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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:47:01 UTC

Update Date

2021-09-26 23:16:11 UTC

HMDB ID

HMDB0258939

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tetrofosmin

Description

Tetrofosmin belongs to the class of organic compounds known as organic phosphines and derivatives. These are organic compounds containing a phosphine derivative, with the general formula B1P(R2)R3 (R1-R3=alkyl, aryl). Based on a literature review very few articles have been published on Tetrofosmin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetrofosmin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetrofosmin 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

HMDB0258939
     RDKit          3D
Tetrofosmin
 64 63  0  0  0  0  0  0  0  0999 V2000
   -5.2008   -3.2450   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -3.2807   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -2.4775    0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113   -2.4085    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -1.8803    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.1799    0.3192 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    0.3873    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    1.6958   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    2.7253    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    3.0096    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    3.4015    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    0.0857   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    0.9427   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    0.0605    0.3122 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    1.2384    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    2.2292    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    1.5477   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    2.4858   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    3.4366    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.1002   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737   -1.7854    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -2.6730    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -2.1337   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -3.2735   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3431   -2.1838   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368   -3.9217   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -3.4951   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.9980   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -4.3479   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -3.3664    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -1.6867    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -1.8627    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -2.5308    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435    0.5077    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -0.3903   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    1.5470   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    1.8917   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    3.8986    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.2131    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614    4.1307    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    2.5561    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    3.8814    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    0.5644   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -0.8832   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    1.2147   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    1.8705   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    0.7185    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    1.7362    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    2.9929    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    2.7617   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    3.0291   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    1.9097   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    4.3116    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    3.7594   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    2.9700    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -1.8568   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.5531   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -1.0670    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -2.4083    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -1.7516   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546   -1.3486   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -3.8519   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048   -2.8551   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -3.9145   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
M  END


  Mrv1652306131722042D          

 24 23  0  0  0  0            999 V2000
    6.1875   -5.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434   -5.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230   -4.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789   -4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584   -3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143   -2.9535    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.5907   -2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111   -2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079   -2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843   -1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939   -2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1498   -1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9293   -1.6033    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.0853   -0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8648   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207    0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8003    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9562    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3325   -1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9562   -2.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7357   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3594   -2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258939

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCCP(CCOCC)CCP(CCOCC)CCOCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3

> <INCHI_KEY>
QCWJONLQSHEGEJ-UHFFFAOYSA-N

> <FORMULA>
C18H40O4P2

> <MOLECULAR_WEIGHT>
382.462

> <EXACT_MASS>
382.240183764

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.62277793995481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,9-bis(2-ethoxyethyl)-3,12-dioxa-6,9-diphosphatetradecane

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
1.14

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.297888550352626

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
115.73339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrofosmin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258939
     RDKit          3D
Tetrofosmin
 64 63  0  0  0  0  0  0  0  0999 V2000
   -5.2008   -3.2450   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -3.2807   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -2.4775    0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113   -2.4085    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -1.8803    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.1799    0.3192 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    0.3873    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    1.6958   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    2.7253    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    3.0096    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    3.4015    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    0.0857   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    0.9427   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    0.0605    0.3122 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    1.2384    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    2.2292    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    1.5477   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    2.4858   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    3.4366    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.1002   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737   -1.7854    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -2.6730    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -2.1337   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -3.2735   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3431   -2.1838   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368   -3.9217   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -3.4951   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.9980   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -4.3479   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -3.3664    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -1.6867    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -1.8627    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -2.5308    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435    0.5077    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -0.3903   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    1.5470   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    1.8917   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    3.8986    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.2131    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614    4.1307    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    2.5561    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    3.8814    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    0.5644   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -0.8832   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    1.2147   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    1.8705   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    0.7185    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    1.7362    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    2.9929    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    2.7617   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    3.0291   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    1.9097   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    4.3116    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    3.7594   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    2.9700    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -1.8568   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.5531   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -1.0670    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -2.4083    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -1.7516   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546   -1.3486   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -3.8519   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048   -2.8551   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -3.9145   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0      11.550 -11.058   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.841  -9.546   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.296  -9.042   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.587  -7.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.042  -7.026   0.000  0.00  0.00           C+0
HETATM    6  P   UNK     0      15.333  -5.513   0.000  0.00  0.00           P+0
HETATM    7  C   UNK     0      14.169  -4.505   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.714  -5.009   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.550  -4.001   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.095  -4.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.931  -3.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.789  -5.009   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.080  -3.497   0.000  0.00  0.00           C+0
HETATM   14  P   UNK     0      18.535  -2.993   0.000  0.00  0.00           P+0
HETATM   15  C   UNK     0      18.826  -1.481   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.281  -0.977   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.572   0.536   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.027   1.040   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.318   2.552   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.699  -4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.154  -3.497   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.318  -4.505   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      23.773  -4.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.938  -5.009   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0258939
HETATM    1  C1  UNL     1      -5.201  -3.245  -1.278  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.943  -3.281  -0.413  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.162  -2.478   0.677  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.111  -2.409   1.555  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.840  -1.880   0.976  1.00  0.00           C  
HETATM    6  P1  UNL     1      -1.992  -0.180   0.319  1.00  0.00           P  
HETATM    7  C5  UNL     1      -3.734   0.387   0.156  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.849   1.696  -0.585  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.178   2.725   0.021  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.607   3.010   1.304  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.044   3.402   1.386  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.067   0.086  -1.249  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.158   0.943  -0.913  1.00  0.00           C  
HETATM   14  P2  UNL     1       1.201   0.060   0.312  1.00  0.00           P  
HETATM   15  C11 UNL     1       2.027   1.238   1.469  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.814   2.229   0.642  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.755   1.548  -0.105  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.464   2.486  -0.856  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.119   3.437   0.115  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.417  -1.100  -0.482  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.174  -1.785   0.604  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.091  -2.673   0.080  1.00  0.00           O  
HETATM   23  C17 UNL     1       5.050  -2.134  -0.736  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.976  -3.274  -1.194  1.00  0.00           C  
HETATM   25  H1  UNL     1      -5.343  -2.184  -1.571  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.137  -3.922  -2.140  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.055  -3.495  -0.593  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.059  -2.998  -1.021  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.756  -4.348  -0.106  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.929  -3.366   2.096  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.416  -1.687   2.367  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.079  -1.863   1.800  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.405  -2.531   0.193  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.143   0.508   1.199  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.316  -0.390  -0.348  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.404   1.547  -1.591  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.930   1.892  -0.742  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.998   3.899   1.641  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.389   2.213   2.039  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.161   4.131   2.214  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.723   2.556   1.621  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.336   3.881   0.414  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.673   0.564  -2.039  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.718  -0.883  -1.678  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.667   1.215  -1.837  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.245   1.871  -0.421  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.690   0.718   2.159  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.235   1.736   2.065  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.245   2.993   1.305  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.147   2.762  -0.075  1.00  0.00           H  
HETATM   51  H27 UNL     1       3.795   3.029  -1.565  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.209   1.910  -1.448  1.00  0.00           H  
HETATM   53  H29 UNL     1       4.462   4.312   0.238  1.00  0.00           H  
HETATM   54  H30 UNL     1       6.082   3.759  -0.325  1.00  0.00           H  
HETATM   55  H31 UNL     1       5.296   2.970   1.101  1.00  0.00           H  
HETATM   56  H32 UNL     1       1.834  -1.857  -1.034  1.00  0.00           H  
HETATM   57  H33 UNL     1       3.118  -0.553  -1.149  1.00  0.00           H  
HETATM   58  H34 UNL     1       3.661  -1.067   1.311  1.00  0.00           H  
HETATM   59  H35 UNL     1       2.469  -2.408   1.227  1.00  0.00           H  
HETATM   60  H36 UNL     1       4.619  -1.752  -1.708  1.00  0.00           H  
HETATM   61  H37 UNL     1       5.655  -1.349  -0.271  1.00  0.00           H  
HETATM   62  H38 UNL     1       5.433  -3.852  -1.970  1.00  0.00           H  
HETATM   63  H39 UNL     1       6.905  -2.855  -1.624  1.00  0.00           H  
HETATM   64  H40 UNL     1       6.175  -3.915  -0.323  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   12
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10
CONECT   10   11   38   39
CONECT   11   40   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   20
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18
CONECT   18   19   51   52
CONECT   19   53   54   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23
CONECT   23   24   60   61
CONECT   24   62   63   64
END

HMDB0258939
     RDKit          3D
Tetrofosmin
 64 63  0  0  0  0  0  0  0  0999 V2000
   -5.2008   -3.2450   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -3.2807   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -2.4775    0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113   -2.4085    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -1.8803    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.1799    0.3192 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    0.3873    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    1.6958   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1785    2.7253    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    3.0096    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    3.4015    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    0.0857   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    0.9427   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    0.0605    0.3122 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    1.2384    1.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    2.2292    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    1.5477   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    2.4858   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    3.4366    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.1002   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737   -1.7854    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -2.6730    0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -2.1337   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -3.2735   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3431   -2.1838   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368   -3.9217   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -3.4951   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.9980   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -4.3479   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -3.3664    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -1.6867    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -1.8627    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -2.5308    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435    0.5077    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -0.3903   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    1.5470   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296    1.8917   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976    3.8986    1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    2.2131    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1614    4.1307    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    2.5561    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    3.8814    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    0.5644   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181   -0.8832   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    1.2147   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    1.8705   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    0.7185    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    1.7362    2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    2.9929    1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    2.7617   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    3.0291   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    1.9097   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    4.3116    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0823    3.7594   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    2.9700    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -1.8568   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -0.5531   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -1.0670    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -2.4083    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -1.7516   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546   -1.3486   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -3.8519   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048   -2.8551   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -3.9145   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
P53TETROFOSMIN	ChEMBL
99MTC-Tetrafosmin	MeSH
Myoview	MeSH
99MTC-Tetrofosmin	MeSH
TC-99m-Tetrofosmin	MeSH
Technetium TC-99m tetrofosmin	MeSH
Technetium-99m-tetrofosmin	MeSH
Technetium TC 99m 1,2-bis(bis(2-ethoxyethyl)phosphino)ethane	MeSH
TC-99m-PPN1011	MeSH

Chemical Formula

C₁₈H₄₀O₄P₂

Average Molecular Weight

382.462

Monoisotopic Molecular Weight

382.240183764

IUPAC Name

6,9-bis(2-ethoxyethyl)-3,12-dioxa-6,9-diphosphatetradecane

Traditional Name

tetrofosmin

CAS Registry Number

Not Available

SMILES

CCOCCP(CCOCC)CCP(CCOCC)CCOCC

InChI Identifier

InChI=1S/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3

InChI Key

QCWJONLQSHEGEJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic phosphines and derivatives. These are organic compounds containing a phosphine derivative, with the general formula B1P(R2)R3 (R1-R3=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Organic phosphines and derivatives

Sub Class

Not Available

Direct Parent

Organic phosphines and derivatives

Alternative Parents

Substituents

Phosphine
Ether
Dialkyl ether
Organic oxygen compound
Organopnictogen compound
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)

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	3.85	ALOGPS
logP	1.14	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	8.3	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	115.73 m³·mol⁻¹	ChemAxon
Polarizability	45.62 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]+	181.356	30932474
DeepCCS	[M-H]-	178.998	30932474
DeepCCS	[M-2H]-	212.522	30932474
DeepCCS	[M+Na]+	187.801	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	197.2	32859911
AllCCS	[M+NH4]+	200.6	32859911
AllCCS	[M+Na]+	201.0	32859911
AllCCS	[M-H]-	170.0	32859911
AllCCS	[M+Na-2H]-	171.5	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetrofosmin	CCOCCP(CCOCC)CCP(CCOCC)CCOCC	2409.1	Standard polar	33892256
Tetrofosmin	CCOCCP(CCOCC)CCP(CCOCC)CCOCC	2172.0	Standard non polar	33892256
Tetrofosmin	CCOCCP(CCOCC)CCP(CCOCC)CCOCC	2159.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrofosmin GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9347000000-2c38e9d9ea15fdd91702	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrofosmin 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 - Tetrofosmin 10V, Positive-QTOF	splash10-0a59-5198000000-d885b6be7604f0565e32	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrofosmin 20V, Positive-QTOF	splash10-05d3-3928000000-74d3342851b6e799b0c7	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrofosmin 40V, Positive-QTOF	splash10-0adj-9820000000-eb8f6bfad6fb22069b14	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrofosmin 10V, Negative-QTOF	splash10-001i-0009000000-5a02dd020c849b744dec	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrofosmin 20V, Negative-QTOF	splash10-001i-3119000000-2ec0f53203c42df1a787	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrofosmin 40V, Negative-QTOF	splash10-052b-9326000000-61c59504b7e2c93ee33f	2017-07-26	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

DB11180

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Technetium (99mTc) tetrofosmin

METLIN ID

Not Available

PubChem Compound

Not Available

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 Tetrofosmin (HMDB0258939)

MOL for HMDB0258939 (Tetrofosmin)

3D MOL for HMDB0258939 (Tetrofosmin)

3D SDF for HMDB0258939 (Tetrofosmin)

3D-SDF for HMDB0258939 (Tetrofosmin)

PDB for HMDB0258939 (Tetrofosmin)

3D PDB for HMDB0258939 (Tetrofosmin)

SMILES for HMDB0258939 (Tetrofosmin)

INCHI for HMDB0258939 (Tetrofosmin)

Structure for HMDB0258939 (Tetrofosmin)

3D Structure for HMDB0258939 (Tetrofosmin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra