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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:19:35 UTC

Update Date

2022-03-07 02:56:01 UTC

HMDB ID

HMDB0038979

Secondary Accession Numbers

HMDB38979

Metabolite Identification

Common Name

(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside

Description

(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside.

Structure

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

HMDB0038979
     RDKit          3D
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside
 49 51  0  0  0  0  0  0  0  0999 V2000
   -2.4133   -2.2549   -3.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -1.7854   -2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -0.8367   -2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.4027   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    0.7901   -0.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    0.7140   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    1.4299    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    0.9773    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -0.1549    2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -0.5962    3.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.5829    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.9381    1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.4040   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.7521   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    1.0302   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.1208   -2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.4172    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.4770    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.3530    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.9046    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -0.1222   -0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.4325   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -2.3999   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -2.0974   -4.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -1.7404   -4.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -3.3447   -3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -0.3561   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -1.2160   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -0.3736   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    1.8270    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    0.2132    3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -1.0206    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -0.8027    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -0.4965    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729    0.3840    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    1.3031   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    2.8667    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    1.8077   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.1084   -2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    0.3175    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299    0.4599    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    1.2697    2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -0.5802    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    2.3997    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    2.4378    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    1.9441   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -1.7962    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -3.2691   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -2.8583   -1.5261 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
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23  2  1  0
 15  6  1  0
 22 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
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 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
M  END


  Mrv0541 05061310462D          

 23 25  0  0  0  0            999 V2000
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    4.2868   -3.3000    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  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  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038979

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C12OC1CC(C)=CC2OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7/c1-7(2)16-10(4-8(3)5-11(16)23-16)22-15-14(20)13(19)12(18)9(6-17)21-15/h4,7,9-15,17-20H,5-6H2,1-3H3

> <INCHI_KEY>
BMTDVVBLRDGOJT-UHFFFAOYSA-N

> <FORMULA>
C16H26O7

> <MOLECULAR_WEIGHT>
330.3734

> <EXACT_MASS>
330.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.45271380371979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[4-methyl-1-(propan-2-yl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.2728268596666674

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199856460612047

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209962183067741

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083696521835

> <JCHEM_POLAR_SURFACE_AREA>
111.91000000000001

> <JCHEM_REFRACTIVITY>
79.7801

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-({1-isopropyl-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl}oxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038979
     RDKit          3D
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside
 49 51  0  0  0  0  0  0  0  0999 V2000
   -2.4133   -2.2549   -3.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -1.7854   -2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -0.8367   -2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.4027   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    0.7901   -0.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    0.7140   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    1.4299    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    0.9773    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -0.1549    2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -0.5962    3.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.5829    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.9381    1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.4040   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.7521   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    1.0302   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.1208   -2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.4172    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.4770    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.3530    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.9046    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -0.1222   -0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.4325   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -2.3999   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -2.0974   -4.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -1.7404   -4.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -3.3447   -3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -0.3561   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -1.2160   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9384    1.8270    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    0.2132    3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -1.0206    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -0.8027    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2146    1.3031   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    2.8667    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    1.8077   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.1084   -2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    0.3175    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1310    2.3997    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    2.4378    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    1.9441   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -1.7962    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -3.2691   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -2.8583   -1.5261 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
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  4 17  1  0
 17 18  1  0
 18 19  1  0
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 17 21  1  0
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 22 23  1  0
 23  2  1  0
 15  6  1  0
 22 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
  9 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
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  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       0.357   0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.897   0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    8   10                                                       
CONECT    5    8   11                                                       
CONECT    6    9   17                                                       
CONECT    7    1    2   16                                                  
CONECT    8    3    4    5                                                  
CONECT    9    6   12   21                                                  
CONECT   10    4   16   22                                                  
CONECT   11    5   16   23                                                  
CONECT   12    9   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   21   22                                                  
CONECT   16    7   10   11   23                                             
CONECT   17    6                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21    9   15                                                       
CONECT   22   10   15                                                       
CONECT   23   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0038979
HETATM    1  C1  UNL     1      -2.413  -2.255  -3.678  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.080  -1.785  -2.312  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.182  -0.837  -2.072  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.887  -0.403  -0.670  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.239   0.790  -0.690  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.085   0.714  -0.266  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.385   1.430   0.859  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.527   0.977   1.474  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.191  -0.155   2.421  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.379  -0.596   3.034  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.608   0.583   0.494  1.00  0.00           C  
HETATM   12  O4  UNL     1       4.854   0.938   1.008  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.381   1.404  -0.764  1.00  0.00           C  
HETATM   14  O5  UNL     1       3.390   2.752  -0.348  1.00  0.00           O  
HETATM   15  C10 UNL     1       2.057   1.030  -1.375  1.00  0.00           C  
HETATM   16  O6  UNL     1       2.266  -0.121  -2.140  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.124  -0.417   0.167  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.115   0.477   1.371  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.422   0.353   2.155  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.092   1.905   0.831  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.342  -0.122  -0.602  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.033  -1.432  -0.022  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.774  -2.400  -1.157  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.586  -2.097  -4.402  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.335  -1.740  -4.048  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.638  -3.345  -3.603  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.644  -0.356  -2.863  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.210  -1.216  -0.267  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.258  -0.374  -0.012  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.938   1.827   2.073  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.467   0.213   3.160  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.817  -1.021   1.840  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.017  -0.803   2.325  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.614  -0.497   0.308  1.00  0.00           H  
HETATM   35  H12 UNL     1       5.573   0.384   0.603  1.00  0.00           H  
HETATM   36  H13 UNL     1       4.215   1.303  -1.489  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.961   2.867   0.452  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.695   1.808  -2.056  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.748  -0.108  -2.966  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.246   0.317   2.028  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.230   0.460   1.403  1.00  0.00           H  
HETATM   42  H19 UNL     1      -3.459   1.270   2.807  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.488  -0.580   2.716  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.131   2.400   1.069  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.952   2.438   1.284  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.210   1.944  -0.274  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.732  -1.796   0.736  1.00  0.00           H  
HETATM   48  H25 UNL     1      -2.150  -3.269  -0.799  1.00  0.00           H  
HETATM   49  H26 UNL     1      -3.713  -2.858  -1.526  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   23
CONECT    3    4   27
CONECT    4    5   17   28
CONECT    5    6
CONECT    6    7   15   29
CONECT    7    8
CONECT    8    9   11   30
CONECT    9   10   31   32
CONECT   10   33
CONECT   11   12   13   34
CONECT   12   35
CONECT   13   14   15   36
CONECT   14   37
CONECT   15   16   38
CONECT   16   39
CONECT   17   18   21   22
CONECT   18   19   20   40
CONECT   19   41   42   43
CONECT   20   44   45   46
CONECT   21   22
CONECT   22   23   47
CONECT   23   48   49
END

HMDB0038979
     RDKit          3D
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside
 49 51  0  0  0  0  0  0  0  0999 V2000
   -2.4133   -2.2549   -3.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -1.7854   -2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -0.8367   -2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.4027   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390    0.7901   -0.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    0.7140   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    1.4299    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    0.9773    1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -0.1549    2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -0.5962    3.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.5829    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.9381    1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.4040   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    2.7521   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    1.0302   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.1208   -2.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.4172    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    0.4770    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.3530    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    1.9046    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -0.1222   -0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.4325   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -2.3999   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -2.0974   -4.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -1.7404   -4.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -3.3447   -3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -0.3561   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -1.2160   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -0.3736   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    1.8270    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    0.2132    3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -1.0206    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -0.8027    2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -0.4965    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729    0.3840    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    1.3031   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    2.8667    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    1.8077   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.1084   -2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    0.3175    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299    0.4599    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    1.2697    2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -0.5802    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    2.3997    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517    2.4378    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    1.9441   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -1.7962    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -3.2691   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -2.8583   -1.5261 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
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23  2  1  0
 15  6  1  0
 22 17  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
  9 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
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₇

Average Molecular Weight

330.3734

Monoisotopic Molecular Weight

330.167853186

IUPAC Name

2-(hydroxymethyl)-6-{[4-methyl-1-(propan-2-yl)-7-oxabicyclo[4.1.0]hept-3-en-2-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-({1-isopropyl-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl}oxy)oxane-3,4,5-triol

CAS Registry Number

359875-79-9

SMILES

CC(C)C12OC1CC(C)=CC2OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H26O7/c1-7(2)16-10(4-8(3)5-11(16)23-16)22-15-14(20)13(19)12(18)9(6-17)21-15/h4,7,9-15,17-20H,5-6H2,1-3H3

InChI Key

BMTDVVBLRDGOJT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038979)

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0038979)

Exogenous

Food

Food (HMDB: HMDB0038979)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0038979)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038979)

Nutrient

Nutrient (HMDB: HMDB0038979)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038979)

Emulsifier (HMDB: HMDB0038979)

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	14.9 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-0.27	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	4	ChemAxon
Polar Surface Area	111.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.78 m³·mol⁻¹	ChemAxon
Polarizability	34.45 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.379	31661259
DarkChem	[M-H]-	170.767	31661259
DeepCCS	[M-2H]-	207.865	30932474
DeepCCS	[M+Na]+	183.092	30932474
AllCCS	[M+H]+	179.7	32859911
AllCCS	[M+H-H2O]+	176.8	32859911
AllCCS	[M+NH4]+	182.4	32859911
AllCCS	[M+Na]+	183.2	32859911
AllCCS	[M-H]-	179.1	32859911
AllCCS	[M+Na-2H]-	179.2	32859911
AllCCS	[M+HCOO]-	179.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside	CC(C)C12OC1CC(C)=CC2OC1OC(CO)C(O)C(O)C1O	3229.5	Standard polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside	CC(C)C12OC1CC(C)=CC2OC1OC(CO)C(O)C(O)C1O	2509.8	Standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside	CC(C)C12OC1CC(C)=CC2OC1OC(CO)C(O)C(O)C1O	2559.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2(C(C)C)OC2C1	2527.2	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TMS,isomer #2	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2(C(C)C)OC2C1	2522.0	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TMS,isomer #3	CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2(C(C)C)OC2C1	2514.8	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TMS,isomer #4	CC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2(C(C)C)OC2C1	2516.7	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2(C(C)C)OC2C1	2532.8	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TMS,isomer #2	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2(C(C)C)OC2C1	2521.7	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TMS,isomer #3	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2(C(C)C)OC2C1	2507.3	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TMS,isomer #4	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2(C(C)C)OC2C1	2540.5	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TMS,isomer #5	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2(C(C)C)OC2C1	2523.1	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TMS,isomer #6	CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C(C)C)OC2C1	2522.9	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2(C(C)C)OC2C1	2508.7	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TMS,isomer #2	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2(C(C)C)OC2C1	2488.4	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TMS,isomer #3	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C(C)C)OC2C1	2478.3	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TMS,isomer #4	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C(C)C)OC2C1	2494.7	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,4TMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2(C(C)C)OC2C1	2436.4	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TBDMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2(C(C)C)OC2C1	2755.6	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TBDMS,isomer #2	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2(C(C)C)OC2C1	2752.9	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TBDMS,isomer #3	CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2(C(C)C)OC2C1	2748.3	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,1TBDMS,isomer #4	CC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2(C(C)C)OC2C1	2752.4	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TBDMS,isomer #1	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2(C(C)C)OC2C1	2962.1	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TBDMS,isomer #2	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2(C(C)C)OC2C1	2962.4	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TBDMS,isomer #3	CC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2(C(C)C)OC2C1	2953.0	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TBDMS,isomer #4	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2(C(C)C)OC2C1	2983.7	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TBDMS,isomer #5	CC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2(C(C)C)OC2C1	2981.0	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,2TBDMS,isomer #6	CC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2(C(C)C)OC2C1	2974.5	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TBDMS,isomer #1	CC1=CC(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)C2(C(C)C)OC2C1	3164.5	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TBDMS,isomer #2	CC1=CC(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)C2(C(C)C)OC2C1	3170.7	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TBDMS,isomer #3	CC1=CC(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)C2(C(C)C)OC2C1	3156.1	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,3TBDMS,isomer #4	CC1=CC(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)C2(C(C)C)OC2C1	3180.3	Semi standard non polar	33892256
(3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside,4TBDMS,isomer #1	CC1=CC(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)C2(C(C)C)OC2C1	3370.0	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 - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mr-9342000000-ba096c5ac61c42e45599	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-5300149000-0cf56eea14676740e89e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-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 - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 10V, Positive-QTOF	splash10-0159-0905000000-751d546c5c60901559c2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 20V, Positive-QTOF	splash10-014i-1900000000-a409108f5f2069b55062	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 40V, Positive-QTOF	splash10-0uxr-3900000000-d5358514eb6b7d265618	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 10V, Negative-QTOF	splash10-00or-2918000000-7e43da783cc2204f796e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 20V, Negative-QTOF	splash10-014i-1901000000-b59e04a07d4ad09c7ffc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 40V, Negative-QTOF	splash10-014i-4900000000-fd2f43f9cc5f6332b58f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 10V, Positive-QTOF	splash10-00lr-0709000000-6972869a3e0bc28c7196	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 20V, Positive-QTOF	splash10-001i-1649000000-83303a1f88a2cf7a1301	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 40V, Positive-QTOF	splash10-0bu0-7942000000-5c70e05c81562f2bb86c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 10V, Negative-QTOF	splash10-004i-0009000000-fa5cbf591b83a4bb3b84	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 20V, Negative-QTOF	splash10-004i-4639000000-5e5dca32810d5b1b54f8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside 40V, Negative-QTOF	splash10-05i0-5900000000-b11eaba8a244fb9f29d1	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB018465

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73099017

PDB ID

Not Available

ChEBI ID

175227

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 (3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside (HMDB0038979)

MOL for HMDB0038979 ((3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside)

3D MOL for HMDB0038979 ((3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside)

3D SDF for HMDB0038979 ((3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside)

3D-SDF for HMDB0038979 ((3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside)

PDB for HMDB0038979 ((3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside)

3D PDB for HMDB0038979 ((3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside)

SMILES for HMDB0038979 ((3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside)

INCHI for HMDB0038979 ((3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside)

Structure for HMDB0038979 ((3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside)

3D Structure for HMDB0038979 ((3b,4b,5b)-4,5-Epoxy-p-menth-1-en-3-ol 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra