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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:18:29 UTC

Update Date

2021-09-23 22:18:32 UTC

HMDB ID

HMDB0302980

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Risbitin

Description

Risbitin, also known as rishitin, (1s-(1alpha,2beta,3alpha,7beta))-isomer, is a member of the class of compounds known as 1,2-diols. 1,2-diols are polyols containing an alcohol group at two adjacent positions. Risbitin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Risbitin can be found in potato, which makes risbitin a potential biomarker for the consumption of this food product.

Structure

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

Rishitin
  Mrv1652310251810152D          

 29 30  0  0  1  0            999 V2000
    0.3363   -0.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4797    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -0.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0508   -0.1524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7652    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    0.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2171    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -0.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -0.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -0.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    0.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    0.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303   -1.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
 10  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  6  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END

HMDB0302980
     RDKit          3D
Risbitin
 38 39  0  0  0  0  0  0  0  0999 V2000
    4.1781    0.5248    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.2101    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -1.5756   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    0.2275   -0.2394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7048    1.6307    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    2.0939    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    0.9840   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -0.2823    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.7358    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381   -1.2306    0.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7011   -2.1135   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -0.5360    0.4813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2526   -0.5701    1.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    0.8663    0.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2228    1.0762   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    1.3154   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    0.1032    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    1.5369    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -1.7580   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -2.3026    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.6336   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    0.2340   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    2.3159   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    1.6544    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    2.7945   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    2.6822    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -1.7345   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -0.8362    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.9053    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -2.3009   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.6835   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -3.1096   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -1.1289   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.9575    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    1.5764    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514    1.7833   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    2.3953   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    0.8097   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9  4  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  6
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  1
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  6
 13 34  1  0
 14 35  1  1
 15 36  1  0
 16 37  1  0
 16 38  1  0
M  END

Rishitin
  Mrv1652310251810152D          

 29 30  0  0  1  0            999 V2000
    0.3363   -0.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4797    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -0.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0508   -0.1524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7652    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508    0.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2171    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -0.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -0.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    1.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475   -0.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    0.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    0.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303   -1.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
 10  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  6  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302980

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]O[C@@H]1CC2=C(C([H])([H])[C@@H](CC2)C(=C([H])[H])C([H])([H])[H])[C@@]([H])([C@H]1O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1

> <INCHI_KEY>
XSCYYIVXGBKTOC-GZZJDILISA-N

> <FORMULA>
C14H22O2

> <MOLECULAR_WEIGHT>
222.328

> <EXACT_MASS>
222.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.801242608366596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3R,7R)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.7919360430000002

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.159378608953862

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.693797446447238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.182527136116196

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
65.6647

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rishitin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302980
     RDKit          3D
Risbitin
 38 39  0  0  0  0  0  0  0  0999 V2000
    4.1781    0.5248    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.2101    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -1.5756   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    0.2275   -0.2394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7048    1.6307    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    2.0939    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    0.9840   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -0.2823    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.7358    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381   -1.2306    0.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7011   -2.1135   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -0.5360    0.4813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2526   -0.5701    1.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    0.8663    0.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2228    1.0762   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    1.3154   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    0.1032    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    1.5369    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -1.7580   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -2.3026    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.6336   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    0.2340   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    2.3159   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    1.6544    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    2.7945   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    2.6822    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -1.7345   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -0.8362    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.9053    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -2.3009   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.6835   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -3.1096   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -1.1289   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.9575    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    1.5764    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514    1.7833   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    2.3953   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    0.8097   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9  4  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  6
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  1
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  6
 13 34  1  0
 14 35  1  1
 15 36  1  0
 16 37  1  0
 16 38  1  0
M  END

HEADER    PROTEIN                                 25-OCT-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Rishitin                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-OCT-18         0                                  
HETATM    1  O   UNK     0       0.628  -1.054   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       0.628   2.025   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.629  -0.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.295  -1.054   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.629   1.255   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.005  -1.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.401  -0.316   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.961  -0.284   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.295   2.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.961   1.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.005   2.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.401   1.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.295  -2.594   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.731  -1.091   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.068  -0.327   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.725  -2.631   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       4.122  -1.532   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       5.382  -1.831   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.611  -1.845   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.340  -2.594   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.295  -3.549   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.250  -2.594   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.199  -0.577   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.628   2.980   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      10.542  -1.155   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      10.896   0.147   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       9.594   0.502   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       7.897  -3.106   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       9.550  -3.112   0.000  0.00  0.00           H+0
CONECT    1    8   23                                                       
CONECT    2   10   24                                                       
CONECT    3    4    5    6                                                  
CONECT    4    3    8   13   17                                             
CONECT    5    3    9   11                                                  
CONECT    6    3    7   18   19                                             
CONECT    7    6   12   14                                                  
CONECT    8    1    4   10                                                  
CONECT    9    5   10                                                       
CONECT   10    2    8    9                                                  
CONECT   11    5   12                                                       
CONECT   12    7   11                                                       
CONECT   13    4   20   21   22                                             
CONECT   14    7   15   16                                                  
CONECT   15   14   25   26   27                                             
CONECT   16   14   28   29                                                  
CONECT   17    4                                                            
CONECT   18    6                                                            
CONECT   19    6                                                            
CONECT   20   13                                                            
CONECT   21   13                                                            
CONECT   22   13                                                            
CONECT   23    1                                                            
CONECT   24    2                                                            
CONECT   25   15                                                            
CONECT   26   15                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   16                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0302980
HETATM    1  C1  UNL     1       4.178   0.525   0.660  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.271  -0.210   0.037  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.629  -1.576  -0.434  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.878   0.227  -0.239  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.705   1.631   0.292  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.288   2.094   0.140  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.642   0.984  -0.157  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.466  -0.282   0.166  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.923  -0.736   0.438  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.638  -1.231   0.252  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.701  -2.113  -0.975  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.936  -0.536   0.481  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.253  -0.570   1.843  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.034   0.866   0.007  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.223   1.076  -0.721  1.00  0.00           O  
HETATM   16  C14 UNL     1      -1.908   1.315  -0.891  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.164   0.103   0.809  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.938   1.537   1.016  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.715  -1.758  -0.306  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.063  -2.303   0.162  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.325  -1.634  -1.510  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.641   0.234  -1.320  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.388   2.316  -0.244  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.951   1.654   1.385  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.237   2.794  -0.729  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.017   2.682   1.033  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.112  -1.734  -0.027  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.111  -0.836   1.509  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.443  -1.905   1.114  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.795  -2.301  -1.169  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.222  -1.684  -1.854  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.251  -3.110  -0.786  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.725  -1.129  -0.034  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.507  -0.958   2.380  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.022   1.576   0.886  1.00  0.00           H  
HETATM   36  H20 UNL     1      -4.751   1.783  -0.279  1.00  0.00           H  
HETATM   37  H21 UNL     1      -2.014   2.395  -1.064  1.00  0.00           H  
HETATM   38  H22 UNL     1      -1.969   0.810  -1.868  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    4
CONECT    3   19   20   21
CONECT    4    5    9   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8   16
CONECT    8    9   10
CONECT    9   27   28
CONECT   10   11   12   29
CONECT   11   30   31   32
CONECT   12   13   14   33
CONECT   13   34
CONECT   14   15   16   35
CONECT   15   36
CONECT   16   37   38
END

HMDB0302980
     RDKit          3D
Risbitin
 38 39  0  0  0  0  0  0  0  0999 V2000
    4.1781    0.5248    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.2101    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -1.5756   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    0.2275   -0.2394 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7048    1.6307    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    2.0939    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    0.9840   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659   -0.2823    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.7358    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381   -1.2306    0.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7011   -2.1135   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -0.5360    0.4813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2526   -0.5701    1.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338    0.8663    0.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2228    1.0762   -0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    1.3154   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    0.1032    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376    1.5369    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150   -1.7580   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -2.3026    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.6336   -1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    0.2340   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    2.3159   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    1.6544    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    2.7945   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    2.6822    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -1.7345   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -0.8362    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -1.9053    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -2.3009   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.6835   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -3.1096   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -1.1289   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.9575    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    1.5764    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514    1.7833   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    2.3953   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    0.8097   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9  4  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  6
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  1
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  6
 13 34  1  0
 14 35  1  1
 15 36  1  0
 16 37  1  0
 16 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Rishitin, (1S-(1alpha,2beta,3alpha,7beta))-isomer	MeSH

Chemical Formula

C₁₄H₂₂O₂

Average Molecular Weight

222.328

Monoisotopic Molecular Weight

222.161979948

IUPAC Name

(1S,2R,3R,7R)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol

Traditional Name

rishitin

CAS Registry Number

Not Available

SMILES

[H]O[C@@H]1CC2=C(C([H])([H])[C@@H](CC2)C(=C([H])[H])C([H])([H])[H])[C@@]([H])([C@H]1O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1

InChI Key

XSCYYIVXGBKTOC-GZZJDILISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

1,2-diols

Alternative Parents

Substituents

Secondary alcohol
1,2-diol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

polyol (CHEBI:8870 )
Sesquiterpenoids (C15) (C09715 )

Ontology

Not Available

Potato (FooDB: FOOD00175)

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Process

Not Available

Role

Not Available

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
logP	1.91	ALOGPS
logP	1.79	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.66 m³·mol⁻¹	ChemAxon
Polarizability	25.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	154.966	32859911
AllCCS	[M+H-H2O]+	151.388	32859911
AllCCS	[M+Na]+	159.246	32859911
AllCCS	[M+NH4]+	158.29	32859911
AllCCS	[M-H]-	158.434	32859911
AllCCS	[M+Na-2H]-	158.927	32859911
AllCCS	[M+HCOO]-	159.575	32859911
DeepCCS	[M+H]+	155.337	30932474
DeepCCS	[M-H]-	153.513	30932474
DeepCCS	[M-2H]-	187.104	30932474
DeepCCS	[M+Na]+	162.17	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Risbitin GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r6-1920000000-52002cfe4b8522fda220	2017-07-27	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 - Risbitin 10V, Positive-QTOF	splash10-00di-0490000000-079edf65de435376fd48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Risbitin 20V, Positive-QTOF	splash10-05fr-2940000000-6e84d4e81aa67b3a171e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Risbitin 40V, Positive-QTOF	splash10-0uxr-9600000000-9c3bcb9bdaacfc98fd36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Risbitin 10V, Negative-QTOF	splash10-00di-0190000000-ab0cb1a2c366081a06fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Risbitin 20V, Negative-QTOF	splash10-00di-0190000000-d252c7fbf47b759b234b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Risbitin 40V, Negative-QTOF	splash10-0a4i-1940000000-f1f762331ebe3ef5478e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Risbitin 10V, Positive-QTOF	splash10-00di-0790000000-3e75e0ea1698393df035	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Risbitin 20V, Positive-QTOF	splash10-022i-1930000000-7ae56ae1386127c04ee5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Risbitin 40V, Positive-QTOF	splash10-014l-6900000000-ec1a9799f7c72893c937	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Risbitin 10V, Negative-QTOF	splash10-00di-0090000000-277654a816c7fdb457aa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Risbitin 20V, Negative-QTOF	splash10-00di-0190000000-e52c0ff2fe94580d02f5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Risbitin 40V, Negative-QTOF	splash10-014r-1950000000-9fe5873473c94ecdf6ba	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

108064

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1511371

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Risbitin (HMDB0302980)

MOL for HMDB0302980 (Risbitin)

3D MOL for HMDB0302980 (Risbitin)

3D SDF for HMDB0302980 (Risbitin)

3D-SDF for HMDB0302980 (Risbitin)

PDB for HMDB0302980 (Risbitin)

3D PDB for HMDB0302980 (Risbitin)

SMILES for HMDB0302980 (Risbitin)

INCHI for HMDB0302980 (Risbitin)

Structure for HMDB0302980 (Risbitin)

3D Structure for HMDB0302980 (Risbitin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra