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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:25:08 UTC

Update Date

2021-09-26 23:05:08 UTC

HMDB ID

HMDB0252505

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate

Description

[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate, also known as fty 720P or 2-amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol monodihydrogen phosphate ester, belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Based on a literature review very few articles have been published on [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [2-amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen 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


  Mrv1652309112112252D          

 27 27  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.7750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8769   -5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335   -5.4730    0.0000 N   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  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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END

HMDB0252505
     RDKit          3D
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate
 63 63  0  0  0  0  0  0  0  0999 V2000
   -7.6039   -0.6522    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8800   -1.9464    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855   -1.7403    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -1.1467    1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -0.9794    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -0.0821    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    1.3094    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    2.1185   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    2.1933   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    3.1834   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    3.2361   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.2853   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    2.2850   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    1.4856   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.0656   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.6765    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -0.0043    1.8762 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -2.0636    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -2.7729    1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396   -0.7689    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -1.4935    1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -1.5136    1.0123 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.5753   -2.8721    0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661   -1.2197    2.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860   -0.3121   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574    1.2884   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    1.2527   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6597   -0.7811    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430   -0.3857    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870    0.1940    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1426   -2.7041    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -2.3229   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -2.7419    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390   -1.1436   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.8083    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327   -0.1794    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -0.6315    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -2.0034    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -0.0965    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.5096   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    1.2463    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    1.8066    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    3.1813   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    1.7388   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    3.9348    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    4.0247   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    3.2989   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    1.7731   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    1.9300    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    1.4882   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014    0.0712   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -0.4533   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383    0.7490    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.6706    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -2.6330   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.9104    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -3.7540    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.2243    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -1.3195   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786   -0.3767    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960   -0.6617   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.5221   -2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    0.4448   -2.2933 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 12 26  1  0
 26 27  2  0
 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
M  END


  Mrv1652309112112252D          

 27 27  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.7750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7019   -6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8769   -5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335   -5.4730    0.0000 N   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  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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252505

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC1=CC=C(CCCC(N)(CO)COP(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H36NO5P/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)10-8-15-20(21,16-22)17-26-27(23,24)25/h11-14,22H,2-10,15-17,21H2,1H3,(H2,23,24,25)

> <INCHI_KEY>
DQKSVFVIWBOSPM-UHFFFAOYSA-N

> <FORMULA>
C20H36NO5P

> <MOLECULAR_WEIGHT>
401.484

> <EXACT_MASS>
401.233110261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.13876489338958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-amino-3-hydroxy-2-[3-(4-octylphenyl)propyl]propoxy}phosphonic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.3697103660201972

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.644522642095664

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6174215727629533

> <JCHEM_PKA_STRONGEST_BASIC>
9.998562073149847

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
108.75389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-hydroxy-2-[3-(4-octylphenyl)propyl]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252505
     RDKit          3D
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate
 63 63  0  0  0  0  0  0  0  0999 V2000
   -7.6039   -0.6522    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8800   -1.9464    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855   -1.7403    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -1.1467    1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -0.9794    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -0.0821    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    1.3094    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    2.1185   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    2.1933   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    3.1834   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    3.2361   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.2853   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    2.2850   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    1.4856   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.0656   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.6765    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -0.0043    1.8762 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -2.0636    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -2.7729    1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396   -0.7689    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -1.4935    1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -1.5136    1.0123 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.5753   -2.8721    0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661   -1.2197    2.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860   -0.3121   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574    1.2884   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    1.2527   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6597   -0.7811    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430   -0.3857    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870    0.1940    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1426   -2.7041    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -2.3229   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -2.7419    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390   -1.1436   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.8083    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327   -0.1794    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -0.6315    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -2.0034    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -0.0965    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.5096   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    1.2463    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    1.8066    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    3.1813   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    1.7388   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    3.9348    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    4.0247   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    3.2989   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    1.7731   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    1.9300    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    1.4882   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014    0.0712   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -0.4533   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383    0.7490    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.6706    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -2.6330   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.9104    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -3.7540    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.2243    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -1.3195   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786   -0.3767    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960   -0.6617   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.5221   -2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    0.4448   -2.2933 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 12 26  1  0
 26 27  2  0
 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  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       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.443 -12.884   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.983 -12.884   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.006 -10.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.340 -11.550   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      26.674 -10.780   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      28.007 -10.010   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      27.444 -12.114   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      25.904  -9.446   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      21.903 -10.216   0.000  0.00  0.00           N+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   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21   27                                             
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   18                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0252505
HETATM    1  C1  UNL     1      -7.604  -0.652   0.700  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.880  -1.946   0.434  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.386  -1.740   0.286  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.771  -1.147   1.517  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.289  -0.979   1.292  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.939  -0.082   0.146  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.468   1.309   0.299  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.058   2.119  -0.909  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.585   2.193  -1.069  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.809   3.183  -0.497  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.557   3.236  -0.659  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.212   2.285  -1.411  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.668   2.285  -1.629  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.311   1.486  -0.508  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.808   0.066  -0.494  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.464  -0.676   0.637  1.00  0.00           C  
HETATM   17  N1  UNL     1       3.124  -0.004   1.876  1.00  0.00           N  
HETATM   18  C17 UNL     1       2.828  -2.064   0.694  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.322  -2.773   1.780  1.00  0.00           O  
HETATM   20  C18 UNL     1       4.940  -0.769   0.398  1.00  0.00           C  
HETATM   21  O2  UNL     1       5.583  -1.494   1.416  1.00  0.00           O  
HETATM   22  P1  UNL     1       7.232  -1.514   1.012  1.00  0.00           P  
HETATM   23  O3  UNL     1       7.575  -2.872   0.408  1.00  0.00           O  
HETATM   24  O4  UNL     1       8.166  -1.220   2.391  1.00  0.00           O  
HETATM   25  O5  UNL     1       7.586  -0.312  -0.120  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.457   1.288  -1.991  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.909   1.253  -1.817  1.00  0.00           C  
HETATM   28  H1  UNL     1      -8.660  -0.781   0.370  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.643  -0.386   1.771  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.187   0.194   0.148  1.00  0.00           H  
HETATM   31  H4  UNL     1      -7.143  -2.704   1.175  1.00  0.00           H  
HETATM   32  H5  UNL     1      -7.240  -2.323  -0.553  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.935  -2.742   0.130  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.239  -1.144  -0.616  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.889  -1.808   2.399  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.233  -0.179   1.806  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.765  -0.632   2.208  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.889  -2.003   1.088  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.826  -0.096   0.020  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.334  -0.510  -0.792  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.569   1.246   0.345  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.141   1.807   1.227  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.426   3.181  -0.811  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.540   1.739  -1.830  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.314   3.935   0.096  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.155   4.025  -0.200  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.065   3.299  -1.647  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.933   1.773  -2.586  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.153   1.930   0.477  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.409   1.488  -0.721  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.701   0.071  -0.267  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.988  -0.453  -1.458  1.00  0.00           H  
HETATM   53  H26 UNL     1       3.838   0.749   2.057  1.00  0.00           H  
HETATM   54  H27 UNL     1       3.039  -0.671   2.661  1.00  0.00           H  
HETATM   55  H28 UNL     1       3.036  -2.633  -0.212  1.00  0.00           H  
HETATM   56  H29 UNL     1       1.743  -1.910   0.804  1.00  0.00           H  
HETATM   57  H30 UNL     1       3.292  -3.754   1.647  1.00  0.00           H  
HETATM   58  H31 UNL     1       5.432   0.224   0.407  1.00  0.00           H  
HETATM   59  H32 UNL     1       5.124  -1.319  -0.545  1.00  0.00           H  
HETATM   60  H33 UNL     1       8.679  -0.377   2.314  1.00  0.00           H  
HETATM   61  H34 UNL     1       7.796  -0.662  -1.006  1.00  0.00           H  
HETATM   62  H35 UNL     1       0.929   0.522  -2.589  1.00  0.00           H  
HETATM   63  H36 UNL     1      -1.476   0.445  -2.293  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   10   27
CONECT   10   11   45
CONECT   11   12   12   46
CONECT   12   13   26
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   18   20
CONECT   17   53   54
CONECT   18   19   55   56
CONECT   19   57
CONECT   20   21   58   59
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   60
CONECT   25   61
CONECT   26   27   27   62
CONECT   27   63
END

HMDB0252505
     RDKit          3D
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate
 63 63  0  0  0  0  0  0  0  0999 V2000
   -7.6039   -0.6522    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8800   -1.9464    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855   -1.7403    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -1.1467    1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -0.9794    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -0.0821    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    1.3094    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    2.1185   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    2.1933   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    3.1834   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    3.2361   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.2853   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    2.2850   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    1.4856   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.0656   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.6765    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -0.0043    1.8762 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -2.0636    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -2.7729    1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396   -0.7689    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -1.4935    1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -1.5136    1.0123 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.5753   -2.8721    0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661   -1.2197    2.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860   -0.3121   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574    1.2884   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    1.2527   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6597   -0.7811    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430   -0.3857    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870    0.1940    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1426   -2.7041    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -2.3229   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -2.7419    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390   -1.1436   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.8083    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327   -0.1794    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -0.6315    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -2.0034    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -0.0965    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338   -0.5096   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693    1.2463    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    1.8066    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    3.1813   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    1.7388   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    3.9348    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    4.0247   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    3.2989   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    1.7731   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    1.9300    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    1.4882   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014    0.0712   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884   -0.4533   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383    0.7490    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.6706    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -2.6330   -0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.9104    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -3.7540    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321    0.2243    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -1.3195   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786   -0.3767    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960   -0.6617   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.5221   -2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    0.4448   -2.2933 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  2  0
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 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
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 27 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphoric acid	Generator
FTY 720P	MeSH
2-Amino-2-(2-(4-octylphenyl)ethyl)-1,3-propanediol monodihydrogen phosphate ester	MeSH
FTY-720P	MeSH
FTY720 phosphate	MeSH
FTY720-p	MeSH

Chemical Formula

C₂₀H₃₆NO₅P

Average Molecular Weight

401.484

Monoisotopic Molecular Weight

401.233110261

IUPAC Name

{2-amino-3-hydroxy-2-[3-(4-octylphenyl)propyl]propoxy}phosphonic acid

Traditional Name

2-amino-3-hydroxy-2-[3-(4-octylphenyl)propyl]propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1=CC=C(CCCC(N)(CO)COP(O)(O)=O)C=C1

InChI Identifier

InChI=1S/C20H36NO5P/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)10-8-15-20(21,16-22)17-26-27(23,24)25/h11-14,22H,2-10,15-17,21H2,1H3,(H2,23,24,25)

InChI Key

DQKSVFVIWBOSPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Phosphoethanolamine
Monoalkyl phosphate
Aralkylamine
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
1,2-aminoalcohol
Alcohol
Primary amine
Primary alcohol
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organic oxide
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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.29	ALOGPS
logP	3.37	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.62	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.01 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	108.75 m³·mol⁻¹	ChemAxon
Polarizability	45.14 Å³	ChemAxon
Number of Rings	1	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]+	199.088	30932474
DeepCCS	[M-H]-	195.636	30932474
DeepCCS	[M-2H]-	230.704	30932474
DeepCCS	[M+Na]+	206.995	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate	CCCCCCCCC1=CC=C(CCCC(N)(CO)COP(O)(O)=O)C=C1	3455.9	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate	CCCCCCCCC1=CC=C(CCCC(N)(CO)COP(O)(O)=O)C=C1	3084.2	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate	CCCCCCCCC1=CC=C(CCCC(N)(CO)COP(O)(O)=O)C=C1	3225.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(N)(CO[Si](C)(C)C)COP(=O)(O)O[Si](C)(C)C)C=C1	3290.6	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(N)(CO[Si](C)(C)C)COP(=O)(O)O[Si](C)(C)C)C=C1	3065.9	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(N)(CO[Si](C)(C)C)COP(=O)(O)O[Si](C)(C)C)C=C1	4107.8	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O)O)N[Si](C)(C)C)C=C1	3386.1	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O)O)N[Si](C)(C)C)C=C1	3112.2	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O)O)N[Si](C)(C)C)C=C1	4066.4	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(N)(CO)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3276.9	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(N)(CO)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3087.7	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(N)(CO)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	4013.7	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #4	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C)C=C1	3399.0	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #4	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C)C=C1	3109.0	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #4	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C)C=C1	3886.4	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #5	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3516.7	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #5	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3213.8	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TMS,isomer #5	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4246.5	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(N)(CO[Si](C)(C)C)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3241.6	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(N)(CO[Si](C)(C)C)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3062.8	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(N)(CO[Si](C)(C)C)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3772.2	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C)C=C1	3314.3	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C)C=C1	3114.2	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O)O[Si](C)(C)C)N[Si](C)(C)C)C=C1	3629.3	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3529.5	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3217.7	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3933.0	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #4	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C)C=C1	3347.7	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #4	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C)C=C1	3150.1	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #4	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C)C=C1	3505.0	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #5	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3474.4	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #5	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3210.7	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TMS,isomer #5	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3781.6	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C)C=C1	3269.5	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C)C=C1	3139.5	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C)C=C1	3276.8	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3498.5	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3208.7	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3552.6	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3461.9	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3248.1	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3432.0	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,5TMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3508.6	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,5TMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3234.6	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,5TMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3254.5	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(N)(CO[Si](C)(C)C(C)(C)C)COP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3753.7	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(N)(CO[Si](C)(C)C(C)(C)C)COP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	3431.0	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(N)(CO[Si](C)(C)C(C)(C)C)COP(=O)(O)O[Si](C)(C)C(C)(C)C)C=C1	4186.6	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O)O)N[Si](C)(C)C(C)(C)C)C=C1	3916.9	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O)O)N[Si](C)(C)C(C)(C)C)C=C1	3507.0	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O)O)N[Si](C)(C)C(C)(C)C)C=C1	4121.8	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(N)(CO)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3753.2	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(N)(CO)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3435.8	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(N)(CO)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	4126.8	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #4	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3879.6	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #4	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3473.8	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #4	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3985.8	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #5	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4007.4	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #5	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3557.1	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,2TBDMS,isomer #5	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4223.0	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(N)(CO[Si](C)(C)C(C)(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3925.9	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(N)(CO[Si](C)(C)C(C)(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3527.1	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(N)(CO[Si](C)(C)C(C)(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3921.6	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	4015.5	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3639.0	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3795.6	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4226.0	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3709.2	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3987.6	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #4	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	4025.6	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #4	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3625.3	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #4	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3720.1	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #5	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4172.5	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #5	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3692.9	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,3TBDMS,isomer #5	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3882.2	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TBDMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	4163.1	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TBDMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3756.7	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TBDMS,isomer #1	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C1	3585.7	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TBDMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4371.6	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TBDMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3837.0	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TBDMS,isomer #2	CCCCCCCCC1=CC=C(CCCC(CO[Si](C)(C)C(C)(C)C)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3737.3	Standard polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TBDMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4356.3	Semi standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TBDMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3834.8	Standard non polar	33892256
[2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate,4TBDMS,isomer #3	CCCCCCCCC1=CC=C(CCCC(CO)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3667.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dj-7963000000-be3a15153b19c807e0e5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate 10V, Negative-QTOF	splash10-0udi-0000900000-96ae552dab8f2a756d62	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate 20V, Negative-QTOF	splash10-0udi-2000900000-4bf284537d1e66cb881d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate 10V, Positive-QTOF	splash10-0udi-0001900000-62812e34c076cd6cdd10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate 20V, Positive-QTOF	splash10-0udi-1193000000-02c73f738e10ec51c2d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate 40V, Positive-QTOF	splash10-0apl-7900000000-958f2449e247a4a02fe0	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

24627493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45268446

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 [2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate (HMDB0252505)

MOL for HMDB0252505 ([2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate)

3D MOL for HMDB0252505 ([2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate)

3D SDF for HMDB0252505 ([2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate)

3D-SDF for HMDB0252505 ([2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate)

PDB for HMDB0252505 ([2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate)

3D PDB for HMDB0252505 ([2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate)

SMILES for HMDB0252505 ([2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate)

INCHI for HMDB0252505 ([2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate)

Structure for HMDB0252505 ([2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate)

3D Structure for HMDB0252505 ([2-Amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra