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Showing metabocard for Geranyl Phosphate (HMDB0062745)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:59:02 UTC
Update Date2022-03-07 03:17:59 UTC
HMDB IDHMDB0062745
Secondary Accession Numbers
  • HMDB62745
Metabolite Identification
Common NameGeranyl Phosphate
DescriptionGeranyl Phosphate, also known as Geranyl monophosphoric acid, is classified as a member of the Isoprenoid phosphates. Isoprenoid phosphates are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit
Structure
Data?1563866355
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062745 (Geranyl Phosphate)

 
  Mrv1533006081517292D          
 
 15 14  0  0  0  0            999 V2000
   12.2103   -9.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247   -9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6393   -9.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3537   -9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0682   -9.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7827   -9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4972   -9.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2116   -9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4624   -9.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247   -8.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7827   -8.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2875   -9.9002    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.1125   -9.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2875   -9.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2875  -10.7251    0.0000 O   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  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  5   5   6   7   8  11
M  SDI   1  4   14.8503  -10.2715   14.8503   -9.0752
M  SDI   1  4   17.4904   -8.9927   17.4904  -10.2302
M  SBL   1  2   4   8
M  SMT   1 n
M  END
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3D MOL for HMDB0062745 (Geranyl Phosphate)

HMDB0062745
     RDKit          3D
Geranyl Phosphate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9655   -0.2568   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    0.1022    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    0.1699    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.3531    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    0.3845    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    0.1998   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    0.2041   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    0.0319   -2.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    0.3526    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    0.3653   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -0.7011    0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -0.7843    0.4827 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.4376   -1.5500   -0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683   -1.6319    1.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359    0.7637    0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533   -0.2113   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    0.3684   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.3405   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488   -0.8383    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231    0.4302    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7473    0.8935    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    0.6008    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    1.3047    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.4501    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    1.1257   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -0.7163   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.0244   -2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.5166   -2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -0.5874   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    0.4804    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    0.2824   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    1.2802    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   -2.3098    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852    1.1766    1.2949 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  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 14 33  1  0
 15 34  1  0
M  END
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3D SDF for HMDB0062745 (Geranyl Phosphate)

 
  Mrv1533006081517292D          
 
 15 14  0  0  0  0            999 V2000
   12.2103   -9.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247   -9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6393   -9.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3537   -9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0682   -9.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7827   -9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4972   -9.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2116   -9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4624   -9.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247   -8.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7827   -8.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2875   -9.9002    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.1125   -9.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2875   -9.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2875  -10.7251    0.0000 O   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  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  5   5   6   7   8  11
M  SDI   1  4   14.8503  -10.2715   14.8503   -9.0752
M  SDI   1  4   17.4904   -8.9927   17.4904  -10.2302
M  SBL   1  2   4   8
M  SMT   1 n
M  END
> <DATABASE_ID>
HMDB0062745

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b10-7+

> <INCHI_KEY>
FFOWJDCTFSWUMJ-JXMROGBWSA-N

> <FORMULA>
(C5H8)nC5H11O4P

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.61

> <ALOGPS_LOGS>
-2.38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.75e-01 g/l

$$$$
Download

3D-SDF for HMDB0062745 (Geranyl Phosphate)

HMDB0062745
     RDKit          3D
Geranyl Phosphate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.9655   -0.2568   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    0.1022    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    0.1699    1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.3531    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    0.3845    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    0.1998   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    0.2041   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    0.0319   -2.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    0.3526    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    0.3653   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -0.7011    0.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -0.7843    0.4827 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.4376   -1.5500   -0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683   -1.6319    1.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359    0.7637    0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533   -0.2113   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    0.3684   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -1.3405   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488   -0.8383    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231    0.4302    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7473    0.8935    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    0.6008    2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    1.3047    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.4501    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    1.1257   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -0.7163   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.0244   -2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.5166   -2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -0.5874   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    0.4804    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    0.2824   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    1.2802    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   -2.3098    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852    1.1766    1.2949 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  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 14 33  1  0
 15 34  1  0
M  END
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PDB for HMDB0062745 (Geranyl Phosphate)

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      22.793 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.126 -17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.460 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.794 -17.710   0.000  0.00  0.00           C+0
HETATM    5  C     n     1      28.127 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C     n     1      29.461 -17.710   0.000  0.00  0.00           C+0
HETATM    7  C     n     1      30.795 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C     n     1      32.128 -17.710   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      34.463 -18.480   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      24.126 -16.171   0.000  0.00  0.00           C+0
HETATM   11  C     n     1      29.461 -16.171   0.000  0.00  0.00           C+0
HETATM   12  P   UNK     0      36.003 -18.480   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      37.543 -18.480   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      36.003 -16.941   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      36.003 -20.020   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10    2                                                            
CONECT   11    6                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0062745 (Geranyl Phosphate)

COMPND    HMDB0062745
HETATM    1  C1  UNL     1      -3.965  -0.257  -0.742  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.783   0.102   0.682  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.111   0.170   1.456  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.695   0.353   1.331  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.285   0.385   0.947  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.010   0.200  -0.492  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.473   0.204  -0.786  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.888   0.032  -2.184  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.387   0.353   0.137  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.831   0.365  -0.086  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.379  -0.701   0.665  1.00  0.00           O  
HETATM   12  P1  UNL     1       5.046  -0.784   0.483  1.00  0.00           P  
HETATM   13  O2  UNL     1       5.438  -1.550  -0.771  1.00  0.00           O  
HETATM   14  O3  UNL     1       5.668  -1.632   1.805  1.00  0.00           O  
HETATM   15  O4  UNL     1       5.736   0.764   0.413  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.053  -0.211  -1.033  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.459   0.368  -1.469  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.644  -1.340  -0.823  1.00  0.00           H  
HETATM   19  H4  UNL     1      -5.549  -0.838   1.314  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.923   0.430   2.508  1.00  0.00           H  
HETATM   21  H6  UNL     1      -5.747   0.893   0.920  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.866   0.601   2.427  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.784   1.305   1.354  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.766  -0.450   1.526  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.363   1.126  -1.049  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.387  -0.716  -0.943  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.978   1.024  -2.677  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.087  -0.517  -2.722  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.798  -0.587  -2.319  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.063   0.480   1.186  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.175   0.282  -1.106  1.00  0.00           H  
HETATM   32  H17 UNL     1       3.330   1.280   0.345  1.00  0.00           H  
HETATM   33  H18 UNL     1       6.331  -2.310   1.519  1.00  0.00           H  
HETATM   34  H19 UNL     1       5.785   1.177   1.295  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    4
CONECT    3   19   20   21
CONECT    4    5   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    9    9
CONECT    8   27   28   29
CONECT    9   10   30
CONECT   10   11   31   32
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   33
CONECT   15   34
END
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SMILES for HMDB0062745 (Geranyl Phosphate)

CC(C)=CCC\C(C)=C\COP(O)(O)=O
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INCHI for HMDB0062745 (Geranyl Phosphate)

InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b10-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Geranyl monophosphateChEBI
Geranyl monophosphoric acidGenerator
Geranyl phosphoric acidGenerator
Chemical Formula(C5H8)nC5H11O4P
Average Molecular WeightNot Available
Monoisotopic Molecular WeightNot Available
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\COP(O)(O)=O
InChI Identifier
InChI=1S/C10H19O4P/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H2,11,12,13)/b10-7+
InChI KeyFFOWJDCTFSWUMJ-JXMROGBWSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassIsoprenoid phosphates
Direct ParentIsoprenoid phosphates
Alternative Parents
Substituents
  • 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 FrameworkAliphatic acyclic 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 Solubility0.98 g/lALOGPS
LogP1.61ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.61ALOGPS
logS-2.4ALOGPS
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.12930932474
DeepCCS[M-H]-140.36130932474
DeepCCS[M-2H]-177.52430932474
DeepCCS[M+Na]+153.15430932474
AllCCS[M+H]+155.932859911
AllCCS[M+H-H2O]+152.432859911
AllCCS[M+NH4]+159.232859911
AllCCS[M+Na]+160.232859911
AllCCS[M-H]-153.032859911
AllCCS[M+Na-2H]-154.132859911
AllCCS[M+HCOO]-155.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.31 minutes32390414
Predicted by Siyang on May 30, 202210.1512 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1439.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid228.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid112.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid159.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid57.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid331.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid385.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)185.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid736.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid356.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid559.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid251.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid246.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate495.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA258.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water58.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Geranyl Phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kb-9300000000-d4fad182388e155d0a552017-09-20Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl Phosphate 10V, Positive-QTOFsplash10-000i-2950000000-e1fcd3ef833e6274f2842017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl Phosphate 20V, Positive-QTOFsplash10-000i-9600000000-c1d9d40b299406ffc8942017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl Phosphate 40V, Positive-QTOFsplash10-0ldi-9000000000-2478a52e4d92647450152017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl Phosphate 10V, Negative-QTOFsplash10-003r-8090000000-0eae14a02e364b8cda532017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl Phosphate 20V, Negative-QTOFsplash10-004i-9100000000-5075b24ed0f93c0125812017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl Phosphate 40V, Negative-QTOFsplash10-004i-9000000000-730f754e612aebbf86812017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl Phosphate 10V, Negative-QTOFsplash10-003r-5090000000-aa2435958b22f0b6cdb62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl Phosphate 20V, Negative-QTOFsplash10-004i-9000000000-6dcc0f070b1a540b93492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl Phosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl Phosphate 10V, Positive-QTOFsplash10-0019-9820000000-3065803f33b4583c71952021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl Phosphate 20V, Positive-QTOFsplash10-001i-9300000000-d71ded6c8caa0576787f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl Phosphate 40V, Positive-QTOFsplash10-069u-9000000000-4392d06d1001badf84ae2021-09-25Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01048
BioCyc IDCPD-13243
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5280394
PDB IDNot Available
ChEBI ID90159
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.