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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:56:40 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033231

Secondary Accession Numbers

HMDB33231

Metabolite Identification

Common Name

trans-p-Menthane-7,8-diol 8-glucoside

Description

trans-p-Menthane-7,8-diol 8-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. trans-p-Menthane-7,8-diol 8-glucoside has been detected, but not quantified in, herbs and spices. This could make trans-p-menthane-7,8-diol 8-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans-p-Menthane-7,8-diol 8-glucoside.

Structure

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

HMDB0033231
     RDKit          3D
trans-p-Menthane-7,8-diol 8-glucoside
 53 54  0  0  0  0  0  0  0  0999 V2000
    0.7516   -0.9937    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -1.3524    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -2.8378    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -0.7550    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -0.7889   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    0.5171   -0.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    1.3791   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    2.2228   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    3.1336   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.7957    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    1.7453    1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -0.4665    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.2275    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936   -1.2967   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -1.1811   -1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -0.7242    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -0.9008   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.6968   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.1855   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.8783   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990    1.7178   -0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.2599   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    0.7142    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.7009    3.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.0536    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    0.0557    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -3.2914    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -3.3320    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -3.1315    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.3829   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    2.1169    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.8427   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    1.6326   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    3.2504   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.5842    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    2.4400    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885   -0.9972    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203   -1.1235    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -2.3660    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -1.4670   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.2466    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.9275   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.1559   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -0.2499   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.6682   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -0.3626    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    1.4135   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    0.1219   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    2.6701   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    1.9549   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    1.9098    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    0.8078    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    1.3284    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 14  5  1  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END


  Mrv0541 02241211172D          

 23 24  0  0  0  0            999 V2000
    0.7170    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    1.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    3.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -2.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -3.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -2.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033231

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O7/c1-16(2,10-5-3-9(7-17)4-6-10)23-15-14(21)13(20)12(19)11(8-18)22-15/h9-15,17-21H,3-8H2,1-2H3

> <INCHI_KEY>
KMNHZNJPIOZBEM-UHFFFAOYSA-N

> <FORMULA>
C16H30O7

> <MOLECULAR_WEIGHT>
334.4052

> <EXACT_MASS>
334.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.00558349460064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-({2-[4-(hydroxymethyl)cyclohexyl]propan-2-yl}oxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.5496835433333331

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19993978100283

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21017695234341

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6411609622354129

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
81.87689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-({2-[4-(hydroxymethyl)cyclohexyl]propan-2-yl}oxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033231
     RDKit          3D
trans-p-Menthane-7,8-diol 8-glucoside
 53 54  0  0  0  0  0  0  0  0999 V2000
    0.7516   -0.9937    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -1.3524    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -2.8378    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -0.7550    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -0.7889   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    0.5171   -0.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    1.3791   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    2.2228   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    3.1336   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.7957    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    1.7453    1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -0.4665    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.2275    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936   -1.2967   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -1.1811   -1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -0.7242    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -0.9008   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.6968   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.1855   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.8783   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990    1.7178   -0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.2599   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    0.7142    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.7009    3.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.0536    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    0.0557    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -3.2914    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -3.3320    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -3.1315    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.3829   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    2.1169    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.8427   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    1.6326   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    3.2504   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.5842    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    2.4400    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885   -0.9972    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203   -1.1235    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -2.3660    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -1.4670   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.2466    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.9275   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.1559   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -0.2499   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.6682   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -0.3626    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    1.4135   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    0.1219   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    2.6701   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    1.9549   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    1.9098    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    0.8078    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    1.3284    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 14  5  1  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.338   3.471   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.338   1.931   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.670   1.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.000   1.931   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.000   3.471   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.670   4.239   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.670   5.779   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.336   6.549   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.670  -0.379   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.336  -1.149   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.005  -1.149   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.670  -1.919   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.336  -2.689   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.001  -1.919   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.339  -2.689   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.339  -4.236   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.001  -5.009   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.336  -4.236   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.670  -5.006   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.001  -6.549   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.673  -5.006   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.671  -1.919   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.005  -2.689   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   13   17   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22   15   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0033231
HETATM    1  C1  UNL     1       0.752  -0.994   2.577  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.397  -1.352   1.100  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.476  -2.838   1.026  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.758  -0.755   0.858  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.471  -0.789  -0.255  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.559   0.517  -0.795  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.272   1.379  -0.025  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.146   2.223  -0.947  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.909   3.134  -0.200  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.032   0.796   1.106  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.005   1.745   1.496  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.746  -0.467   0.767  1.00  0.00           C  
HETATM   13  O5  UNL     1      -5.017  -0.228   0.189  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.894  -1.297  -0.135  1.00  0.00           C  
HETATM   15  O6  UNL     1      -3.452  -1.181  -1.432  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.546  -0.724   0.350  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.529  -0.901  -1.137  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.938  -0.697  -1.697  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.740   0.186  -0.761  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.800   0.878  -1.590  1.00  0.00           C  
HETATM   21  O7  UNL     1       5.599   1.718  -0.830  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.873   1.260  -0.146  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.753   0.714   0.691  1.00  0.00           C  
HETATM   24  H1  UNL     1       0.270  -1.701   3.261  1.00  0.00           H  
HETATM   25  H2  UNL     1       1.845  -1.054   2.725  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.436   0.056   2.734  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.163  -3.291   0.096  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.090  -3.332   1.861  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.541  -3.132   1.199  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.034  -1.383  -1.083  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.537   2.117   0.417  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.524   2.843  -1.624  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.833   1.633  -1.550  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.809   3.250  -0.590  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.335   0.584   1.942  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.589   2.440   2.085  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.989  -0.997   1.734  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.420  -1.124   0.028  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.926  -2.366   0.099  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.816  -1.467  -2.128  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.498  -1.247   0.697  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.246  -1.927  -1.433  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.916  -0.156  -1.673  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.945  -0.250  -2.703  1.00  0.00           H  
HETATM   45  H22 UNL     1       3.456  -1.668  -1.754  1.00  0.00           H  
HETATM   46  H23 UNL     1       4.252  -0.363   0.037  1.00  0.00           H  
HETATM   47  H24 UNL     1       4.297   1.413  -2.433  1.00  0.00           H  
HETATM   48  H25 UNL     1       5.467   0.122  -2.063  1.00  0.00           H  
HETATM   49  H26 UNL     1       5.537   2.670  -1.136  1.00  0.00           H  
HETATM   50  H27 UNL     1       2.476   1.955  -0.942  1.00  0.00           H  
HETATM   51  H28 UNL     1       3.501   1.910   0.498  1.00  0.00           H  
HETATM   52  H29 UNL     1       2.067   0.808   1.766  1.00  0.00           H  
HETATM   53  H30 UNL     1       0.846   1.328   0.496  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   16
CONECT    3   27   28   29
CONECT    4    5
CONECT    5    6   14   30
CONECT    6    7
CONECT    7    8   10   31
CONECT    8    9   32   33
CONECT    9   34
CONECT   10   11   12   35
CONECT   11   36
CONECT   12   13   14   37
CONECT   13   38
CONECT   14   15   39
CONECT   15   40
CONECT   16   17   23   41
CONECT   17   18   42   43
CONECT   18   19   44   45
CONECT   19   20   22   46
CONECT   20   21   47   48
CONECT   21   49
CONECT   22   23   50   51
CONECT   23   52   53
END

HMDB0033231
     RDKit          3D
trans-p-Menthane-7,8-diol 8-glucoside
 53 54  0  0  0  0  0  0  0  0999 V2000
    0.7516   -0.9937    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -1.3524    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -2.8378    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -0.7550    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -0.7889   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    0.5171   -0.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    1.3791   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    2.2228   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    3.1336   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    0.7957    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    1.7453    1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -0.4665    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -0.2275    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936   -1.2967   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -1.1811   -1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -0.7242    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -0.9008   -1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.6968   -1.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.1855   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    0.8783   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990    1.7178   -0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    1.2599   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    0.7142    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.7009    3.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.0536    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    0.0557    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -3.2914    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -3.3320    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -3.1315    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.3829   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    2.1169    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.8427   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    1.6326   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    3.2504   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.5842    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    2.4400    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885   -0.9972    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203   -1.1235    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -2.3660    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -1.4670   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.2466    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.9275   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.1559   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445   -0.2499   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.6682   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -0.3626    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    1.4135   -2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    0.1219   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    2.6701   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    1.9549   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    1.9098    0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    0.8078    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    1.3284    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 14  5  1  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₃₀O₇

Average Molecular Weight

334.4052

Monoisotopic Molecular Weight

334.199153314

IUPAC Name

2-(hydroxymethyl)-6-({2-[4-(hydroxymethyl)cyclohexyl]propan-2-yl}oxy)oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-({2-[4-(hydroxymethyl)cyclohexyl]propan-2-yl}oxy)oxane-3,4,5-triol

CAS Registry Number

217962-31-7

SMILES

CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)CC1

InChI Identifier

InChI=1S/C16H30O7/c1-16(2,10-5-3-9(7-17)4-6-10)23-15-14(21)13(20)12(19)11(8-18)22-15/h9-15,17-21H,3-8H2,1-2H3

InChI Key

KMNHZNJPIOZBEM-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

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033231)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033231)

Source

Endogenous

Endogenous (HMDB: HMDB0033231)

Plant

Plant (HMDB: HMDB0033231)

Exogenous

Food

Food (HMDB: HMDB0033231)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0033231)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033231)

Nutrient

Nutrient (HMDB: HMDB0033231)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033231)

Emulsifier (HMDB: HMDB0033231)

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	15.3 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	-0.55	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.6	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	5	ChemAxon
Refractivity	81.88 m³·mol⁻¹	ChemAxon
Polarizability	36.01 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]+	176.823	31661259
DarkChem	[M-H]-	174.712	31661259
DeepCCS	[M+H]+	184.296	30932474
DeepCCS	[M-H]-	181.938	30932474
DeepCCS	[M-2H]-	214.824	30932474
DeepCCS	[M+Na]+	190.389	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	179.8	32859911
AllCCS	[M+NH4]+	185.3	32859911
AllCCS	[M+Na]+	186.0	32859911
AllCCS	[M-H]-	180.0	32859911
AllCCS	[M+Na-2H]-	180.6	32859911
AllCCS	[M+HCOO]-	181.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-p-Menthane-7,8-diol 8-glucoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)CC1	2600.5	Standard polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)CC1	2730.6	Standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)CC1	2743.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-p-Menthane-7,8-diol 8-glucoside,1TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CCC(CO)CC1	2748.8	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,1TMS,isomer #2	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CCC(CO)CC1	2722.3	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,1TMS,isomer #3	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CCC(CO)CC1	2705.4	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,1TMS,isomer #4	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CCC(CO)CC1	2719.2	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,1TMS,isomer #5	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO[Si](C)(C)C)CC1	2760.9	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CCC(CO)CC1	2713.1	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CCC(CO[Si](C)(C)C)CC1	2666.3	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CCC(CO)CC1	2694.7	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CCC(CO)CC1	2705.3	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CCC(CO[Si](C)(C)C)CC1	2710.7	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC(CO)CC1	2694.4	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TMS,isomer #6	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC(CO)CC1	2698.8	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CCC(CO[Si](C)(C)C)CC1	2677.4	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TMS,isomer #8	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(CO)CC1	2707.2	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TMS,isomer #9	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CCC(CO[Si](C)(C)C)CC1	2670.7	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC(CO)CC1	2668.5	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(CO[Si](C)(C)C)CC1	2647.4	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC(CO)CC1	2660.1	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CCC(CO[Si](C)(C)C)CC1	2655.9	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(CO)CC1	2678.9	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TMS,isomer #5	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CCC(CO[Si](C)(C)C)CC1	2651.2	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TMS,isomer #6	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CCC(CO[Si](C)(C)C)CC1	2651.6	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(CO)CC1	2692.0	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TMS,isomer #8	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC(CO[Si](C)(C)C)CC1	2637.9	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TMS,isomer #9	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC(CO[Si](C)(C)C)CC1	2652.5	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,4TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(CO)CC1	2675.7	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,4TMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC(CO[Si](C)(C)C)CC1	2625.7	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,4TMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC(CO[Si](C)(C)C)CC1	2619.9	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,4TMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(CO[Si](C)(C)C)CC1	2625.0	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,4TMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(CO[Si](C)(C)C)CC1	2604.6	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,5TMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC(CO[Si](C)(C)C)CC1	2614.3	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,1TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CCC(CO)CC1	2977.0	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,1TBDMS,isomer #2	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC(CO)CC1	2966.4	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,1TBDMS,isomer #3	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC(CO)CC1	2950.4	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,1TBDMS,isomer #4	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO)CC1	2962.5	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,1TBDMS,isomer #5	CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	2989.9	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TBDMS,isomer #1	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC(CO)CC1	3171.2	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TBDMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3153.6	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TBDMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC(CO)CC1	3155.8	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TBDMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO)CC1	3162.8	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TBDMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3162.7	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TBDMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC(CO)CC1	3164.6	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TBDMS,isomer #6	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO)CC1	3171.5	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TBDMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3159.0	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TBDMS,isomer #8	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO)CC1	3181.3	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,2TBDMS,isomer #9	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3153.8	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TBDMS,isomer #1	CC(C)(OC1OC(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)C1O)C1CCC(CO)CC1	3369.0	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TBDMS,isomer #10	CC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3362.2	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TBDMS,isomer #2	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO)CC1	3361.5	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TBDMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3357.6	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TBDMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO)CC1	3374.0	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TBDMS,isomer #5	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3366.5	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TBDMS,isomer #6	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3343.1	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TBDMS,isomer #7	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO)CC1	3378.9	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TBDMS,isomer #8	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3347.3	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,3TBDMS,isomer #9	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3346.3	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,4TBDMS,isomer #1	CC(C)(OC1OC(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)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO)CC1	3564.0	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,4TBDMS,isomer #2	CC(C)(OC1OC(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)C1O)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3540.8	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,4TBDMS,isomer #3	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3529.3	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,4TBDMS,isomer #4	CC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3542.4	Semi standard non polar	33892256
trans-p-Menthane-7,8-diol 8-glucoside,4TBDMS,isomer #5	CC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CCC(CO[Si](C)(C)C(C)(C)C)CC1	3514.5	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 - trans-p-Menthane-7,8-diol 8-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0n90-9666000000-14297ebe5d7d1a0063fd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-p-Menthane-7,8-diol 8-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-0059-1110129000-69c4f5bbac9a48c32912	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-p-Menthane-7,8-diol 8-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 - trans-p-Menthane-7,8-diol 8-glucoside 10V, Positive-QTOF	splash10-0avr-0905000000-cf1a5c37ebb86763eefc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-7,8-diol 8-glucoside 20V, Positive-QTOF	splash10-0a4i-1900000000-3ab3ef5b3f0864c21fe3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-7,8-diol 8-glucoside 40V, Positive-QTOF	splash10-0ab9-4900000000-a9a8a0124f37aa1b8da3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-7,8-diol 8-glucoside 10V, Negative-QTOF	splash10-0ff0-1918000000-0d803ba727e8fd0d0fe8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-7,8-diol 8-glucoside 20V, Negative-QTOF	splash10-0fk9-0901000000-1c084e036ba586141bd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-7,8-diol 8-glucoside 40V, Negative-QTOF	splash10-006x-3900000000-bfbe92a4db7608eaecb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-7,8-diol 8-glucoside 10V, Positive-QTOF	splash10-000i-0906000000-6efa90eebaa9bdb0bb17	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-7,8-diol 8-glucoside 20V, Positive-QTOF	splash10-052r-3900000000-983489488be70d6a7a25	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-7,8-diol 8-glucoside 40V, Positive-QTOF	splash10-0a5d-9600000000-611de84438ddad1feab4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-7,8-diol 8-glucoside 10V, Negative-QTOF	splash10-001i-0009000000-01e0147534e3799d5a73	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-7,8-diol 8-glucoside 20V, Negative-QTOF	splash10-001i-1129000000-74b66e5d2ef28a024d4b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Menthane-7,8-diol 8-glucoside 40V, Negative-QTOF	splash10-0a4i-9210000000-160bad214791168058f9	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011246

KNApSAcK ID

Not Available

Chemspider ID

74886395

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85160302

PDB ID

Not Available

ChEBI ID

169059

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 trans-p-Menthane-7,8-diol 8-glucoside (HMDB0033231)

MOL for HMDB0033231 (trans-p-Menthane-7,8-diol 8-glucoside)

3D MOL for HMDB0033231 (trans-p-Menthane-7,8-diol 8-glucoside)

3D SDF for HMDB0033231 (trans-p-Menthane-7,8-diol 8-glucoside)

3D-SDF for HMDB0033231 (trans-p-Menthane-7,8-diol 8-glucoside)

PDB for HMDB0033231 (trans-p-Menthane-7,8-diol 8-glucoside)

3D PDB for HMDB0033231 (trans-p-Menthane-7,8-diol 8-glucoside)

SMILES for HMDB0033231 (trans-p-Menthane-7,8-diol 8-glucoside)

INCHI for HMDB0033231 (trans-p-Menthane-7,8-diol 8-glucoside)

Structure for HMDB0033231 (trans-p-Menthane-7,8-diol 8-glucoside)

3D Structure for HMDB0033231 (trans-p-Menthane-7,8-diol 8-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra