C(C)(O)COC(=O)CC(C)C)C2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-13(2)11-18(22)25-12-20(3,23)10-9-15-16(24-4)7-5-14-6-8-17(21)26-19(14)15/h5-10,13,23H,11-12H2,1-4H3/b10-9+

> <INCHI_KEY>
FPSUCNLAFSYJJZ-MDZDMXLPSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.401

> <EXACT_MASS>
360.1572885

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.32244800251062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-2-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbut-3-en-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.9917450006666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.8670915877702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2943341395093135

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
98.67499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-2-hydroxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylbut-3-en-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039034
     RDKit          3D
Casegravol isovalerate
 50 51  0  0  0  0  0  0  0  0999 V2000
   -4.0581   -3.2104    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -2.1808    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -1.0284    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -0.9110    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755    0.1996    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1236    1.2177   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    2.3466   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    3.3194   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    3.1129   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    3.9788   -2.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    2.0213   -1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    1.0654   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793   -0.0533   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -0.0931   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -1.0692    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -1.0362    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -2.4360   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -0.1789   -0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -0.7382    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.7331    1.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.0591    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.9141   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -0.1567    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    0.7925    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    0.4832    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475    2.2218    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -2.9135    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -3.6355    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -4.0528    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -1.7047    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9411    0.3419    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122    2.4451   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593    4.2333   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    0.7441   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -1.9582    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -2.8995   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -2.3825   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -3.0384    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -0.2629   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.2345    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -1.5521    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.0610    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -1.2119    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707    0.6764   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -0.6093    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    1.0580    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    0.7482   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    2.2900    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    2.9074   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3349    2.5746    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 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
 13  3  1  0
 12  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  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       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.206   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   20                                                            
CONECT    4   24                                                            
CONECT    5    7   14                                                       
CONECT    6    8   14                                                       
CONECT    7    5   16                                                       
CONECT    8    6   17                                                       
CONECT    9   10   15                                                       
CONECT   10    9   20                                                       
CONECT   11   13   18                                                       
CONECT   12   20   25                                                       
CONECT   13    1    2   11                                                  
CONECT   14    5    6   19                                                  
CONECT   15    9   16   19                                                  
CONECT   16    7   15   24                                                  
CONECT   17    8   21   26                                                  
CONECT   18   11   22   25                                                  
CONECT   19   14   15   26                                                  
CONECT   20    3   10   12   23                                             
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   20                                                            
CONECT   24    4   16                                                       
CONECT   25   12   18                                                       
CONECT   26   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0039034
HETATM    1  C1  UNL     1      -4.058  -3.210   1.579  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.322  -2.181   0.995  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.858  -1.028   0.466  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.235  -0.911   0.533  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.875   0.200   0.034  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.124   1.218  -0.546  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.745   2.347  -1.056  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.950   3.319  -1.618  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.587   3.113  -1.639  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.809   3.979  -2.145  1.00  0.00           O  
HETATM   11  O3  UNL     1      -3.064   2.021  -1.138  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.772   1.065  -0.594  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.079  -0.053  -0.095  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.634  -0.093  -0.207  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.914  -1.069   0.217  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.593  -1.036   0.063  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.979  -2.436  -0.435  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.857  -0.179  -0.975  1.00  0.00           O  
HETATM   19  C15 UNL     1       1.262  -0.738   1.353  1.00  0.00           C  
HETATM   20  O5  UNL     1       2.646  -0.733   1.364  1.00  0.00           O  
HETATM   21  C16 UNL     1       3.510   0.059   0.666  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.041   0.914  -0.099  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.967  -0.157   0.871  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.795   0.793   0.032  1.00  0.00           C  
HETATM   25  C19 UNL     1       7.252   0.483   0.320  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.547   2.222   0.467  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.443  -2.914   2.595  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.848  -3.636   0.940  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.335  -4.053   1.780  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.844  -1.705   0.987  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.941   0.342   0.060  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.812   2.445  -1.008  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.359   4.233  -2.039  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.136   0.744  -0.674  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.270  -1.958   0.698  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.184  -2.900  -1.019  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.887  -2.382  -1.080  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.183  -3.038   0.457  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.275  -0.263  -1.743  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.876   0.235   1.769  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.942  -1.552   2.072  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.180   0.061   1.937  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.230  -1.212   0.686  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.571   0.676  -1.054  1.00  0.00           H  
HETATM   45  H19 UNL     1       7.323  -0.609   0.555  1.00  0.00           H  
HETATM   46  H20 UNL     1       7.526   1.058   1.229  1.00  0.00           H  
HETATM   47  H21 UNL     1       7.881   0.748  -0.558  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.585   2.290   1.011  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.590   2.907  -0.401  1.00  0.00           H  
HETATM   50  H24 UNL     1       6.335   2.575   1.191  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   12
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   15   34
CONECT   15   16   35
CONECT   16   17   18   19
CONECT   17   36   37   38
CONECT   18   39
CONECT   19   20   40   41
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   42   43
CONECT   24   25   26   44
CONECT   25   45   46   47
CONECT   26   48   49   50
END

HMDB0039034
     RDKit          3D
Casegravol isovalerate
 50 51  0  0  0  0  0  0  0  0999 V2000
   -4.0581   -3.2104    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -2.1808    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583   -1.0284    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -0.9110    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755    0.1996    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1236    1.2177   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    2.3466   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9503    3.3194   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872    3.1129   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    3.9788   -2.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    2.0213   -1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    1.0654   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793   -0.0533   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -0.0931   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -1.0692    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -1.0362    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -2.4360   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -0.1789   -0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -0.7382    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.7331    1.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.0591    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.9141   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -0.1567    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    0.7925    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    0.4832    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5475    2.2218    0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -2.9135    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -3.6355    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -4.0528    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -1.7047    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9411    0.3419    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122    2.4451   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593    4.2333   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    0.7441   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -1.9582    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -2.8995   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -2.3825   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -3.0384    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -0.2629   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    0.2345    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -1.5521    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.0610    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -1.2119    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707    0.6764   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -0.6093    0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    1.0580    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    0.7482   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847    2.2900    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    2.9074   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3349    2.5746    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 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
 13  3  1  0
 12  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Casegravol isovaleric acid	Generator
Sparoxomycin a1	HMDB
Sparoxomycin a2	HMDB
(3E)-2-Hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbut-3-en-1-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₀H₂₄O₆

Average Molecular Weight

360.401

Monoisotopic Molecular Weight

360.1572885

IUPAC Name

(3E)-2-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbut-3-en-1-yl 3-methylbutanoate

Traditional Name

(3E)-2-hydroxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylbut-3-en-1-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

COC1=C(\C=C\C(C)(O)COC(=O)CC(C)C)C2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C20H24O6/c1-13(2)11-18(22)25-12-20(3,23)10-9-15-16(24-4)7-5-14-6-8-17(21)26-19(14)15/h5-10,13,23H,11-12H2,1-4H3/b10-9+

InChI Key

FPSUCNLAFSYJJZ-MDZDMXLPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
Styrene
Alkyl aryl ether
Pyranone
Fatty acid ester
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Tertiary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039034)

Cellular substructure

Membrane (HMDB: HMDB0039034)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039034)

Source

Exogenous

Food

Food (HMDB: HMDB0039034)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0039034)

Not Available

Nutrient (HMDB: HMDB0039034)

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	0.0075 g/L	ALOGPS
logP	3.26	ALOGPS
logP	2.99	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.68 m³·mol⁻¹	ChemAxon
Polarizability	38.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.616	31661259
DarkChem	[M-H]-	184.444	31661259
DeepCCS	[M+H]+	194.484	30932474
DeepCCS	[M-H]-	192.126	30932474
DeepCCS	[M-2H]-	226.215	30932474
DeepCCS	[M+Na]+	201.699	30932474
AllCCS	[M+H]+	186.0	32859911
AllCCS	[M+H-H2O]+	183.1	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.4	32859911
AllCCS	[M-H]-	190.2	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	191.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Casegravol isovalerate	COC1=C(\C=C\C(C)(O)COC(=O)CC(C)C)C2=C(C=CC(=O)O2)C=C1	4034.0	Standard polar	33892256
Casegravol isovalerate	COC1=C(\C=C\C(C)(O)COC(=O)CC(C)C)C2=C(C=CC(=O)O2)C=C1	2712.0	Standard non polar	33892256
Casegravol isovalerate	COC1=C(\C=C\C(C)(O)COC(=O)CC(C)C)C2=C(C=CC(=O)O2)C=C1	2794.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Casegravol isovalerate,1TMS,isomer #1	COC1=CC=C2C=CC(=O)OC2=C1/C=C/C(C)(COC(=O)CC(C)C)O[Si](C)(C)C	2885.1	Semi standard non polar	33892256
Casegravol isovalerate,1TBDMS,isomer #1	COC1=CC=C2C=CC(=O)OC2=C1/C=C/C(C)(COC(=O)CC(C)C)O[Si](C)(C)C(C)(C)C	3157.2	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 - Casegravol isovalerate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9281000000-45d9d62e64924c6fbb00	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Casegravol isovalerate GC-MS (1 TMS) - 70eV, Positive	splash10-000i-9022100000-a89f9e79aea0c97d0ac7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Casegravol isovalerate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Casegravol isovalerate 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 - Casegravol isovalerate 10V, Positive-QTOF	splash10-08fu-4049000000-49e797adbe6baaf65aec	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casegravol isovalerate 20V, Positive-QTOF	splash10-052f-9061000000-a978f89702ebc059b839	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casegravol isovalerate 40V, Positive-QTOF	splash10-052f-9180000000-e93953accc667b092752	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casegravol isovalerate 10V, Negative-QTOF	splash10-0a59-6329000000-81d05442b35686d7471a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casegravol isovalerate 20V, Negative-QTOF	splash10-0kai-9454000000-0af732d9aac93664d1e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casegravol isovalerate 40V, Negative-QTOF	splash10-0kai-9330000000-2790624ad16c4d332e48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casegravol isovalerate 10V, Negative-QTOF	splash10-0pba-8893000000-263a453277252c8dc1b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casegravol isovalerate 20V, Negative-QTOF	splash10-0a7j-6190000000-864524270575e55ec7e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casegravol isovalerate 40V, Negative-QTOF	splash10-05mo-6296000000-664536f33206903b48bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casegravol isovalerate 10V, Positive-QTOF	splash10-052f-0092000000-348cb0cee23d65eefeb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casegravol isovalerate 20V, Positive-QTOF	splash10-0a4u-1190000000-c4d1cdb77aa5d95c1a6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casegravol isovalerate 40V, Positive-QTOF	splash10-0f76-6890000000-c3c6fc1dc49ac81d45dc	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB018531

KNApSAcK ID

C00019811

Chemspider ID

10405903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14429495

PDB ID

Not Available

ChEBI ID

175629

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Casegravol isovalerate (HMDB0039034)

MOL for HMDB0039034 (Casegravol isovalerate)

3D MOL for HMDB0039034 (Casegravol isovalerate)

3D SDF for HMDB0039034 (Casegravol isovalerate)

3D-SDF for HMDB0039034 (Casegravol isovalerate)

PDB for HMDB0039034 (Casegravol isovalerate)

3D PDB for HMDB0039034 (Casegravol isovalerate)

SMILES for HMDB0039034 (Casegravol isovalerate)

INCHI for HMDB0039034 (Casegravol isovalerate)

Structure for HMDB0039034 (Casegravol isovalerate)

3D Structure for HMDB0039034 (Casegravol isovalerate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra