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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:49:26 UTC

Update Date

2021-09-26 23:03:28 UTC

HMDB ID

HMDB0251465

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester

Description

farnesyl diphosphate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on farnesyl diphosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphosphoric acid,p-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester 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

HMDB0251465
     RDKit          3D
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester
 52 51  0  0  0  0  0  0  0  0999 V2000
   -7.5901    0.2041    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0904    0.0682    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.5857    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    0.5240   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856    0.7257   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -0.1434   -1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -0.8025   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -1.7443    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.5340   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.9936   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    0.0334   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    0.8146   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.5882    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    0.7888    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    0.0799   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -0.7502    0.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -0.4529    1.6734 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.3232   -1.6955    2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    0.1369    3.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    0.7352    1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -0.0019    0.2502 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.1112   -0.2278    1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -1.5238   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383    0.9058   -1.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1887    0.0251    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7255    1.2551    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8795   -0.5020    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.5661    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -1.5794    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911    0.0611    2.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966    0.9868   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    1.5647   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    1.4113   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -0.9983   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.3828   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -2.6100   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -2.1726    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -1.2850    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    0.1859   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -1.2508   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -1.9456   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.5507   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.7426   -2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    1.2586    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    1.4160    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    2.6917    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    1.3765    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    0.8336   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -0.3928   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    1.1020    3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659   -2.1312   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7978    0.5515   -1.9263 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  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 19 50  1  0
 23 51  1  0
 24 52  1  0
M  END


  Mrv1533005021512052D          

 24 23  0  0  0  0            999 V2000
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.1875    2.1434    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
 11 12  1  4  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
  6 23  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251465

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)

> <INCHI_KEY>
VWFJDQUYCIWHTN-UHFFFAOYSA-N

> <FORMULA>
C15H28O7P2

> <MOLECULAR_WEIGHT>
382.33

> <EXACT_MASS>
382.131027238

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.860191852445155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({hydroxy[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.6167330606666663

> <ALOGPS_LOGS>
-3.68

> <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>
96.73049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
farnesyl diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251465
     RDKit          3D
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester
 52 51  0  0  0  0  0  0  0  0999 V2000
   -7.5901    0.2041    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0904    0.0682    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.5857    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    0.5240   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856    0.7257   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -0.1434   -1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -0.8025   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -1.7443    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.5340   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.9936   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    0.0334   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    0.8146   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.5882    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    0.7888    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    0.0799   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -0.7502    0.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -0.4529    1.6734 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.3232   -1.6955    2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    0.1369    3.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    0.7352    1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -0.0019    0.2502 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.1112   -0.2278    1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -1.5238   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383    0.9058   -1.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1887    0.0251    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7255    1.2551    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8795   -0.5020    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.5661    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -1.5794    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911    0.0611    2.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966    0.9868   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    1.5647   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    1.4113   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -0.9983   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.3828   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -2.6100   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -2.1726    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -1.2850    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    0.1859   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -1.2508   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -1.9456   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.5507   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.7426   -2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    1.2586    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    1.4160    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    2.6917    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    1.3765    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    0.8336   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -0.3928   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    1.1020    3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659   -2.1312   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7978    0.5515   -1.9263 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  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 19 50  1  0
 23 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 02-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-MAY-15         0                                  
HETATM    1  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -0.770  -4.001   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.564  -4.771   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.540  -5.335   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -0.770  -6.668   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       0.000  -8.002   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.104  -7.438   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.564  -5.898   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   10                                                            
CONECT   23    6                                                            
CONECT   24    2                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0251465
HETATM    1  C1  UNL     1      -7.590   0.204   1.049  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.090   0.068   0.740  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.330  -0.586   1.833  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.608   0.524  -0.339  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.486   0.726  -1.184  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.470  -0.143  -1.687  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.334  -0.802  -1.072  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.326  -1.744   0.052  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.157  -0.534  -1.675  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.144  -0.994  -1.362  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.265   0.033  -1.477  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.570   0.815  -0.268  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.600   1.588   0.517  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.794   0.789   0.187  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.035   0.080  -0.332  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.277  -0.750   0.740  1.00  0.00           O  
HETATM   17  P1  UNL     1       5.589  -0.453   1.673  1.00  0.00           P  
HETATM   18  O2  UNL     1       6.323  -1.696   2.061  1.00  0.00           O  
HETATM   19  O3  UNL     1       4.938   0.137   3.200  1.00  0.00           O  
HETATM   20  O4  UNL     1       6.639   0.735   1.119  1.00  0.00           O  
HETATM   21  P2  UNL     1       7.895  -0.002   0.250  1.00  0.00           P  
HETATM   22  O5  UNL     1       9.111  -0.228   1.097  1.00  0.00           O  
HETATM   23  O6  UNL     1       7.324  -1.524  -0.276  1.00  0.00           O  
HETATM   24  O7  UNL     1       8.238   0.906  -1.102  1.00  0.00           O  
HETATM   25  H1  UNL     1      -8.189   0.025   0.140  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.726   1.255   1.416  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.880  -0.502   1.850  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.276  -0.566   1.695  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.785  -1.579   2.111  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.491   0.061   2.777  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.597   0.987  -0.931  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.863   1.565  -0.583  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.829   1.411  -2.091  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.056  -0.998  -2.308  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.051   0.383  -2.655  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.640  -2.610  -0.207  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.307  -2.173   0.298  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.912  -1.285   0.957  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.244   0.186  -2.561  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.201  -1.251  -0.210  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.394  -1.946  -1.804  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.138  -0.551  -1.849  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.071   0.743  -2.347  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.428   1.259   0.512  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.923   1.416   1.609  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.762   2.692   0.414  1.00  0.00           H  
HETATM   47  H23 UNL     1       3.080   1.377   1.099  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.852   0.834  -0.444  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.952  -0.393  -1.295  1.00  0.00           H  
HETATM   50  H26 UNL     1       4.686   1.102   3.042  1.00  0.00           H  
HETATM   51  H27 UNL     1       8.066  -2.131  -0.450  1.00  0.00           H  
HETATM   52  H28 UNL     1       7.798   0.551  -1.926  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    4
CONECT    3   28   29   30
CONECT    4    5   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    9    9
CONECT    8   36   37   38
CONECT    9   10   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   14   14
CONECT   13   44   45   46
CONECT   14   15   47
CONECT   15   16   48   49
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   50
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   51
CONECT   24   52
END

HMDB0251465
     RDKit          3D
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester
 52 51  0  0  0  0  0  0  0  0999 V2000
   -7.5901    0.2041    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0904    0.0682    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298   -0.5857    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    0.5240   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856    0.7257   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -0.1434   -1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -0.8025   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -1.7443    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -0.5340   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.9936   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    0.0334   -1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    0.8146   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    1.5882    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    0.7888    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    0.0799   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -0.7502    0.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -0.4529    1.6734 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.3232   -1.6955    2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    0.1369    3.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    0.7352    1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -0.0019    0.2502 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.1112   -0.2278    1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -1.5238   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383    0.9058   -1.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1887    0.0251    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7255    1.2551    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8795   -0.5020    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -0.5661    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -1.5794    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911    0.0611    2.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966    0.9868   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    1.5647   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    1.4113   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -0.9983   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.3828   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -2.6100   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -2.1726    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -1.2850    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    0.1859   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -1.2508   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -1.9456   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.5507   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.7426   -2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    1.2586    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    1.4160    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    2.6917    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    1.3765    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    0.8336   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -0.3928   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    1.1020    3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659   -2.1312   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7978    0.5515   -1.9263 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  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 19 50  1  0
 23 51  1  0
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Farnesyl diphosphoric acid	Generator
Diphosphate,p-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester	Generator
Diphosphate,p-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester	Generator

Chemical Formula

C₁₅H₂₈O₇P₂

Average Molecular Weight

382.33

Monoisotopic Molecular Weight

382.131027238

IUPAC Name

({hydroxy[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]phosphoryl}oxy)phosphonic acid

Traditional Name

farnesyl diphosphate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)

InChI Key

VWFJDQUYCIWHTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Organic pyrophosphate
Isoprenoid phosphate
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

polyprenol diphosphate (CHEBI:50277 )
farnesyl phosphate (CHEBI:50277 )

Ontology

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	2.4	ALOGPS
logP	3.62	ChemAxon
logS	-3.7	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	11	ChemAxon
Refractivity	96.73 m³·mol⁻¹	ChemAxon
Polarizability	37.86 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]+	172.003	30932474
DeepCCS	[M-H]-	168.551	30932474
DeepCCS	[M-2H]-	203.295	30932474
DeepCCS	[M+Na]+	179.75	30932474
AllCCS	[M+H]+	195.6	32859911
AllCCS	[M+H-H2O]+	193.0	32859911
AllCCS	[M+NH4]+	197.9	32859911
AllCCS	[M+Na]+	198.6	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	189.1	32859911
AllCCS	[M+HCOO]-	190.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester	CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O	4064.9	Standard polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester	CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O	2391.2	Standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester	CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O	2820.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,1TMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2733.9	Semi standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,1TMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O	2329.2	Standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,1TMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3598.0	Standard polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,1TMS,isomer #2	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C	2724.8	Semi standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,1TMS,isomer #2	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C	2332.2	Standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,1TMS,isomer #2	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3630.0	Standard polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,2TMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	2738.4	Semi standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,2TMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	2395.4	Standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,2TMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3235.9	Standard polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,2TMS,isomer #2	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2739.1	Semi standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,2TMS,isomer #2	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2379.3	Standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,2TMS,isomer #2	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3235.6	Standard polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,3TMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2746.2	Semi standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,3TMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2465.7	Standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,3TMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2863.8	Standard polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,1TBDMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	2952.4	Semi standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,1TBDMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	2486.4	Standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,1TBDMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3719.4	Standard polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,1TBDMS,isomer #2	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2941.7	Semi standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,1TBDMS,isomer #2	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2506.6	Standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,1TBDMS,isomer #2	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3747.7	Standard polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,2TBDMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3128.2	Semi standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,2TBDMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	2709.6	Standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,2TBDMS,isomer #1	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3378.4	Standard polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,2TBDMS,isomer #2	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3138.3	Semi standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,2TBDMS,isomer #2	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2671.2	Standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,2TBDMS,isomer #2	CC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3398.4	Standard polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,3TBDMS,isomer #1	CC(C)=CCCC(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	3299.3	Semi standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,3TBDMS,isomer #1	CC(C)=CCCC(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	2890.4	Standard non polar	33892256
Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester,3TBDMS,isomer #1	CC(C)=CCCC(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	3094.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-7943000000-82ceb276632ee602c757	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester 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 - Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester 10V, Positive-QTOF	splash10-001i-0019000000-02fd54ec39fb94dfea28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester 20V, Positive-QTOF	splash10-114i-0394000000-89ab3170c9695823fb2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester 40V, Positive-QTOF	splash10-05rs-6900000000-7b5163a81d3cbdf1feb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester 10V, Negative-QTOF	splash10-001i-0009000000-ea5bda9906940e9694b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester 20V, Negative-QTOF	splash10-001i-2409000000-4b044bb59695723b85bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester 40V, Negative-QTOF	splash10-056r-9600000000-a090357e0efeb6192936	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

C00000907

Chemspider ID

686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Farnesyl pyrophosphate

METLIN ID

Not Available

PubChem Compound

706

PDB ID

Not Available

ChEBI ID

50277

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 Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester (HMDB0251465)

MOL for HMDB0251465 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

3D MOL for HMDB0251465 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

3D SDF for HMDB0251465 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

3D-SDF for HMDB0251465 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

PDB for HMDB0251465 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

3D PDB for HMDB0251465 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

SMILES for HMDB0251465 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

INCHI for HMDB0251465 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

Structure for HMDB0251465 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

3D Structure for HMDB0251465 (Diphosphoric acid,P-(3,7,11-trimethyl-2,6,10-dodecatrienyl) ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra