Hmdb loader

Showing metabocard for (3S)-3-hydroxycyclocitral (HMDB0303972)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:05:59 UTC
Update Date2021-09-24 06:05:59 UTC
HMDB IDHMDB0303972
Secondary Accession NumbersNone
Metabolite Identification
Common Name(3S)-3-hydroxycyclocitral
Description(3s)-3-hydroxycyclocitral, also known as 3beta-hydroxy-beta-cyclocitral, is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl) (3s)-3-hydroxycyclocitral is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (3s)-3-hydroxycyclocitral can be found in a number of food items such as garden tomato (variety), malabar plum, lime, and pot marjoram, which makes (3s)-3-hydroxycyclocitral a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303972 ((3S)-3-hydroxycyclocitral)


  Mrv1533007131514022D          

 13 13  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
Download

3D MOL for HMDB0303972 ((3S)-3-hydroxycyclocitral)

HMDB0303972
     RDKit          3D
(3S)-3-hydroxycyclocitral
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4438   -1.4101   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -0.4370   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -0.8599   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.2908    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -2.7893    0.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    0.0273   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -0.5321   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.0724    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    1.4609   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    1.7573    0.3382 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8363    3.1097    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.0053   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -2.0188    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.9223   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -2.0807   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -2.9663   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    0.3048   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.1379   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -1.2038   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -0.8330    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -0.0035    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    1.0156    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    2.1578   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    1.4966   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    1.2909    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    3.2533    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    1.2622   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    1.2715   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  1
 11 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

3D SDF for HMDB0303972 ((3S)-3-hydroxycyclocitral)


  Mrv1533007131514022D          

 13 13  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303972

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(O)CC(C)=C(C=O)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1

> <INCHI_KEY>
SWPMTVXRLXPNDP-MRVPVSSYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.95502593892482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.0256369126666667

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907078601235675

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0896862646397625

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.7716

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxy-β-cyclocitral

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303972 ((3S)-3-hydroxycyclocitral)

HMDB0303972
     RDKit          3D
(3S)-3-hydroxycyclocitral
 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4438   -1.4101   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -0.4370   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -0.8599   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -2.2908    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -2.7893    0.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    0.0273   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -0.5321   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.0724    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    1.4609   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    1.7573    0.3382 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8363    3.1097    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.0053   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -2.0188    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.9223   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -2.0807   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -2.9663   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    0.3048   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.1379   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -1.2038   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -0.8330    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389   -0.0035    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    1.0156    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    2.1578   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    1.4966   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    1.2909    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    3.2533    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    1.2622   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    1.2715   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  1
 11 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

PDB for HMDB0303972 ((3S)-3-hydroxycyclocitral)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    7    8                                                       
CONECT    5    8   10                                                       
CONECT    6    9   11                                                       
CONECT    7    1    4    9                                                  
CONECT    8    4    5   12   13                                             
CONECT    9    6    7   10                                                  
CONECT   10    2    3    5    9                                             
CONECT   11    6                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0303972 ((3S)-3-hydroxycyclocitral)

COMPND    HMDB0303972
HETATM    1  C1  UNL     1       2.444  -1.410  -0.378  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.324  -0.437  -0.298  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.096  -0.860  -0.109  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.131  -2.291   0.019  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.272  -2.789   0.202  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.095   0.027  -0.013  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.158  -0.532  -0.897  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.628   0.072   1.406  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.731   1.461  -0.377  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.569   1.757   0.338  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.836   3.110   0.421  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.650   1.005  -0.438  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.451  -2.019   0.544  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.413  -0.922  -0.506  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.261  -2.081  -1.245  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.697  -2.966  -0.044  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.726   0.305  -1.349  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.850  -1.138  -0.278  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.768  -1.204  -1.689  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.274  -0.833   1.965  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.739  -0.003   1.408  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.381   1.016   1.918  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.519   2.158  -0.092  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.550   1.497  -1.482  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.558   1.291   1.351  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.367   3.253   1.252  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.657   1.262  -0.116  1.00  0.00           H  
HETATM   28  H16 UNL     1       1.498   1.272  -1.512  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4    6
CONECT    4    5    5   16
CONECT    6    7    8    9
CONECT    7   17   18   19
CONECT    8   20   21   22
CONECT    9   10   23   24
CONECT   10   11   12   25
CONECT   11   26
CONECT   12   27   28
END
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SMILES for HMDB0303972 ((3S)-3-hydroxycyclocitral)

[H][C@@]1(O)CC(C)=C(C=O)C(C)(C)C1
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INCHI for HMDB0303972 ((3S)-3-hydroxycyclocitral)

InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3beta-Hydroxy-beta-cyclocitralChEBI
(4R)-4-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-carboxaldehydeKegg
3b-Hydroxy-b-cyclocitralGenerator
3Β-hydroxy-β-cyclocitralGenerator
Hydroxy-b-cyclocitralGenerator
Hydroxy-β-cyclocitralGenerator
(3S)-3-HydroxycyclocitralChEBI
Chemical FormulaC10H16O2
Average Molecular Weight168.236
Monoisotopic Molecular Weight168.115029755
IUPAC Name(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde
Traditional Namehydroxy-β-cyclocitral
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)CC(C)=C(C=O)C(C)(C)C1
InChI Identifier
InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1
InChI KeySWPMTVXRLXPNDP-MRVPVSSYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.16ALOGPS
logP1.03ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)18.91ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.77 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+137.9832859911
AllCCS[M+H-H2O]+133.82632859911
AllCCS[M+Na]+142.96332859911
AllCCS[M+NH4]+141.84832859911
AllCCS[M-H]-139.55932859911
AllCCS[M+Na-2H]-140.94232859911
AllCCS[M+HCOO]-142.53232859911
DeepCCS[M+H]+148.10430932474
DeepCCS[M-H]-145.71130932474
DeepCCS[M-2H]-179.70630932474
DeepCCS[M+Na]+154.09930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3-hydroxycyclocitral 10V, Positive-QTOFsplash10-0uxr-0900000000-61dbef9a2da0d121d8902019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3-hydroxycyclocitral 20V, Positive-QTOFsplash10-0uyi-6900000000-1ef1f9cdfe16df52644d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3-hydroxycyclocitral 40V, Positive-QTOFsplash10-0api-9400000000-037b0d5effa1d57a16f52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3-hydroxycyclocitral 10V, Negative-QTOFsplash10-014i-0900000000-63b640246e49262c61602019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3-hydroxycyclocitral 20V, Negative-QTOFsplash10-00ri-0900000000-6a7ba12d1359b7760b4c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3-hydroxycyclocitral 40V, Negative-QTOFsplash10-00dr-1900000000-7ba19a5bb546ca96088f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3-hydroxycyclocitral 10V, Positive-QTOFsplash10-014i-0900000000-df621b961727a464d47b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3-hydroxycyclocitral 20V, Positive-QTOFsplash10-001i-1900000000-f06fcc5fd17948f8088b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3-hydroxycyclocitral 40V, Positive-QTOFsplash10-00dr-4900000000-f5818162983e6604aad52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3-hydroxycyclocitral 10V, Negative-QTOFsplash10-014i-0900000000-cb7592114e600c180aec2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3-hydroxycyclocitral 20V, Negative-QTOFsplash10-014r-0900000000-d394dd4c8970a1c88c392021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3-hydroxycyclocitral 40V, Negative-QTOFsplash10-00r2-1900000000-b026318f740c17bcf86b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030119
KNApSAcK IDNot Available
Chemspider ID23107136
KEGG Compound IDC19731
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID53167
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available