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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:07:17 UTC

Update Date

2021-09-26 22:54:56 UTC

HMDB ID

HMDB0246082

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Geranyl pyrophosphate ammonium*200 UG/VI AL

Description

Geranyl pyrophosphate ammonium*200 UG/VI AL, also known as geranyl pyrophosphoric acid ammonium*200 ug/vi al, belongs to the class of organic compounds known as isoprenoid phosphates. These are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit. Based on a literature review very few articles have been published on Geranyl pyrophosphate ammonium*200 UG/VI AL. This compound has been identified in human blood as reported by (PMID: 31557052 ). Geranyl pyrophosphate ammonium*200 ug/vi al is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Geranyl pyrophosphate ammonium*200 UG/VI AL is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0246082
     RDKit          3D
Geranyl pyrophosphate ammonium*200 UG/VI AL
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.7934   -1.0855    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    0.4052    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.9702   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    1.1967    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    0.6338    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.9921   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    0.3984   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -1.0716   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    1.1807   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    0.7083    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.6549    0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -1.2013    0.6108 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2456   -2.1127   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -2.2098    1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    0.0284    0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    0.0085   -0.3697 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8179    1.3299   -0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -0.3254   -1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982   -1.2333   -0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   -1.5642    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -1.2970    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -1.5235   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120    1.8941   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9037    0.2309   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6839    1.2969    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    2.2568    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.0590    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.4544    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    2.0894   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.5521   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -1.5630   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -1.5215   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -1.3154    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    2.2753   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.9912   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.2634    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976   -2.0775    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    0.4858   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615   -1.0363    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 18 38  1  0
 19 39  1  0
M  END


  Mrv1652309112101072D          

 19 18  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246082

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)

> <INCHI_KEY>
GVVPGTZRZFNKDS-UHFFFAOYSA-N

> <FORMULA>
C10H20O7P2

> <MOLECULAR_WEIGHT>
314.211

> <EXACT_MASS>
314.06842698

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66302100645951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({[(3,7-dimethylocta-2,6-dien-1-yl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.9570187856666668

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
72.9279

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3,7-dimethylocta-2,6-dien-1-yl)oxy(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246082
     RDKit          3D
Geranyl pyrophosphate ammonium*200 UG/VI AL
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.7934   -1.0855    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    0.4052    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.9702   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    1.1967    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    0.6338    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.9921   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    0.3984   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -1.0716   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    1.1807   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    0.7083    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.6549    0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -1.2013    0.6108 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2456   -2.1127   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -2.2098    1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    0.0284    0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    0.0085   -0.3697 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8179    1.3299   -0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -0.3254   -1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982   -1.2333   -0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   -1.5642    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -1.2970    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -1.5235   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120    1.8941   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9037    0.2309   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6839    1.2969    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    2.2568    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.0590    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.4544    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    2.0894   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.5521   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -1.5630   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -1.5215   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -1.3154    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    2.2753   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.9912   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.2634    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976   -2.0775    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    0.4858   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615   -1.0363    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 18 38  1  0
 19 39  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -0.770  -4.001   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.564  -4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.540  -5.335   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -0.770  -6.668   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       0.000  -8.002   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.104  -7.438   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.564  -5.898   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    6                                                            
CONECT   19    2                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0246082
HETATM    1  C1  UNL     1      -4.793  -1.085   0.241  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.895   0.405   0.122  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.242   0.970  -0.121  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.863   1.197   0.223  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.515   0.634   0.466  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.562   0.992  -0.651  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.243   0.398  -0.337  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.138  -1.072  -0.203  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.806   1.181  -0.191  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.181   0.708   0.125  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.270  -0.655   0.257  1.00  0.00           O  
HETATM   12  P1  UNL     1       3.805  -1.201   0.611  1.00  0.00           P  
HETATM   13  O2  UNL     1       4.246  -2.113  -0.527  1.00  0.00           O  
HETATM   14  O3  UNL     1       3.682  -2.210   1.987  1.00  0.00           O  
HETATM   15  O4  UNL     1       4.913   0.028   0.861  1.00  0.00           O  
HETATM   16  P2  UNL     1       6.072   0.009  -0.370  1.00  0.00           P  
HETATM   17  O5  UNL     1       6.818   1.330  -0.442  1.00  0.00           O  
HETATM   18  O6  UNL     1       5.371  -0.325  -1.864  1.00  0.00           O  
HETATM   19  O7  UNL     1       7.198  -1.233  -0.042  1.00  0.00           O  
HETATM   20  H1  UNL     1      -5.772  -1.564   0.283  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.265  -1.297   1.195  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.191  -1.523  -0.590  1.00  0.00           H  
HETATM   23  H4  UNL     1      -6.112   1.894  -0.744  1.00  0.00           H  
HETATM   24  H5  UNL     1      -6.904   0.231  -0.648  1.00  0.00           H  
HETATM   25  H6  UNL     1      -6.684   1.297   0.834  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.969   2.257   0.134  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.056   1.059   1.405  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.513  -0.454   0.580  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.456   2.089  -0.770  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.983   0.552  -1.580  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.135  -1.563  -0.389  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.521  -1.522  -0.977  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.115  -1.315   0.828  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.655   2.275  -0.312  1.00  0.00           H  
HETATM   35  H16 UNL     1       2.827   0.991  -0.756  1.00  0.00           H  
HETATM   36  H17 UNL     1       2.629   1.263   0.988  1.00  0.00           H  
HETATM   37  H18 UNL     1       4.498  -2.077   2.530  1.00  0.00           H  
HETATM   38  H19 UNL     1       5.121   0.486  -2.361  1.00  0.00           H  
HETATM   39  H20 UNL     1       7.561  -1.036   0.846  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4    4
CONECT    3   23   24   25
CONECT    4    5   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8    9    9
CONECT    8   31   32   33
CONECT    9   10   34
CONECT   10   11   35   36
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   37
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   38
CONECT   19   39
END

HMDB0246082
     RDKit          3D
Geranyl pyrophosphate ammonium*200 UG/VI AL
 39 38  0  0  0  0  0  0  0  0999 V2000
   -4.7934   -1.0855    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950    0.4052    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419    0.9702   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    1.1967    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    0.6338    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.9921   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    0.3984   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -1.0716   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    1.1807   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    0.7083    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.6549    0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -1.2013    0.6108 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2456   -2.1127   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   -2.2098    1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    0.0284    0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    0.0085   -0.3697 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8179    1.3299   -0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -0.3254   -1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982   -1.2333   -0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   -1.5642    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -1.2970    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -1.5235   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120    1.8941   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9037    0.2309   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6839    1.2969    0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    2.2568    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.0590    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.4544    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    2.0894   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.5521   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -1.5630   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214   -1.5215   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -1.3154    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    2.2753   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.9912   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.2634    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976   -2.0775    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    0.4858   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615   -1.0363    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 18 38  1  0
 19 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Geranyl pyrophosphoric acid ammonium*200 ug/vi al	Generator

Chemical Formula

C₁₀H₂₀O₇P₂

Average Molecular Weight

314.211

Monoisotopic Molecular Weight

314.06842698

IUPAC Name

({[(3,7-dimethylocta-2,6-dien-1-yl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

[(3,7-dimethylocta-2,6-dien-1-yl)oxy(hydroxy)phosphoryl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O

InChI Identifier

InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)

InChI Key

GVVPGTZRZFNKDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoprenoid phosphates. These are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Isoprenoid phosphates

Direct Parent

Isoprenoid phosphates

Alternative Parents

Substituents

Organic pyrophosphate
Monoterpenoid
Isoprenoid phosphate
Acyclic monoterpenoid
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	1.63	ALOGPS
logP	1.96	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	72.93 m³·mol⁻¹	ChemAxon
Polarizability	28.66 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	153.272	30932474
DeepCCS	[M-H]-	150.863	30932474
DeepCCS	[M-2H]-	184.266	30932474
DeepCCS	[M+Na]+	160.769	30932474
AllCCS	[M+H]+	173.6	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	176.4	32859911
AllCCS	[M+Na]+	177.2	32859911
AllCCS	[M-H]-	167.0	32859911
AllCCS	[M+Na-2H]-	167.9	32859911
AllCCS	[M+HCOO]-	169.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Geranyl pyrophosphate ammonium*200 UG/VI AL,1TMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2299.9	Semi standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,1TMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2062.8	Standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,1TMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3125.1	Standard polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,1TMS,isomer #2	CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C	2283.6	Semi standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,1TMS,isomer #2	CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C	2064.8	Standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,1TMS,isomer #2	CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3162.0	Standard polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,2TMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	2320.5	Semi standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,2TMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	2116.6	Standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,2TMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	2807.6	Standard polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,2TMS,isomer #2	CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2323.7	Semi standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,2TMS,isomer #2	CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2114.0	Standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,2TMS,isomer #2	CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2815.4	Standard polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,3TMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2342.7	Semi standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,3TMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2174.2	Standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,3TMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2495.2	Standard polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,1TBDMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	2531.3	Semi standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,1TBDMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	2234.5	Standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,1TBDMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3265.1	Standard polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,1TBDMS,isomer #2	CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2516.0	Semi standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,1TBDMS,isomer #2	CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2248.2	Standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,1TBDMS,isomer #2	CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3300.4	Standard polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,2TBDMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2732.1	Semi standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,2TBDMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2447.5	Standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,2TBDMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2980.3	Standard polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,2TBDMS,isomer #2	CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2739.2	Semi standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,2TBDMS,isomer #2	CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2408.5	Standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,2TBDMS,isomer #2	CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3000.0	Standard polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,3TBDMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2924.4	Semi standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,3TBDMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2613.0	Standard non polar	33892256
Geranyl pyrophosphate ammonium*200 UG/VI AL,3TBDMS,isomer #1	CC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2757.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Geranyl pyrophosphate ammonium*200 UG/VI AL GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9740000000-b90f19b881930023f02f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geranyl pyrophosphate ammonium*200 UG/VI AL GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geranyl pyrophosphate ammonium*200 UG/VI AL GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl pyrophosphate ammonium*200 UG/VI AL 10V, Positive-QTOF	splash10-015i-5917000000-0f2e989889cff47bbdc4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl pyrophosphate ammonium*200 UG/VI AL 20V, Positive-QTOF	splash10-000i-4920000000-070e0bc04f8243c413bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl pyrophosphate ammonium*200 UG/VI AL 40V, Positive-QTOF	splash10-05o0-9400000000-4b983749e5ce0043bfd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl pyrophosphate ammonium*200 UG/VI AL 10V, Negative-QTOF	splash10-03di-0009000000-d699c8cd9f10ac26a3db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl pyrophosphate ammonium*200 UG/VI AL 20V, Negative-QTOF	splash10-06vi-5906000000-2ed3341eae476d931761	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranyl pyrophosphate ammonium*200 UG/VI AL 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

734

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Geranyl pyrophosphate ammonium*200 UG/VI AL (HMDB0246082)

MOL for HMDB0246082 (Geranyl pyrophosphate ammonium*200 UG/VI AL)

3D MOL for HMDB0246082 (Geranyl pyrophosphate ammonium*200 UG/VI AL)

3D SDF for HMDB0246082 (Geranyl pyrophosphate ammonium*200 UG/VI AL)

3D-SDF for HMDB0246082 (Geranyl pyrophosphate ammonium*200 UG/VI AL)

PDB for HMDB0246082 (Geranyl pyrophosphate ammonium*200 UG/VI AL)

3D PDB for HMDB0246082 (Geranyl pyrophosphate ammonium*200 UG/VI AL)

SMILES for HMDB0246082 (Geranyl pyrophosphate ammonium*200 UG/VI AL)

INCHI for HMDB0246082 (Geranyl pyrophosphate ammonium*200 UG/VI AL)

Structure for HMDB0246082 (Geranyl pyrophosphate ammonium*200 UG/VI AL)

3D Structure for HMDB0246082 (Geranyl pyrophosphate ammonium*200 UG/VI AL)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra