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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:40:27 UTC

Update Date

2021-09-26 22:58:36 UTC

HMDB ID

HMDB0248372

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-

Description

1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-, also known as AN-12, belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain. Based on a literature review very few articles have been published on 1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl- 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

  Mrv1652309112103402D          

 28 28  0  0  0  0            999 V2000
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1057   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8700   -7.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2573   -7.8087    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  RAD  1  26   2
M  END

HMDB0248372
     RDKit          3D
1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-
 71 71  0  0  0  0  0  0  0  0999 V2000
    9.0677   -1.9112   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481   -0.5848    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -0.0151    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472    0.2075   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586    0.7824   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -0.1504    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    0.3370    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    1.6194    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    2.2505    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.7067    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    1.7568   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    0.6151    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.0029    0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -0.3463    1.5493 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1489   -1.5938    1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.1284    3.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -0.6441    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    0.0228   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.8908    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    0.3255   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1535    1.3616   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215    0.1121    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -0.8817   -1.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466   -0.7822   -2.3384 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3193   -1.7817   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -2.8619   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597   -2.4912    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -1.0318   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005   -1.8344   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898   -2.6393    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -2.2958   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697   -0.6898    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7416    0.1272   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   -0.6530    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122    0.9769    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -0.7893   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6397    0.8112   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428    0.8602   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    1.8142   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -0.3170    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -1.1074   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.3337   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -0.4513    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    2.3602    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    1.4448    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.1898    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.5872    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    3.3777    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    3.4645   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    1.3886   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    2.3433   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.0196    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -0.0272   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -0.6634    3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    0.6031   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733    1.8441   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768    1.2103    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    2.2032   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0538    0.8489   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648    1.6755   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0365    0.8266    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5643    0.1866    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656   -0.9036    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   -3.3901   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221   -3.5875   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285   -2.4177   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -1.8937    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -2.9655    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684   -3.3471    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -1.7422   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -0.5297   -2.2094 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 16 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
M  RAD  1  24   2
M  END

  Mrv1652309112103402D          

 28 28  0  0  0  0            999 V2000
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1057   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8700   -7.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2573   -7.8087    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  RAD  1  26   2
M  END
> <DATABASE_ID>
HMDB0248372

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOP(O)(=O)OC1CC(C)(C)N([O])C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H43NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-26-28(24,25)27-19-17-20(2,3)22(23)21(4,5)18-19/h19H,6-18H2,1-5H3,(H,24,25)

> <INCHI_KEY>
VNPFSLNALGAUGL-UHFFFAOYSA-N

> <FORMULA>
C21H43NO5P

> <MOLECULAR_WEIGHT>
420.551

> <EXACT_MASS>
420.287885487

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26401199704016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{[(dodecyloxy)(hydroxy)phosphoryl]oxy}-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
5.357465116999999

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9079512904240614

> <JCHEM_PKA_STRONGEST_BASIC>
-4.541823555515861

> <JCHEM_POLAR_SURFACE_AREA>
59.00000000000001

> <JCHEM_REFRACTIVITY>
113.2114

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[dodecyloxy(hydroxy)phosphoryl]oxy}-2,2,6,6-tetramethylpiperidin-1-yloxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248372
     RDKit          3D
1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-
 71 71  0  0  0  0  0  0  0  0999 V2000
    9.0677   -1.9112   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481   -0.5848    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -0.0151    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472    0.2075   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586    0.7824   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -0.1504    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    0.3370    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    1.6194    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    2.2505    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.7067    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    1.7568   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    0.6151    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.0029    0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -0.3463    1.5493 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1489   -1.5938    1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.1284    3.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -0.6441    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    0.0228   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.8908    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    0.3255   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1535    1.3616   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215    0.1121    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -0.8817   -1.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466   -0.7822   -2.3384 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3193   -1.7817   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -2.8619   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597   -2.4912    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -1.0318   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005   -1.8344   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898   -2.6393    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -2.2958   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697   -0.6898    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7416    0.1272   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   -0.6530    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122    0.9769    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -0.7893   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6397    0.8112   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428    0.8602   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    1.8142   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -0.3170    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -1.1074   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.3337   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -0.4513    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    2.3602    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    1.4448    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.1898    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.5872    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    3.3777    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    3.4645   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    1.3886   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    2.3433   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.0196    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -0.0272   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -0.6634    3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    0.6031   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733    1.8441   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768    1.2103    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    2.2032   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0538    0.8489   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648    1.6755   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0365    0.8266    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5643    0.1866    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656   -0.9036    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   -3.3901   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221   -3.5875   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285   -2.4177   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -1.8937    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -2.9655    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684   -3.3471    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -1.7422   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -0.5297   -2.2094 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 16 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
M  RAD  1  24   2
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       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      24.006 -15.400   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      25.340 -14.630   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      26.110 -15.964   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      24.570 -13.296   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      26.674 -13.860   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      30.675 -16.170   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.064 -18.300   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.618 -18.300   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      32.008 -16.940   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      31.491 -13.324   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.214 -14.576   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27   28                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22   18                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   20                                                            
CONECT   28   20                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0248372
HETATM    1  C1  UNL     1       9.068  -1.911  -0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.148  -0.585   0.165  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.754  -0.015   0.407  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.047   0.207  -0.904  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.659   0.782  -0.735  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.807  -0.150   0.069  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.367   0.337   0.261  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.358   1.619   0.982  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.080   2.251   1.343  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.105   2.707   0.356  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.476   1.757  -0.578  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.253   0.615   0.072  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.284   1.003   0.894  1.00  0.00           O  
HETATM   14  P1  UNL     1      -2.007  -0.346   1.549  1.00  0.00           P  
HETATM   15  O2  UNL     1      -1.149  -1.594   1.326  1.00  0.00           O  
HETATM   16  O3  UNL     1      -2.072  -0.128   3.241  1.00  0.00           O  
HETATM   17  O4  UNL     1      -3.548  -0.644   1.013  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.870   0.023  -0.175  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.067   0.891   0.011  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.373   0.326  -0.348  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.153   1.362  -1.175  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.222   0.112   0.911  1.00  0.00           C  
HETATM   23  N1  UNL     1      -6.399  -0.882  -1.081  1.00  0.00           N  
HETATM   24  O5  UNL     1      -6.847  -0.782  -2.338  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.319  -1.782  -0.915  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.450  -2.862  -1.998  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.260  -2.491   0.396  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.044  -1.032  -1.236  1.00  0.00           C  
HETATM   29  H1  UNL     1       9.500  -1.834  -1.583  1.00  0.00           H  
HETATM   30  H2  UNL     1       9.690  -2.639   0.001  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.034  -2.296  -0.612  1.00  0.00           H  
HETATM   32  H4  UNL     1       9.670  -0.690   1.136  1.00  0.00           H  
HETATM   33  H5  UNL     1       9.742   0.127  -0.450  1.00  0.00           H  
HETATM   34  H6  UNL     1       7.209  -0.653   1.109  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.912   0.977   0.890  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.907  -0.789  -1.406  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.640   0.811  -1.595  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.243   0.860  -1.782  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.728   1.814  -0.318  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.242  -0.317   1.079  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.757  -1.107  -0.486  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.954   0.334  -0.758  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.872  -0.451   0.878  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.051   2.360   0.471  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.915   1.445   1.959  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.370   3.190   1.950  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.601   1.587   2.137  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.318   3.378   0.820  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.656   3.465  -0.313  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.159   1.389  -1.333  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.306   2.343  -1.176  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.488  -0.020   0.613  1.00  0.00           H  
HETATM   53  H25 UNL     1      -0.658  -0.027  -0.738  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.413  -0.663   3.713  1.00  0.00           H  
HETATM   55  H27 UNL     1      -2.956   0.603  -0.452  1.00  0.00           H  
HETATM   56  H28 UNL     1      -4.873   1.844  -0.547  1.00  0.00           H  
HETATM   57  H29 UNL     1      -5.077   1.210   1.092  1.00  0.00           H  
HETATM   58  H30 UNL     1      -7.490   2.203  -0.555  1.00  0.00           H  
HETATM   59  H31 UNL     1      -8.054   0.849  -1.572  1.00  0.00           H  
HETATM   60  H32 UNL     1      -6.565   1.675  -2.068  1.00  0.00           H  
HETATM   61  H33 UNL     1      -8.037   0.827   1.006  1.00  0.00           H  
HETATM   62  H34 UNL     1      -6.564   0.187   1.824  1.00  0.00           H  
HETATM   63  H35 UNL     1      -7.666  -0.904   0.939  1.00  0.00           H  
HETATM   64  H36 UNL     1      -4.471  -3.390  -2.081  1.00  0.00           H  
HETATM   65  H37 UNL     1      -6.222  -3.587  -1.704  1.00  0.00           H  
HETATM   66  H38 UNL     1      -5.728  -2.418  -2.972  1.00  0.00           H  
HETATM   67  H39 UNL     1      -5.505  -1.894   1.272  1.00  0.00           H  
HETATM   68  H40 UNL     1      -4.242  -2.965   0.467  1.00  0.00           H  
HETATM   69  H41 UNL     1      -5.968  -3.347   0.358  1.00  0.00           H  
HETATM   70  H42 UNL     1      -3.222  -1.742  -1.209  1.00  0.00           H  
HETATM   71  H43 UNL     1      -4.193  -0.530  -2.209  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   54
CONECT   17   18
CONECT   18   19   28   55
CONECT   19   20   56   57
CONECT   20   21   22   23
CONECT   21   58   59   60
CONECT   22   61   62   63
CONECT   23   24   25
CONECT   25   26   27   28
CONECT   26   64   65   66
CONECT   27   67   68   69
CONECT   28   70   71
END

HMDB0248372
     RDKit          3D
1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-
 71 71  0  0  0  0  0  0  0  0999 V2000
    9.0677   -1.9112   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481   -0.5848    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -0.0151    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472    0.2075   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586    0.7824   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -0.1504    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    0.3370    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    1.6194    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    2.2505    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.7067    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    1.7568   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    0.6151    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.0029    0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -0.3463    1.5493 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1489   -1.5938    1.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.1284    3.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -0.6441    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    0.0228   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    0.8908    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735    0.3255   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1535    1.3616   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215    0.1121    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -0.8817   -1.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466   -0.7822   -2.3384 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3193   -1.7817   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -2.8619   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597   -2.4912    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -1.0318   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005   -1.8344   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898   -2.6393    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -2.2958   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697   -0.6898    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7416    0.1272   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2089   -0.6530    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122    0.9769    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069   -0.7893   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6397    0.8112   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428    0.8602   -1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    1.8142   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -0.3170    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -1.1074   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.3337   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717   -0.4513    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    2.3602    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    1.4448    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.1898    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.5872    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    3.3777    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    3.4645   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    1.3886   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    2.3433   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.0196    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -0.0272   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -0.6634    3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    0.6031   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733    1.8441   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768    1.2103    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    2.2032   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0538    0.8489   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5648    1.6755   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0365    0.8266    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5643    0.1866    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656   -0.9036    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   -3.3901   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221   -3.5875   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285   -2.4177   -2.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053   -1.8937    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -2.9655    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684   -3.3471    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -1.7422   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -0.5297   -2.2094 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 16 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
M  RAD  1  24   2
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AN-12	HMDB

Chemical Formula

C₂₁H₄₃NO₅P

Average Molecular Weight

420.551

Monoisotopic Molecular Weight

420.287885487

IUPAC Name

(4-{[(dodecyloxy)(hydroxy)phosphoryl]oxy}-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl

Traditional Name

4-{[dodecyloxy(hydroxy)phosphoryl]oxy}-2,2,6,6-tetramethylpiperidin-1-yloxidanyl

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOP(O)(=O)OC1CC(C)(C)N([O])C(C)(C)C1

InChI Identifier

InChI=1S/C21H43NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-26-28(24,25)27-19-17-20(2,3)22(23)21(4,5)18-19/h19H,6-18H2,1-5H3,(H,24,25)

InChI Key

VNPFSLNALGAUGL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Dialkyl phosphates

Alternative Parents

Substituents

Dialkyl phosphate
Piperidine
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.07	ALOGPS
logP	5.36	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.91	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	113.21 m³·mol⁻¹	ChemAxon
Polarizability	49.26 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]+	184.199	30932474
DeepCCS	[M-H]-	180.234	30932474
DeepCCS	[M-2H]-	216.777	30932474
DeepCCS	[M+Na]+	192.842	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-	CCCCCCCCCCCCOP(O)(=O)OC1CC(C)(C)N([O])C(C)(C)C1	2644.7	Standard polar	33892256
1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-	CCCCCCCCCCCCOP(O)(=O)OC1CC(C)(C)N([O])C(C)(C)C1	2689.6	Standard non polar	33892256
1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-	CCCCCCCCCCCCOP(O)(=O)OC1CC(C)(C)N([O])C(C)(C)C1	2810.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-,1TMS,isomer #1	CCCCCCCCCCCCOP(=O)(OC1CC(C)(C)N([O])C(C)(C)C1)O[Si](C)(C)C	2881.0	Semi standard non polar	33892256
1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-,1TMS,isomer #1	CCCCCCCCCCCCOP(=O)(OC1CC(C)(C)N([O])C(C)(C)C1)O[Si](C)(C)C	2873.0	Standard non polar	33892256
1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-,1TMS,isomer #1	CCCCCCCCCCCCOP(=O)(OC1CC(C)(C)N([O])C(C)(C)C1)O[Si](C)(C)C	3271.6	Standard polar	33892256
1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-,1TBDMS,isomer #1	CCCCCCCCCCCCOP(=O)(OC1CC(C)(C)N([O])C(C)(C)C1)O[Si](C)(C)C(C)(C)C	3120.0	Semi standard non polar	33892256
1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-,1TBDMS,isomer #1	CCCCCCCCCCCCOP(=O)(OC1CC(C)(C)N([O])C(C)(C)C1)O[Si](C)(C)C(C)(C)C	3063.1	Standard non polar	33892256
1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-,1TBDMS,isomer #1	CCCCCCCCCCCCOP(=O)(OC1CC(C)(C)N([O])C(C)(C)C1)O[Si](C)(C)C(C)(C)C	3388.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-9666000000-8615911bc8e6f84b3649	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl- 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 - 1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl- 10V, Positive-QTOF	splash10-0a4i-1900000000-bcc2ba8e3eaf96d5f7bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl- 20V, Positive-QTOF	splash10-0pbc-7900100000-fea16dff1408c059fee2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl- 40V, Positive-QTOF	splash10-052f-9400000000-25c9f5131424b4c421ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl- 10V, Negative-QTOF	splash10-014i-0002900000-8abb8a0210fe2658a637	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl- 20V, Negative-QTOF	splash10-016r-9140500000-c87b46c2ffdf5fed54aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl- 40V, Negative-QTOF	splash10-0fc0-7190000000-3c9007e9635d38d12422	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

2300051

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3035926

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 1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl- (HMDB0248372)

MOL for HMDB0248372 (1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-)

3D MOL for HMDB0248372 (1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-)

3D SDF for HMDB0248372 (1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-)

3D-SDF for HMDB0248372 (1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-)

PDB for HMDB0248372 (1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-)

3D PDB for HMDB0248372 (1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-)

SMILES for HMDB0248372 (1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-)

INCHI for HMDB0248372 (1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-)

Structure for HMDB0248372 (1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-)

3D Structure for HMDB0248372 (1-Piperidinyloxy, 4-(((dodecyloxy)hydroxyphosphinyl)oxy)-2,2,6,6-tetramethyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra