MiMeDB: Showing metabocard for limonene-1,2-diol (MMDBc0054550)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:17:28 UTC

Update Date

2024-10-09 19:11:33 UTC

Metabolite ID

MMDBc0054550

Metabolite Identification

Common Name

limonene-1,2-diol

Description

p-Mentha-8(9)-en-1,2-diol belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review very few articles have been published on p-Mentha-8(9)-en-1,2-diol.

Structure

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

HMDB0256048
     RDKit          3D
1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.9881    0.8389   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.0536   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.9069    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -0.2802   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.5854   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.4524   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.0885   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -1.3808   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.7293   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    0.7196    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    0.7684    2.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -0.0337    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.5049   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    0.9312   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -1.8813    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.3878    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -1.0377    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -1.3536   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.2371   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    1.6435   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.4469   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -0.2706   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.0102   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -1.6320   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -1.7116    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    0.0701   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    1.7565    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    1.5479    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.5921    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -0.9727    1.6427 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  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HMDB0256048
     RDKit          3D
1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.9881    0.8389   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.0536   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.9069    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -0.2802   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.5854   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.4524   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.0885   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -1.3808   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.7293   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    0.7196    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    0.7684    2.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -0.0337    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.5049   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    0.9312   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -1.8813    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.3878    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -1.0377    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -1.3536   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.2371   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    1.6435   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.4469   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -0.2706   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.0102   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -1.6320   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -1.7116    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    0.0701   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    1.7565    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    1.5479    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.5921    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -0.9727    1.6427 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  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

HEADER    PROTEIN                                 15-NOV-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-NOV-17         0                                  
HETATM    1  C   UNK     0       2.005  -3.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.625  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.705  -3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.625  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.965  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.965   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.625   1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.625   3.465   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.035   2.555   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.705   1.155   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.035   1.925   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.705  -0.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0256048
HETATM    1  C1  UNL     1       2.988   0.839  -0.687  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.278  -0.054  -0.023  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.960  -0.907   0.988  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.824  -0.280  -0.202  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.312   0.585  -1.317  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.179   0.452  -1.521  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.894   0.089  -0.245  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.121  -1.381  -0.082  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.156   0.729  -0.268  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.140   0.720   0.902  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.910   0.768   2.060  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.128  -0.034   1.108  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.585   1.505  -1.440  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.045   0.931  -0.483  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.425  -1.881   1.103  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.939  -0.388   1.981  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.003  -1.038   0.662  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.709  -1.354  -0.493  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.788   0.237  -2.255  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.594   1.644  -1.176  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.550   1.447  -1.842  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.448  -0.271  -2.312  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.575  -2.010  -0.807  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.209  -1.632  -0.189  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.836  -1.712   0.932  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.867   0.070  -0.334  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.866   1.756   0.558  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.529   1.548   1.951  1.00  0.00           H  
HETATM   29  H17 UNL     1       0.777   0.592   1.788  1.00  0.00           H  
HETATM   30  H18 UNL     1      -0.076  -0.973   1.643  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5   12   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9   10
CONECT    8   23   24   25
CONECT    9   26
CONECT   10   11   12   27
CONECT   11   28
CONECT   12   29   30
END

HMDB0256048
     RDKit          3D
1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.9881    0.8389   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.0536   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.9069    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -0.2802   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.5854   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    0.4524   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.0885   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -1.3808   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    0.7293   -0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    0.7196    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    0.7684    2.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -0.0337    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.5049   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    0.9312   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -1.8813    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.3878    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -1.0377    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -1.3536   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.2371   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    1.6435   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501    1.4469   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -0.2706   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.0102   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -1.6320   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -1.7116    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    0.0701   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    1.7565    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    1.5479    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.5921    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759   -0.9727    1.6427 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  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END

Synonyms

Value	Source
1-Methyl-4-(1-methylethenyl)-1,2-cyclohexanediol	ChEBI
1-Methyl-4-(1-methylvinyl)cyclohexane-1,2-diol	ChEBI
Menth-8-ene-1,2-diol	ChEBI
p-Menth-8(9)-ene-1,2-diol	ChEBI

Molecular Formula

C₁₀H₁₈O₂

Average Mass

170.2487

Monoisotopic Mass

170.13067982

IUPAC Name

1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

Traditional Name

limonene-1,2-diol

CAS Registry Number

Not Available

SMILES

CC(=C)C1CCC(C)(O)C(O)C1

InChI Identifier

InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3

InChI Key

WKZWTZTZWGWEGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Cyclohexanol
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

limonene monoterpenoid (CHEBI:17219 )
a limonene-1,2-diol (CPD-8222 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	14.6 g/L	ALOGPS
logP	1.11	ALOGPS
logP	1.16	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	13.73	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	48.75 m³·mol⁻¹	ChemAxon
Polarizability	19.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kur-9300000000-6d0a2aed02ffcbd08994	2021-09-23	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-e36d66ff68de74ed77ca	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-3900000000-7182fbe31afa52740a25	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lea-9100000000-151dcc92f673bd69d8b1	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-e8c9bbfc6b520b4b26a2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-d71c81abd032e02e02f8	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-7900000000-590fa6ceb6ba2b15002c	2016-08-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-10-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-10-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1	Human

Exposure Sources

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0256048

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

Not Available

PDB ID

Not Available

ChEBI ID

17219

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for limonene-1,2-diol (MMDBc0054550)

MOL for #<Metabolite:0x0000556b672b8220>

3D MOL for #<Metabolite:0x0000556b672b8220>

3D SDF for #<Metabolite:0x0000556b672b8220>

3D-SDF for #<Metabolite:0x0000556b672b8220>

PDB for #<Metabolite:0x0000556b672b8220>

3D PDB for #<Metabolite:0x0000556b672b8220>

SMILES for #<Metabolite:0x0000556b672b8220>

INCHI for #<Metabolite:0x0000556b672b8220>

Structure for #<Metabolite:0x0000556b672b8220>

3D Structure for #<Metabolite:0x0000556b672b8220>