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Showing metabocard for Photocitral A (HMDB0038290)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:34:28 UTC
Update Date2022-03-07 02:55:42 UTC
HMDB IDHMDB0038290
Secondary Accession Numbers
  • HMDB38290
Metabolite Identification
Common NamePhotocitral A
DescriptionPhotocitral A belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on Photocitral A.
Structure
Data?1563863173
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038290 (Photocitral A)


  Mrv0541 05061310212D          

 11 11  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
Download

3D MOL for HMDB0038290 (Photocitral A)

HMDB0038290
     RDKit          3D
Photocitral A
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.3324    0.0026   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.0940   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    0.6349    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -0.3453   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.2933    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -1.2368    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.0160    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.2800   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.7582    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    1.7187   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    2.8680   -0.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    0.3123   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -0.3868   -2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -0.1414    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4764    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    1.0722    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.8521   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -2.3006    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.8233    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -2.1287    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -1.2559    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    0.6173    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.3417   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631    0.3292   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.2666   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    1.2828    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    1.4701   -1.9661 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
  9 10  1  0
 10 11  2  0
  9  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
M  END
Download

3D SDF for HMDB0038290 (Photocitral A)


  Mrv0541 05061310212D          

 11 11  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038290

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(C1C=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,8-10H,1,4-5H2,2-3H3

> <INCHI_KEY>
JCDLXWAYWSJVTP-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.08986573390046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(prop-1-en-2-yl)cyclopentane-1-carbaldehyde

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.2449517290000003

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.567244502991688

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040026466066432

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.3438

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(prop-1-en-2-yl)cyclopentane-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038290 (Photocitral A)

HMDB0038290
     RDKit          3D
Photocitral A
 27 27  0  0  0  0  0  0  0  0999 V2000
    2.3324    0.0026   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.0940   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    0.6349    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -0.3453   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.2933    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -1.2368    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503    0.0160    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.2800   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.7582    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    1.7187   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    2.8680   -0.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    0.3123   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -0.3868   -2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -0.1414    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4764    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    1.0722    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.8521   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -2.3006    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.8233    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -2.1287    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -1.2559    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    0.6173    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713   -1.3417   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631    0.3292   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.2666   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    1.2828    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    1.4701   -1.9661 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
  9 10  1  0
 10 11  2  0
  9  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
M  END
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PDB for HMDB0038290 (Photocitral A)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6   10   11                                                       
CONECT    7    1    2    9                                                  
CONECT    8    3    4   10                                                  
CONECT    9    5    7   10                                                  
CONECT   10    6    8    9                                                  
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0038290 (Photocitral A)

COMPND    HMDB0038290
HETATM    1  C1  UNL     1       2.332   0.003  -1.811  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.801   0.094  -0.612  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.625   0.635   0.500  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.379  -0.345  -0.377  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.393  -1.293   0.829  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.038  -1.237   1.296  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.650   0.016   0.736  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.748  -0.280  -0.258  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.491   0.758   0.122  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.902   1.719  -0.914  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.168   2.868  -0.601  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.344   0.312  -1.987  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.747  -0.387  -2.623  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.907  -0.141   1.243  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.054   1.476   0.954  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.569   1.072   0.119  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.028  -0.852  -1.257  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.725  -2.301   0.540  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.014  -0.823   1.617  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.588  -2.129   0.920  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.079  -1.256   2.413  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.075   0.617   1.565  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.071  -1.342  -0.046  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.663   0.329  -0.055  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.426  -0.267  -1.297  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.027   1.283   0.950  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.989   1.470  -1.966  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5    9   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   26
CONECT   10   11   11   27
END
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SMILES for HMDB0038290 (Photocitral A)

CC1CCC(C1C=O)C(C)=C
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INCHI for HMDB0038290 (Photocitral A)

InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,8-10H,1,4-5H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Isopropenyl-5-methylcyclopentanecarbaldehydeHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name2-methyl-5-(prop-1-en-2-yl)cyclopentane-1-carbaldehyde
Traditional Name2-methyl-5-(prop-1-en-2-yl)cyclopentane-1-carbaldehyde
CAS Registry Number59121-31-2
SMILES
CC1CCC(C1C=O)C(C)=C
InChI Identifier
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,8-10H,1,4-5H2,2-3H3
InChI KeyJCDLXWAYWSJVTP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMonocyclic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
Water Solubility0.28 g/LALOGPS
logP2.18ALOGPS
logP2.24ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)17.57ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.34 m³·mol⁻¹ChemAxon
Polarizability18.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.02531661259
DarkChem[M-H]-129.25231661259
DeepCCS[M+H]+138.18230932474
DeepCCS[M-H]-134.4930932474
DeepCCS[M-2H]-172.02130932474
DeepCCS[M+Na]+147.33330932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+128.432859911
AllCCS[M+NH4]+136.832859911
AllCCS[M+Na]+138.032859911
AllCCS[M-H]-135.832859911
AllCCS[M+Na-2H]-137.332859911
AllCCS[M+HCOO]-139.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Photocitral ACC1CCC(C1C=O)C(C)=C1477.3Standard polar33892256
Photocitral ACC1CCC(C1C=O)C(C)=C1095.7Standard non polar33892256
Photocitral ACC1CCC(C1C=O)C(C)=C1151.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Photocitral A,1TMS,isomer #1C=C(C)C1CCC(C)C1=CO[Si](C)(C)C1300.7Semi standard non polar33892256
Photocitral A,1TMS,isomer #1C=C(C)C1CCC(C)C1=CO[Si](C)(C)C1241.3Standard non polar33892256
Photocitral A,1TBDMS,isomer #1C=C(C)C1CCC(C)C1=CO[Si](C)(C)C(C)(C)C1522.0Semi standard non polar33892256
Photocitral A,1TBDMS,isomer #1C=C(C)C1CCC(C)C1=CO[Si](C)(C)C(C)(C)C1452.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Photocitral A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4u-9600000000-b7cd675beb304480f0d12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Photocitral A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Photocitral A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photocitral A 10V, Positive-QTOFsplash10-0udi-0900000000-4336fc0331c9060a0dec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photocitral A 20V, Positive-QTOFsplash10-0udi-7900000000-d63f3245088196f8eb8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photocitral A 40V, Positive-QTOFsplash10-0pvi-9100000000-d6cfddc9af302f3bfb9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photocitral A 10V, Negative-QTOFsplash10-0udi-0900000000-43062ac9387c657118762016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photocitral A 20V, Negative-QTOFsplash10-0udi-0900000000-b0a9a4a8bf4ef824051c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photocitral A 40V, Negative-QTOFsplash10-000f-9700000000-2bcabfaab2779cc79b742016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photocitral A 10V, Positive-QTOFsplash10-001i-9100000000-de873258d06b48073dfd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photocitral A 20V, Positive-QTOFsplash10-053r-9300000000-b093852db8785c21846b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photocitral A 40V, Positive-QTOFsplash10-00nf-9000000000-88a85d6f0bc7bb52bb692021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photocitral A 10V, Negative-QTOFsplash10-0udi-0900000000-aca2d062c1eed860ed032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photocitral A 20V, Negative-QTOFsplash10-00di-0900000000-af430dd1ddf124dd4e572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Photocitral A 40V, Negative-QTOFsplash10-0600-1900000000-3be29281e6eb93c836c42021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB017619
KNApSAcK IDC00053677
Chemspider ID92751
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102684
PDB IDNot Available
ChEBI ID171976
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.