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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:19:38 UTC

Update Date

2022-03-07 02:56:01 UTC

HMDB ID

HMDB0038980

Secondary Accession Numbers

HMDB38980

Metabolite Identification

Common Name

(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside

Description

(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside.

Structure

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

HMDB0038980
     RDKit          3D
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside
 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.0844    2.8609   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    1.4179   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    0.8492   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -0.5872   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -0.9121   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -0.2488   -0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -0.2312    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.7816    0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.1120   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978   -0.6860   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2470   -2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    1.0122    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.3231    0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    1.1530    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    2.2699    2.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    1.1929    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    2.1086    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -2.4280   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -3.0339    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -3.0672   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.4606    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    0.7060    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    1.6269    1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    3.3436    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    3.3547   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    2.9271   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    1.3794   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.7948   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -1.1650   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.7407    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.6557   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -1.3842   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -1.1312   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    1.1749   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    1.9981   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    0.6427    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.2184    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    2.9383    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    1.4824    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    2.9124    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -2.7486   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -4.1531    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -2.5696    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -2.9969    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -2.4047   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -3.9321    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -3.5066   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -0.1033    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -1.3033    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    0.3314    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    2.1323    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 22  2  1  0
 16  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
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 20 46  1  0
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 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
M  END

  Mrv0541 05061310462D          

 23 24  0  0  0  0            999 V2000
    2.2036    4.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    2.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    2.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    5.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    4.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    4.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    4.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044    3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    5.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    1.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    4.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    2.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    2.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    4.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    4.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038980

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1(CC=C(C)C(O)C1)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-8(2)16(5-4-9(3)10(18)6-16)23-15-14(21)13(20)12(19)11(7-17)22-15/h4,8,10-15,17-21H,5-7H2,1-3H3

> <INCHI_KEY>
HLDKDYHDZWXFNX-UHFFFAOYSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.69562346828642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-hydroxy-4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.744235751000001

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.182246361781047

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208070325274612

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836760571835

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
82.1931

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5-hydroxy-1-isopropyl-4-methylcyclohex-3-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038980
     RDKit          3D
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside
 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.0844    2.8609   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    1.4179   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    0.8492   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -0.5872   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -0.9121   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -0.2488   -0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -0.2312    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.7816    0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.1120   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978   -0.6860   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2470   -2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    1.0122    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.3231    0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    1.1530    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    2.2699    2.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    1.1929    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    2.1086    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -2.4280   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -3.0339    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -3.0672   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.4606    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    0.7060    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    1.6269    1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    3.3436    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    3.3547   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    2.9271   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    1.3794   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.7948   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -1.1650   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.7407    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.6557   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -1.3842   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -1.1312   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    1.1749   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5271    2.9124    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3425   -2.4047   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -3.9321    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -3.5066   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -0.1033    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -1.3033    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    0.3314    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    2.1323    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  5 18  1  0
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  5 21  1  0
 21 22  1  0
 22 23  1  0
 22  2  1  0
 16  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
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 12 35  1  0
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 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  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       4.113   8.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.469   7.627   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.206   1.594   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.540   3.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.540   5.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.873   5.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.041  10.401   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.929   7.573   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.206   3.134   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.873   3.904   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.318   9.041   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.134   7.735   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.411   6.375   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.128   6.321   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.944   7.627   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.206   6.214   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.580  10.454   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.539   3.134   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.673   7.788   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.227   5.069   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.851   4.961   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.221   8.987   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.483   7.573   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    9                                                       
CONECT    5    4   16                                                       
CONECT    6   10   16                                                       
CONECT    7   11   17                                                       
CONECT    8    1    2   16                                                  
CONECT    9    3    4   10                                                  
CONECT   10    6    9   18                                                  
CONECT   11    7   12   22                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   22   23                                                  
CONECT   16    5    6    8   23                                             
CONECT   17    7                                                            
CONECT   18   10                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   11   15                                                       
CONECT   23   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0038980
HETATM    1  C1  UNL     1      -3.084   2.861  -0.705  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.746   1.418  -0.632  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.255   0.849  -1.730  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.921  -0.587  -1.649  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.233  -0.912  -0.291  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.051  -0.249  -0.381  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.834  -0.231   0.626  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.046  -0.782   0.133  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.749   0.112  -0.635  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.798  -0.686  -1.418  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.508   0.247  -2.200  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.528   1.012   0.305  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.682   0.323   0.676  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.657   1.153   1.557  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.000   2.270   2.281  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.228   1.193   1.061  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.028   2.109   0.049  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.140  -2.428  -0.334  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.517  -3.034   0.898  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.494  -3.067  -0.518  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.053  -0.461   0.851  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.967   0.706   0.625  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.927   1.627   1.671  1.00  0.00           O  
HETATM   24  H1  UNL     1      -3.025   3.344   0.293  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.408   3.355  -1.443  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.110   2.927  -1.131  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.095   1.379  -2.655  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.149  -0.795  -2.419  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.832  -1.165  -1.777  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.607  -0.741   1.559  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.166   0.656  -1.381  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.315  -1.384  -2.112  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.489  -1.131  -0.702  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.226   1.175  -2.015  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.736   1.998  -0.121  1.00  0.00           H  
HETATM   36  H13 UNL     1       5.023   0.643   1.539  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.745   0.218   2.169  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.394   2.938   1.677  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.553   1.482   1.897  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.527   2.912   0.319  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.551  -2.749  -1.253  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.727  -4.153   0.916  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.845  -2.570   1.830  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.590  -2.997   0.864  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.343  -2.405  -0.242  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.562  -3.932   0.170  1.00  0.00           H  
HETATM   47  H24 UNL     1      -2.633  -3.507  -1.532  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.324  -0.103   1.644  1.00  0.00           H  
HETATM   49  H26 UNL     1      -2.644  -1.303   1.296  1.00  0.00           H  
HETATM   50  H27 UNL     1      -4.033   0.331   0.606  1.00  0.00           H  
HETATM   51  H28 UNL     1      -3.762   2.132   1.760  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   22
CONECT    3    4   27
CONECT    4    5   28   29
CONECT    5    6   18   21
CONECT    6    7
CONECT    7    8   16   30
CONECT    8    9
CONECT    9   10   12   31
CONECT   10   11   32   33
CONECT   11   34
CONECT   12   13   14   35
CONECT   13   36
CONECT   14   15   16   37
CONECT   15   38
CONECT   16   17   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42   43   44
CONECT   20   45   46   47
CONECT   21   22   48   49
CONECT   22   23   50
CONECT   23   51
END

HMDB0038980
     RDKit          3D
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside
 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.0844    2.8609   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    1.4179   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    0.8492   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -0.5872   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -0.9121   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -0.2488   -0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -0.2312    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.7816    0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.1120   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978   -0.6860   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2470   -2.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    1.0122    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.3231    0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    1.1530    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    2.2699    2.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    1.1929    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    2.1086    0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -2.4280   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -3.0339    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -3.0672   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.4606    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    0.7060    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    1.6269    1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    3.3436    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    3.3547   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    2.9271   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    1.3794   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.7948   -2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -1.1650   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.7407    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.6557   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -1.3842   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -1.1312   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    1.1749   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    1.9981   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    0.6427    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.2184    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    2.9383    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    1.4824    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    2.9124    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -2.7486   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -4.1531    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -2.5696    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -2.9969    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -2.4047   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -3.9321    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -3.5066   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -0.1033    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437   -1.3033    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    0.3314    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    2.1323    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 22  2  1  0
 16  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈O₇

Average Molecular Weight

332.3893

Monoisotopic Molecular Weight

332.18350325

IUPAC Name

2-{[5-hydroxy-4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[(5-hydroxy-1-isopropyl-4-methylcyclohex-3-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

359875-78-8

SMILES

CC(C)C1(CC=C(C)C(O)C1)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H28O7/c1-8(2)16(5-4-9(3)10(18)6-16)23-15-14(21)13(20)12(19)11(7-17)22-15/h4,8,10-15,17-21H,5-7H2,1-3H3

InChI Key

HLDKDYHDZWXFNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monocyclic monoterpenoid
Monoterpenoid
P-menthane monoterpenoid
Oxane
Monosaccharide
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038980)

Source

Endogenous

Endogenous (HMDB: HMDB0038980)

Animal

Animal (HMDB: HMDB0038980)

Exogenous

Food

Food (HMDB: HMDB0038980)

Exogenous (HMDB: HMDB0038980)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038980)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038980)

Lipid metabolism pathway (HMDB: HMDB0038980)

Cellular process

Cell signaling (HMDB: HMDB0038980)

Biochemical process

Lipid transport (HMDB: HMDB0038980)

Role

Biological role

Energy source (HMDB: HMDB0038980)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038980)

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	14.8 g/L	ALOGPS
logP	-0.72	ALOGPS
logP	-0.74	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.19 m³·mol⁻¹	ChemAxon
Polarizability	34.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	178.214	31661259
DarkChem	[M-H]-	173.857	31661259
DeepCCS	[M+H]+	183.474	30932474
DeepCCS	[M-H]-	181.116	30932474
DeepCCS	[M-2H]-	214.527	30932474
DeepCCS	[M+Na]+	189.879	30932474
AllCCS	[M+H]+	181.7	32859911
AllCCS	[M+H-H2O]+	178.8	32859911
AllCCS	[M+NH4]+	184.4	32859911
AllCCS	[M+Na]+	185.2	32859911
AllCCS	[M-H]-	179.3	32859911
AllCCS	[M+Na-2H]-	179.8	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside	CC(C)C1(CC=C(C)C(O)C1)OC1OC(CO)C(O)C(O)C1O	3255.4	Standard polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside	CC(C)C1(CC=C(C)C(O)C1)OC1OC(CO)C(O)C(O)C1O	2681.7	Standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside	CC(C)C1(CC=C(C)C(O)C1)OC1OC(CO)C(O)C(O)C1O	2675.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,1TMS,isomer #1	CC1=CCC(OC2OC(CO)C(O)C(O)C2O)(C(C)C)CC1O[Si](C)(C)C	2673.2	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,1TMS,isomer #2	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)(C(C)C)CC1O	2674.1	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,1TMS,isomer #3	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)(C(C)C)CC1O	2646.3	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,1TMS,isomer #4	CC1=CCC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)(C(C)C)CC1O	2624.6	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,1TMS,isomer #5	CC1=CCC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)(C(C)C)CC1O	2629.6	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TMS,isomer #1	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)(C(C)C)CC1O[Si](C)(C)C	2604.5	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TMS,isomer #10	CC1=CCC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)(C(C)C)CC1O	2615.1	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TMS,isomer #2	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)(C(C)C)CC1O[Si](C)(C)C	2621.7	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TMS,isomer #3	CC1=CCC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)(C(C)C)CC1O[Si](C)(C)C	2607.2	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TMS,isomer #4	CC1=CCC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)(C(C)C)CC1O[Si](C)(C)C	2608.0	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TMS,isomer #5	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)(C(C)C)CC1O	2632.3	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TMS,isomer #6	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)(C(C)C)CC1O	2613.1	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TMS,isomer #7	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)(C(C)C)CC1O	2615.1	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TMS,isomer #8	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)(C(C)C)CC1O	2613.6	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TMS,isomer #9	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)(C(C)C)CC1O	2611.9	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TMS,isomer #1	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)(C(C)C)CC1O[Si](C)(C)C	2564.0	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TMS,isomer #10	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)(C(C)C)CC1O	2598.8	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TMS,isomer #2	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)(C(C)C)CC1O[Si](C)(C)C	2561.6	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TMS,isomer #3	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)(C(C)C)CC1O[Si](C)(C)C	2547.5	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TMS,isomer #4	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)(C(C)C)CC1O[Si](C)(C)C	2580.5	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TMS,isomer #5	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)(C(C)C)CC1O[Si](C)(C)C	2586.3	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TMS,isomer #6	CC1=CCC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)(C(C)C)CC1O[Si](C)(C)C	2564.5	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TMS,isomer #7	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)(C(C)C)CC1O	2591.3	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TMS,isomer #8	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)(C(C)C)CC1O	2572.4	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TMS,isomer #9	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)(C(C)C)CC1O	2570.4	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,4TMS,isomer #1	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)(C(C)C)CC1O[Si](C)(C)C	2502.7	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,4TMS,isomer #2	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)(C(C)C)CC1O[Si](C)(C)C	2466.5	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,4TMS,isomer #3	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)(C(C)C)CC1O[Si](C)(C)C	2478.1	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,4TMS,isomer #4	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)(C(C)C)CC1O[Si](C)(C)C	2489.3	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,4TMS,isomer #5	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)(C(C)C)CC1O	2525.6	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,5TMS,isomer #1	CC1=CCC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)(C(C)C)CC1O[Si](C)(C)C	2469.5	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,1TBDMS,isomer #1	CC1=CCC(OC2OC(CO)C(O)C(O)C2O)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	2906.8	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,1TBDMS,isomer #2	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)(C(C)C)CC1O	2905.2	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,1TBDMS,isomer #3	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)(C(C)C)CC1O	2907.4	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,1TBDMS,isomer #4	CC1=CCC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)(C(C)C)CC1O	2887.0	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,1TBDMS,isomer #5	CC1=CCC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O	2894.4	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TBDMS,isomer #1	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3048.0	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TBDMS,isomer #10	CC1=CCC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O	3084.9	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TBDMS,isomer #2	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3074.7	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TBDMS,isomer #3	CC1=CCC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3073.7	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TBDMS,isomer #4	CC1=CCC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3059.1	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TBDMS,isomer #5	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)(C(C)C)CC1O	3082.9	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TBDMS,isomer #6	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)(C(C)C)CC1O	3081.8	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TBDMS,isomer #7	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O	3065.0	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TBDMS,isomer #8	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)(C(C)C)CC1O	3091.0	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,2TBDMS,isomer #9	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O	3088.0	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TBDMS,isomer #1	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3232.9	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TBDMS,isomer #10	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O	3243.6	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TBDMS,isomer #2	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3230.2	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TBDMS,isomer #3	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3217.6	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TBDMS,isomer #4	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3220.0	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TBDMS,isomer #5	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3227.1	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TBDMS,isomer #6	CC1=CCC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3223.9	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TBDMS,isomer #7	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)(C(C)C)CC1O	3272.7	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TBDMS,isomer #8	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O	3246.9	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,3TBDMS,isomer #9	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O	3256.6	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,4TBDMS,isomer #1	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3382.3	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,4TBDMS,isomer #2	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3365.1	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,4TBDMS,isomer #3	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3381.1	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,4TBDMS,isomer #4	CC1=CCC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O[Si](C)(C)C(C)(C)C	3368.8	Semi standard non polar	33892256
(4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside,4TBDMS,isomer #5	CC1=CCC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)(C(C)C)CC1O	3424.5	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 - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mii-9455000000-3ff5092e6a6aa19b8c02	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-004i-2010009000-1fd13b8bf28827b6600f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 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 - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 10V, Positive-QTOF	splash10-0v59-0905000000-2d56d37b005863f9886e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 20V, Positive-QTOF	splash10-0uk9-0900000000-50279fea9a0f821d1781	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 40V, Positive-QTOF	splash10-0udi-5900000000-5e110edb77dcff4a4e40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 10V, Negative-QTOF	splash10-0fsi-1918000000-4dd3f319cd2e7602dab8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 20V, Negative-QTOF	splash10-0gb9-1901000000-d0e70195aa15f3be11a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 40V, Negative-QTOF	splash10-0gb9-5900000000-8fda4d6a1dcec4a792c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 10V, Negative-QTOF	splash10-001i-0109000000-4a93d90345e170356ddd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 20V, Negative-QTOF	splash10-001i-5739000000-5ee2f64b239c3b3da513	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 40V, Negative-QTOF	splash10-0kdi-4900000000-d1e2de943adfa2108ec4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 10V, Positive-QTOF	splash10-0udr-0901000000-bda7ce4507129f8d38da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 20V, Positive-QTOF	splash10-0udr-1900000000-91873de3065c04ccaf11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside 40V, Positive-QTOF	splash10-004v-6900000000-8a5571a63249d6f746b5	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB018466

KNApSAcK ID

Not Available

Chemspider ID

74886475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73075307

PDB ID

Not Available

ChEBI ID

174518

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 (4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside (HMDB0038980)

MOL for HMDB0038980 ((4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside)

3D MOL for HMDB0038980 ((4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside)

3D SDF for HMDB0038980 ((4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside)

3D-SDF for HMDB0038980 ((4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside)

PDB for HMDB0038980 ((4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside)

3D PDB for HMDB0038980 ((4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside)

SMILES for HMDB0038980 ((4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside)

INCHI for HMDB0038980 ((4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside)

Structure for HMDB0038980 ((4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside)

3D Structure for HMDB0038980 ((4R,6S)-p-Menth-1-ene-4,6-diol 4-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra