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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:55:02 UTC

Update Date

2021-09-26 22:56:14 UTC

HMDB ID

HMDB0246897

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bis-(4-methylumbelliferyl)phosphate

Description

Bis-(4-methylumbelliferyl)phosphate, also known as mupmu, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review a small amount of articles have been published on Bis-(4-methylumbelliferyl)phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis-(4-methylumbelliferyl)phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis-(4-methylumbelliferyl)phosphate 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

  Mrv1652309112101552D          

 29 32  0  0  0  0            999 V2000
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 20 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END

HMDB0246897
     RDKit          3D
Bis-(4-methylumbelliferyl)phosphate
 44 47  0  0  0  0  0  0  0  0999 V2000
   -7.2753    0.7762    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -0.2505   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101   -1.0824   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945   -2.0035   -1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236   -2.7628   -2.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -2.1314   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -1.3630   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -1.5117    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -0.6973    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.8177    1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    0.1082    1.1042 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4142    0.8502   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    1.2813    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.9557    0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -0.5910    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -1.5577    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -1.1897   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    0.1486   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    0.5139   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.4792   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692    1.8634   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    2.7708   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619    4.0045   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    2.4169   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    1.1457    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    0.7276    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    0.2395    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.4106    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900   -0.4085    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3636    0.5993    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2840    0.6177   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    1.8144   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -0.9564   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -2.2735   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.6720    2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.5956    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973   -1.9428   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -1.3201   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -0.7979   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4440    0.0248   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875    2.2013   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    1.4703    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    0.8766    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127    1.1546    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
  9 27  2  0
 27 28  1  0
 28 29  2  0
 29  2  1  0
 29  7  1  0
 26 15  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  8 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 26 42  1  0
 27 43  1  0
 28 44  1  0
M  END

  Mrv1652309112101552D          

 29 32  0  0  0  0            999 V2000
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 20 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246897

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(OP(O)(=O)OC1=CC3=C(C=C1)C(C)=CC(=O)O3)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H15O8P/c1-11-7-19(21)25-17-9-13(3-5-15(11)17)27-29(23,24)28-14-4-6-16-12(2)8-20(22)26-18(16)10-14/h3-10H,1-2H3,(H,23,24)

> <INCHI_KEY>
FEGSOIMPQDYXJD-UHFFFAOYSA-N

> <FORMULA>
C20H15O8P

> <MOLECULAR_WEIGHT>
414.306

> <EXACT_MASS>
414.050454441

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.546679066308265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]phosphinic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.270751328666666

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.858392485664413

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6498733649056305

> <JCHEM_POLAR_SURFACE_AREA>
108.36

> <JCHEM_REFRACTIVITY>
102.7169

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[(4-methyl-2-oxochromen-7-yl)oxy]phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246897
     RDKit          3D
Bis-(4-methylumbelliferyl)phosphate
 44 47  0  0  0  0  0  0  0  0999 V2000
   -7.2753    0.7762    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -0.2505   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101   -1.0824   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945   -2.0035   -1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236   -2.7628   -2.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -2.1314   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -1.3630   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -1.5117    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -0.6973    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.8177    1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    0.1082    1.1042 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4142    0.8502   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    1.2813    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.9557    0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -0.5910    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -1.5577    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -1.1897   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    0.1486   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    0.5139   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.4792   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692    1.8634   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    2.7708   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619    4.0045   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    2.4169   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    1.1457    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    0.7276    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    0.2395    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.4106    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900   -0.4085    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3636    0.5993    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2840    0.6177   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    1.8144   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -0.9564   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -2.2735   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.6720    2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.5956    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973   -1.9428   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -1.3201   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -0.7979   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4440    0.0248   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875    2.2013   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    1.4703    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    0.8766    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127    1.1546    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
  9 27  2  0
 27 28  1  0
 28 29  2  0
 29  2  1  0
 29  7  1  0
 26 15  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  8 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 26 42  1  0
 27 43  1  0
 28 44  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.336  -8.470   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -8.002  -6.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -4.001  -2.310   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -4.771  -3.644   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.231  -0.976   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20                                                       
CONECT   29   24                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0246897
HETATM    1  C1  UNL     1      -7.275   0.776   0.003  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.364  -0.250  -0.530  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.710  -1.082  -1.572  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.794  -2.004  -1.995  1.00  0.00           C  
HETATM    5  O1  UNL     1      -6.124  -2.763  -2.953  1.00  0.00           O  
HETATM    6  O2  UNL     1      -4.604  -2.131  -1.455  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.219  -1.363  -0.455  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.947  -1.512   0.109  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.570  -0.697   1.151  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.320  -0.818   1.732  1.00  0.00           O  
HETATM   11  P1  UNL     1      -0.007   0.108   1.104  1.00  0.00           P  
HETATM   12  O4  UNL     1      -0.414   0.850  -0.151  1.00  0.00           O  
HETATM   13  O5  UNL     1       0.481   1.281   2.228  1.00  0.00           O  
HETATM   14  O6  UNL     1       1.247  -0.956   0.712  1.00  0.00           O  
HETATM   15  C8  UNL     1       2.521  -0.591   0.379  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.457  -1.558   0.078  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.764  -1.190  -0.264  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.098   0.149  -0.294  1.00  0.00           C  
HETATM   19  C12 UNL     1       6.386   0.514  -0.631  1.00  0.00           C  
HETATM   20  C13 UNL     1       7.444  -0.479  -0.967  1.00  0.00           C  
HETATM   21  C14 UNL     1       6.669   1.863  -0.647  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.685   2.771  -0.335  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.962   4.005  -0.355  1.00  0.00           O  
HETATM   24  O8  UNL     1       4.471   2.417  -0.019  1.00  0.00           O  
HETATM   25  C16 UNL     1       4.171   1.146   0.005  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.879   0.728   0.341  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.453   0.239   1.608  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.719   0.411   1.070  1.00  0.00           C  
HETATM   29  C20 UNL     1      -5.090  -0.409   0.026  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.364   0.599   1.104  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.284   0.618  -0.457  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.928   1.814  -0.220  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.697  -0.956  -1.999  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.290  -2.273  -0.297  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.268   1.672   2.710  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.200  -2.596   0.101  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.497  -1.943  -0.500  1.00  0.00           H  
HETATM   38  H9  UNL     1       7.431  -1.320  -0.252  1.00  0.00           H  
HETATM   39  H10 UNL     1       7.387  -0.798  -2.028  1.00  0.00           H  
HETATM   40  H11 UNL     1       8.444   0.025  -0.831  1.00  0.00           H  
HETATM   41  H12 UNL     1       7.687   2.201  -0.911  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.132   1.470   0.580  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.159   0.877   2.422  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.413   1.155   1.437  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   29
CONECT    3    4   33
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   29
CONECT    8    9   34
CONECT    9   10   27   27
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   35
CONECT   14   15
CONECT   15   16   16   26
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   25
CONECT   19   20   21   21
CONECT   20   38   39   40
CONECT   21   22   41
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   26
CONECT   26   42
CONECT   27   28   43
CONECT   28   29   29   44
END

HMDB0246897
     RDKit          3D
Bis-(4-methylumbelliferyl)phosphate
 44 47  0  0  0  0  0  0  0  0999 V2000
   -7.2753    0.7762    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -0.2505   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101   -1.0824   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945   -2.0035   -1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1236   -2.7628   -2.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -2.1314   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -1.3630   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -1.5117    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -0.6973    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.8177    1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    0.1082    1.1042 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4142    0.8502   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    1.2813    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -0.9557    0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -0.5910    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -1.5577    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -1.1897   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    0.1486   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    0.5139   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.4792   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692    1.8634   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6849    2.7708   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619    4.0045   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    2.4169   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    1.1457    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    0.7276    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    0.2395    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    0.4106    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900   -0.4085    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3636    0.5993    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2840    0.6177   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    1.8144   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -0.9564   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -2.2735   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.6720    2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -2.5956    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973   -1.9428   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315   -1.3201   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868   -0.7979   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4440    0.0248   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6875    2.2013   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    1.4703    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    0.8766    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127    1.1546    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
  9 27  2  0
 27 28  1  0
 28 29  2  0
 29  2  1  0
 29  7  1  0
 26 15  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  8 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 26 42  1  0
 27 43  1  0
 28 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis-(4-methylumbelliferyl)phosphoric acid	Generator
Bis[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]phosphinate	HMDB
MUpMU	HMDB

Chemical Formula

C₂₀H₁₅O₈P

Average Molecular Weight

414.306

Monoisotopic Molecular Weight

414.050454441

IUPAC Name

bis[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]phosphinic acid

Traditional Name

bis[(4-methyl-2-oxochromen-7-yl)oxy]phosphinic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)OC2=C1C=CC(OP(O)(=O)OC1=CC3=C(C=C1)C(C)=CC(=O)O3)=C2

InChI Identifier

InChI=1S/C20H15O8P/c1-11-7-19(21)25-17-9-13(3-5-15(11)17)27-29(23,24)28-14-4-6-16-12(2)8-20(22)26-18(16)10-14/h3-10H,1-2H3,(H,23,24)

InChI Key

FEGSOIMPQDYXJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Aryl phosphodiester
Coumarin
Aryl phosphate
Benzopyran
1-benzopyran
Pyranone
Organic phosphoric acid derivative
Phosphoric acid ester
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.65	ALOGPS
logP	3.27	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	0.86	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.72 m³·mol⁻¹	ChemAxon
Polarizability	38.55 Å³	ChemAxon
Number of Rings	4	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]+	154.005	30932474
DeepCCS	[M-H]-	151.401	30932474
DeepCCS	[M-2H]-	185.855	30932474
DeepCCS	[M+Na]+	161.777	30932474
AllCCS	[M+H]+	193.8	32859911
AllCCS	[M+H-H2O]+	191.0	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	197.0	32859911
AllCCS	[M-H]-	186.5	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	184.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis-(4-methylumbelliferyl)phosphate	CC1=CC(=O)OC2=C1C=CC(OP(O)(=O)OC1=CC3=C(C=C1)C(C)=CC(=O)O3)=C2	4775.6	Standard polar	33892256
Bis-(4-methylumbelliferyl)phosphate	CC1=CC(=O)OC2=C1C=CC(OP(O)(=O)OC1=CC3=C(C=C1)C(C)=CC(=O)O3)=C2	3403.1	Standard non polar	33892256
Bis-(4-methylumbelliferyl)phosphate	CC1=CC(=O)OC2=C1C=CC(OP(O)(=O)OC1=CC3=C(C=C1)C(C)=CC(=O)O3)=C2	3909.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bis-(4-methylumbelliferyl)phosphate,1TMS,isomer #1	CC1=CC(=O)OC2=CC(OP(=O)(OC3=CC=C4C(C)=CC(=O)OC4=C3)O[Si](C)(C)C)=CC=C12	3777.8	Semi standard non polar	33892256
Bis-(4-methylumbelliferyl)phosphate,1TMS,isomer #1	CC1=CC(=O)OC2=CC(OP(=O)(OC3=CC=C4C(C)=CC(=O)OC4=C3)O[Si](C)(C)C)=CC=C12	3658.2	Standard non polar	33892256
Bis-(4-methylumbelliferyl)phosphate,1TMS,isomer #1	CC1=CC(=O)OC2=CC(OP(=O)(OC3=CC=C4C(C)=CC(=O)OC4=C3)O[Si](C)(C)C)=CC=C12	4380.3	Standard polar	33892256
Bis-(4-methylumbelliferyl)phosphate,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OP(=O)(OC3=CC=C4C(C)=CC(=O)OC4=C3)O[Si](C)(C)C(C)(C)C)=CC=C12	4013.7	Semi standard non polar	33892256
Bis-(4-methylumbelliferyl)phosphate,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OP(=O)(OC3=CC=C4C(C)=CC(=O)OC4=C3)O[Si](C)(C)C(C)(C)C)=CC=C12	3846.9	Standard non polar	33892256
Bis-(4-methylumbelliferyl)phosphate,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(OP(=O)(OC3=CC=C4C(C)=CC(=O)OC4=C3)O[Si](C)(C)C(C)(C)C)=CC=C12	4558.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bis-(4-methylumbelliferyl)phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vj-0917300000-c6edb9fe69b5ad3e9a73	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis-(4-methylumbelliferyl)phosphate 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 - Bis-(4-methylumbelliferyl)phosphate 10V, Positive-QTOF	splash10-014i-0000900000-872eeda3e43d77017c97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis-(4-methylumbelliferyl)phosphate 20V, Positive-QTOF	splash10-014j-0009500000-eacfa57eead333daec3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis-(4-methylumbelliferyl)phosphate 40V, Positive-QTOF	splash10-059b-1719000000-51169dc229c4dc25c8fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis-(4-methylumbelliferyl)phosphate 10V, Negative-QTOF	splash10-03di-0000900000-ce03c3341a0712eef234	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis-(4-methylumbelliferyl)phosphate 20V, Negative-QTOF	splash10-03di-0001900000-657f6399858cd2d9bd6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis-(4-methylumbelliferyl)phosphate 40V, Negative-QTOF	splash10-000i-0390000000-ae3f675fa52d4a158812	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

142792

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162641

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 Bis-(4-methylumbelliferyl)phosphate (HMDB0246897)

MOL for HMDB0246897 (Bis-(4-methylumbelliferyl)phosphate)

3D MOL for HMDB0246897 (Bis-(4-methylumbelliferyl)phosphate)

3D SDF for HMDB0246897 (Bis-(4-methylumbelliferyl)phosphate)

3D-SDF for HMDB0246897 (Bis-(4-methylumbelliferyl)phosphate)

PDB for HMDB0246897 (Bis-(4-methylumbelliferyl)phosphate)

3D PDB for HMDB0246897 (Bis-(4-methylumbelliferyl)phosphate)

SMILES for HMDB0246897 (Bis-(4-methylumbelliferyl)phosphate)

INCHI for HMDB0246897 (Bis-(4-methylumbelliferyl)phosphate)

Structure for HMDB0246897 (Bis-(4-methylumbelliferyl)phosphate)

3D Structure for HMDB0246897 (Bis-(4-methylumbelliferyl)phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra