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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:56:25 UTC

Update Date

2021-09-26 22:58:51 UTC

HMDB ID

HMDB0248525

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apomine

Description

Apomine belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Based on a literature review very few articles have been published on Apomine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Apomine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Apomine 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

  Mrv1652310201623482D          

 37 37  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   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
   -2.1434    0.4125    0.0000 C   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    2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    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
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2375    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  9 10  2  0  0  0  0
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  9 14  1  0  0  0  0
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 11 20  1  0  0  0  0
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  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0248525
     RDKit          3D
Apomine
 89 89  0  0  0  0  0  0  0  0999 V2000
   -4.4171    3.6617   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    2.2115   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2005    2.2546    1.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    2.5243    2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    2.1933    3.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    4.0446    2.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    0.4170    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    1.3134   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2301    1.0316    2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4698    1.8984    3.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0
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 37 87  1  0
 37 88  1  0
 37 89  1  0
M  END

  Mrv1652310201623482D          

 37 37  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   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
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   -0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.0625    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248525

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OP(=O)(OC(C)C)C(CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)P(=O)(OC(C)C)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3

> <INCHI_KEY>
YLJOVCWVJCDPLN-UHFFFAOYSA-N

> <FORMULA>
C28H52O7P2

> <MOLECULAR_WEIGHT>
562.665

> <EXACT_MASS>
562.31882801

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.56380951991849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(propan-2-yl) {1-[bis(propan-2-yloxy)phosphoryl]-2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl}phosphonate

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
7.709088029333335

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.752964748761187

> <JCHEM_PKA_STRONGEST_BASIC>
-5.081820369039282

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
151.22650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisopropyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diisopropoxyphosphoryl)ethylphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248525
     RDKit          3D
Apomine
 89 89  0  0  0  0  0  0  0  0999 V2000
   -4.4171    3.6617   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    2.2115   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    1.4857   -2.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    1.9782   -1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    1.1906    0.4233 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8575    0.0842    0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    2.2546    1.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    2.5243    2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    2.1933    3.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    4.0446    2.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    0.4170    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    1.3134   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    0.8242   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484    1.1340    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.6697    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    1.0316    2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    1.7747    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -0.2287    2.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.8984    3.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -0.1167    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -0.5959    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -0.4531   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -1.3008   -2.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -2.6198   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -1.6126   -3.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522   -0.7075   -2.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    0.0254   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -1.1584   -0.3129 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0679   -2.0098   -0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -2.0003    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -2.7948    1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -2.3292    2.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -4.2560    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.9060   -1.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -2.1081   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429   -2.0685   -3.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -2.5332   -3.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    3.6951   -2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    4.1802   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    4.2167   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    1.8304   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053    0.7087   -2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    2.1799   -3.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.9734   -3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    2.0137    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    2.9738    4.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    1.2274    3.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    2.3386    4.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    4.4532    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    4.5481    3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    4.2358    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    0.1661    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    2.3458    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    1.3914   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    1.7566    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    2.7932    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    1.3338    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    1.9513    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.2095    3.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -0.2118    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -1.1516    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    2.8779    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    2.0904    4.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.3463    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.4185    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281   -2.7905   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -2.6059   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -3.4500   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.6857   -3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -2.1629   -3.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -2.3081   -2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.2133   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800   -0.9919   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.3609   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.2524   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -2.6680    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248   -2.0382    2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -3.1735    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -1.5125    3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -4.7282    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -4.4447    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -4.7969    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -2.9442   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938   -1.4647   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -1.6361   -4.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -3.1071   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -3.2418   -3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -1.6243   -4.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -3.0744   -4.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  2  0
 11 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 28 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 27 13  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 21 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      -1.334   3.850   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      -0.564   2.516   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.231  -2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.771   0.564   0.000  0.00  0.00           C+0
HETATM   24  P   UNK     0       0.000   6.160   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -1.540   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.310   7.494   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.850   7.494   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.540   8.827   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.104   5.184   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.644   5.184   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.414   6.517   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.414   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   34                                             
CONECT    6    5                                                            
CONECT    7    5    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   12                                                            
CONECT   20   11   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24    7   25   26   30                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    5   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

COMPND    HMDB0248525
HETATM    1  C1  UNL     1      -4.417   3.662  -1.808  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.112   2.211  -1.552  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.230   1.486  -2.896  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.857   1.978  -1.069  1.00  0.00           O  
HETATM    5  P1  UNL     1      -2.828   1.191   0.423  1.00  0.00           P  
HETATM    6  O2  UNL     1      -3.858   0.084   0.390  1.00  0.00           O  
HETATM    7  O3  UNL     1      -3.201   2.255   1.616  1.00  0.00           O  
HETATM    8  C4  UNL     1      -2.238   2.524   2.538  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.821   2.193   3.919  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.030   4.045   2.556  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.197   0.417   0.586  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.199   1.313  -0.074  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.189   0.824  -0.029  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.048   1.134   1.004  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.369   0.670   1.046  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.230   1.032   2.183  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.457   1.775   1.787  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.619  -0.229   2.919  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.470   1.898   3.186  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.827  -0.117   0.032  1.00  0.00           C  
HETATM   21  O4  UNL     1       5.097  -0.596   0.016  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.984  -0.453  -1.034  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.528  -1.301  -2.095  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.962  -2.620  -1.478  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.531  -1.613  -3.177  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.752  -0.708  -2.757  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.692   0.025  -1.035  1.00  0.00           C  
HETATM   28  P2  UNL     1      -1.289  -1.158  -0.313  1.00  0.00           P  
HETATM   29  O5  UNL     1      -0.068  -2.010  -0.092  1.00  0.00           O  
HETATM   30  O6  UNL     1      -2.627  -2.000   0.343  1.00  0.00           O  
HETATM   31  C23 UNL     1      -2.244  -2.795   1.413  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.886  -2.329   2.720  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.512  -4.256   1.199  1.00  0.00           C  
HETATM   34  O7  UNL     1      -1.630  -0.906  -1.939  1.00  0.00           O  
HETATM   35  C26 UNL     1      -2.010  -2.108  -2.497  1.00  0.00           C  
HETATM   36  C27 UNL     1      -3.443  -2.068  -3.010  1.00  0.00           C  
HETATM   37  C28 UNL     1      -1.140  -2.533  -3.655  1.00  0.00           C  
HETATM   38  H1  UNL     1      -5.177   3.695  -2.627  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.873   4.180  -0.950  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.533   4.217  -2.216  1.00  0.00           H  
HETATM   41  H4  UNL     1      -4.908   1.830  -0.856  1.00  0.00           H  
HETATM   42  H5  UNL     1      -5.005   0.709  -2.808  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.456   2.180  -3.720  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.284   0.973  -3.166  1.00  0.00           H  
HETATM   45  H8  UNL     1      -1.286   2.014   2.423  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.619   2.974   4.077  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.333   1.227   3.928  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.083   2.339   4.719  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.127   4.453   1.537  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.737   4.548   3.227  1.00  0.00           H  
HETATM   51  H14 UNL     1      -1.000   4.236   2.959  1.00  0.00           H  
HETATM   52  H15 UNL     1      -0.943   0.166   1.633  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.203   2.346   0.307  1.00  0.00           H  
HETATM   54  H17 UNL     1      -0.496   1.391  -1.153  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.667   1.757   1.794  1.00  0.00           H  
HETATM   56  H19 UNL     1       5.425   2.793   2.226  1.00  0.00           H  
HETATM   57  H20 UNL     1       6.406   1.334   2.215  1.00  0.00           H  
HETATM   58  H21 UNL     1       5.549   1.951   0.687  1.00  0.00           H  
HETATM   59  H22 UNL     1       4.187  -0.209   3.967  1.00  0.00           H  
HETATM   60  H23 UNL     1       5.710  -0.212   3.082  1.00  0.00           H  
HETATM   61  H24 UNL     1       4.285  -1.152   2.393  1.00  0.00           H  
HETATM   62  H25 UNL     1       3.206   2.878   2.749  1.00  0.00           H  
HETATM   63  H26 UNL     1       4.120   2.090   4.062  1.00  0.00           H  
HETATM   64  H27 UNL     1       2.581   1.346   3.581  1.00  0.00           H  
HETATM   65  H28 UNL     1       5.789  -0.418   0.717  1.00  0.00           H  
HETATM   66  H29 UNL     1       3.328  -2.791  -0.585  1.00  0.00           H  
HETATM   67  H30 UNL     1       5.033  -2.606  -1.172  1.00  0.00           H  
HETATM   68  H31 UNL     1       3.752  -3.450  -2.184  1.00  0.00           H  
HETATM   69  H32 UNL     1       2.139  -0.686  -3.604  1.00  0.00           H  
HETATM   70  H33 UNL     1       3.099  -2.163  -3.978  1.00  0.00           H  
HETATM   71  H34 UNL     1       1.792  -2.308  -2.782  1.00  0.00           H  
HETATM   72  H35 UNL     1       4.844  -1.213  -3.755  1.00  0.00           H  
HETATM   73  H36 UNL     1       5.680  -0.992  -2.211  1.00  0.00           H  
HETATM   74  H37 UNL     1       4.666   0.361  -2.952  1.00  0.00           H  
HETATM   75  H38 UNL     1       1.068  -0.252  -1.872  1.00  0.00           H  
HETATM   76  H39 UNL     1      -1.147  -2.668   1.559  1.00  0.00           H  
HETATM   77  H40 UNL     1      -3.925  -2.038   2.492  1.00  0.00           H  
HETATM   78  H41 UNL     1      -2.862  -3.173   3.428  1.00  0.00           H  
HETATM   79  H42 UNL     1      -2.289  -1.512   3.183  1.00  0.00           H  
HETATM   80  H43 UNL     1      -2.755  -4.728   2.158  1.00  0.00           H  
HETATM   81  H44 UNL     1      -3.322  -4.445   0.457  1.00  0.00           H  
HETATM   82  H45 UNL     1      -1.611  -4.797   0.807  1.00  0.00           H  
HETATM   83  H46 UNL     1      -1.995  -2.944  -1.742  1.00  0.00           H  
HETATM   84  H47 UNL     1      -4.094  -1.465  -2.357  1.00  0.00           H  
HETATM   85  H48 UNL     1      -3.487  -1.636  -4.028  1.00  0.00           H  
HETATM   86  H49 UNL     1      -3.860  -3.107  -3.077  1.00  0.00           H  
HETATM   87  H50 UNL     1      -0.345  -3.242  -3.351  1.00  0.00           H  
HETATM   88  H51 UNL     1      -0.748  -1.624  -4.156  1.00  0.00           H  
HETATM   89  H52 UNL     1      -1.743  -3.074  -4.432  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    4   41
CONECT    3   42   43   44
CONECT    4    5
CONECT    5    6    6    7   11
CONECT    7    8
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   49   50   51
CONECT   11   12   28   52
CONECT   12   13   53   54
CONECT   13   14   14   27
CONECT   14   15   55
CONECT   15   16   20   20
CONECT   16   17   18   19
CONECT   17   56   57   58
CONECT   18   59   60   61
CONECT   19   62   63   64
CONECT   20   21   22
CONECT   21   65
CONECT   22   23   27   27
CONECT   23   24   25   26
CONECT   24   66   67   68
CONECT   25   69   70   71
CONECT   26   72   73   74
CONECT   27   75
CONECT   28   29   29   30   34
CONECT   30   31
CONECT   31   32   33   76
CONECT   32   77   78   79
CONECT   33   80   81   82
CONECT   34   35
CONECT   35   36   37   83
CONECT   36   84   85   86
CONECT   37   87   88   89
END

HMDB0248525
     RDKit          3D
Apomine
 89 89  0  0  0  0  0  0  0  0999 V2000
   -4.4171    3.6617   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    2.2115   -1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2296    1.4857   -2.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    1.9782   -1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    1.1906    0.4233 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8575    0.0842    0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    2.2546    1.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    2.5243    2.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    2.1933    3.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    4.0446    2.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    0.4170    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    1.3134   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    0.8242   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484    1.1340    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.6697    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    1.0316    2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566    1.7747    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -0.2287    2.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.8984    3.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -0.1167    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -0.5959    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -0.4531   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -1.3008   -2.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -2.6198   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -1.6126   -3.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522   -0.7075   -2.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    0.0254   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -1.1584   -0.3129 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0679   -2.0098   -0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -2.0003    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -2.7948    1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -2.3292    2.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -4.2560    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.9060   -1.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -2.1081   -2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429   -2.0685   -3.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -2.5332   -3.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    3.6951   -2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731    4.1802   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    4.2167   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077    1.8304   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053    0.7087   -2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    2.1799   -3.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.9734   -3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    2.0137    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    2.9738    4.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    1.2274    3.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    2.3386    4.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    4.4532    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    4.5481    3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    4.2358    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    0.1661    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    2.3458    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    1.3914   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    1.7566    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250    2.7932    2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    1.3338    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    1.9513    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.2095    3.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -0.2118    3.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -1.1516    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    2.8779    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    2.0904    4.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.3463    3.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.4185    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281   -2.7905   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -2.6059   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -3.4500   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -0.6857   -3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -2.1629   -3.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -2.3081   -2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.2133   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800   -0.9919   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.3609   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -0.2524   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -2.6680    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248   -2.0382    2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -3.1735    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -1.5125    3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -4.7282    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -4.4447    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -4.7969    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -2.9442   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0938   -1.4647   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -1.6361   -4.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -3.1071   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -3.2418   -3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -1.6243   -4.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -3.0744   -4.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 37 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tetraisopropyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-ethyl-1,1-bisphosphonate	HMDB

Chemical Formula

C₂₈H₅₂O₇P₂

Average Molecular Weight

562.665

Monoisotopic Molecular Weight

562.31882801

IUPAC Name

bis(propan-2-yl) {1-[bis(propan-2-yloxy)phosphoryl]-2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethyl}phosphonate

Traditional Name

diisopropyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diisopropoxyphosphoryl)ethylphosphonate

CAS Registry Number

Not Available

SMILES

CC(C)OP(=O)(OC(C)C)C(CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)P(=O)(OC(C)C)OC(C)C

InChI Identifier

InChI=1S/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3

InChI Key

YLJOVCWVJCDPLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Bisphosphonates

Direct Parent

Bisphosphonates

Alternative Parents

Substituents

Phenylpropane
Bisphosphonate
Dialkyl alkylphosphonate
Phosphonic acid diester
Phenol
Benzenoid
Phosphonic acid ester
Monocyclic benzene moiety
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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 (HMDB: HMDB0248525)

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	5.53	ALOGPS
logP	7.71	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.75	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	151.23 m³·mol⁻¹	ChemAxon
Polarizability	61.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	237.06	30932474
DeepCCS	[M-H]-	234.665	30932474
DeepCCS	[M-2H]-	267.672	30932474
DeepCCS	[M+Na]+	242.973	30932474
AllCCS	[M+H]+	233.2	32859911
AllCCS	[M+H-H2O]+	232.2	32859911
AllCCS	[M+NH4]+	234.1	32859911
AllCCS	[M+Na]+	234.4	32859911
AllCCS	[M-H]-	240.1	32859911
AllCCS	[M+Na-2H]-	243.0	32859911
AllCCS	[M+HCOO]-	246.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apomine	CC(C)OP(=O)(OC(C)C)C(CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)P(=O)(OC(C)C)OC(C)C	3906.2	Standard polar	33892256
Apomine	CC(C)OP(=O)(OC(C)C)C(CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)P(=O)(OC(C)C)OC(C)C	2843.1	Standard non polar	33892256
Apomine	CC(C)OP(=O)(OC(C)C)C(CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)P(=O)(OC(C)C)OC(C)C	2880.0	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 - Apomine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05xs-2210290000-36d421723b635b080b92	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apomine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apomine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Apomine 10V, Positive-QTOF	splash10-004i-0000910000-d5ef461150d5d6462d96	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apomine 20V, Positive-QTOF	splash10-056r-0009700000-72b769d44b88ecbe9d86	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apomine 40V, Positive-QTOF	splash10-004l-9002600000-6c58227fc041c79aec7f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apomine 10V, Negative-QTOF	splash10-03di-0102090000-e2ce05920fa6e3e2e5a1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apomine 20V, Negative-QTOF	splash10-0rk9-2001390000-0395ce9d2a945f558717	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apomine 40V, Negative-QTOF	splash10-00di-0902100000-487a79b580515ed6a93a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apomine 10V, Positive-QTOF	splash10-03di-0000190000-177094141aa6f5124e43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apomine 20V, Positive-QTOF	splash10-08fr-3000290000-4f407b415a323ab4a4b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apomine 40V, Positive-QTOF	splash10-0002-1103900000-c72ebb07b63411486057	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apomine 10V, Negative-QTOF	splash10-03di-0000090000-6312f62c673c56baf577	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apomine 20V, Negative-QTOF	splash10-0592-1409020000-0290ed102ee2ca98bebc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apomine 40V, Negative-QTOF	splash10-0a4i-0506900000-9392342b399ecb72c1d4	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

DB12276

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

153644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

176405

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 Apomine (HMDB0248525)

MOL for HMDB0248525 (Apomine)

3D MOL for HMDB0248525 (Apomine)

3D SDF for HMDB0248525 (Apomine)

3D-SDF for HMDB0248525 (Apomine)

PDB for HMDB0248525 (Apomine)

3D PDB for HMDB0248525 (Apomine)

SMILES for HMDB0248525 (Apomine)

INCHI for HMDB0248525 (Apomine)

Structure for HMDB0248525 (Apomine)

3D Structure for HMDB0248525 (Apomine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra