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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:09:28 UTC

Update Date

2021-09-26 23:01:30 UTC

HMDB ID

HMDB0250176

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholesterol phosphate

Description

Cholesterol phosphate belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review a significant number of articles have been published on Cholesterol phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholesterol phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cholesterol 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

  Mrv1652309112109092D          

 32 35  0  0  0  0            999 V2000
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   -6.2815   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5670   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END

HMDB0250176
     RDKit          3D
Cholesterol phosphate
 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112109092D          

 32 35  0  0  0  0            999 V2000
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250176

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H47O4P/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H2,28,29,30)

> <INCHI_KEY>
AVTXVDFKYBVTKR-UHFFFAOYSA-N

> <FORMULA>
C27H47O4P

> <MOLECULAR_WEIGHT>
466.643

> <EXACT_MASS>
466.321196991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.062923841355634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
6.989322999333331

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.726624762735103

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6999943202473613

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
131.48939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250176
     RDKit          3D
Cholesterol phosphate
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.4038   -1.0616   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2301   -0.5229   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6188    0.7723    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -0.2843   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    0.2659   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376    0.5103   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.0425   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    2.3889   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    0.2920    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.2566    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.6405    2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.3213    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -1.0783    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -1.3022    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -0.9703    2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -0.2177    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    0.0840    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750   -0.2948   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776    0.7855   -0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2018    0.6376   -1.3369 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3311   -0.3370   -2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1278    0.0252   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7739    2.1303   -1.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -1.0055   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -0.1765   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    0.3956    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    1.9027    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    0.2661    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    0.6148   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -0.4765   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489   -0.8568   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735   -2.0016   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8610   -0.2076   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459   -1.5268   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576   -1.7800   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673   -1.2437    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565    0.6463    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    1.6104   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132    1.0160    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014    0.5391   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -1.1572   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    1.2059    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -0.5063    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    1.3032   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -0.3665   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    1.3782   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.8642   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    2.2466    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    3.0196    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    1.0312    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -1.2389    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.4536    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -1.3254    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    0.2861    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136   -2.4217    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -1.8401    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -0.7585    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -2.3865    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -1.3968    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0327   -0.4595    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127    1.1632    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8990   -1.0330   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0291    0.5818    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4811    2.8430   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -1.9460   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438   -1.2692   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -0.8398   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212    0.6299   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    2.2151    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    2.1895   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    2.4976   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    1.0004    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    0.7580   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.5546   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -1.4252   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.1643   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -2.0764   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -2.0160   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.9579   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  9  1  0
 31 12  1  0
 28 13  1  0
 26 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  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     -13.059  -5.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.725  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.725  -3.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.392  -5.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.058  -4.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.724  -5.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.391  -4.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.391  -3.129   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.057  -5.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.896  -6.970   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.390  -7.291   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.620  -5.957   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.650  -4.812   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.174  -3.348   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.668  -3.028   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.637  -4.172   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.113  -5.637   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.083  -6.781   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.423  -6.461   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.899  -4.996   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.869  -3.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.345  -2.387   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.851  -2.067   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.882  -3.212   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.406  -4.676   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.388  -2.891   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0       5.864  -1.427   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0       6.340   0.038   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.328  -1.903   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.399  -0.951   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.162  -2.707   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.795  -3.782   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14   32                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   31                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   21                                                            
CONECT   32   13                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0250176
HETATM    1  C1  UNL     1       8.404  -1.062  -0.869  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.230  -0.523  -0.079  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.619   0.772   0.601  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.099  -0.284  -1.058  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.871   0.266  -0.314  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.738   0.510  -1.262  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.499   1.042  -0.688  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.841   2.389  -0.024  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.628   0.292   0.175  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.101  -0.257   1.469  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.713  -0.640   2.047  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.064  -1.321   0.842  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.389  -1.078   0.735  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.031  -1.302   2.090  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.477  -0.970   2.024  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.024  -0.218   1.113  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.503   0.084   1.096  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.075  -0.295  -0.258  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.578   0.786  -0.957  1.00  0.00           O  
HETATM   20  P1  UNL     1      -8.202   0.638  -1.337  1.00  0.00           P  
HETATM   21  O2  UNL     1      -8.331  -0.337  -2.504  1.00  0.00           O  
HETATM   22  O3  UNL     1      -9.128   0.025  -0.080  1.00  0.00           O  
HETATM   23  O4  UNL     1      -8.774   2.130  -1.881  1.00  0.00           O  
HETATM   24  C19 UNL     1      -5.014  -1.006  -1.040  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.770  -0.176  -1.268  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.246   0.396   0.025  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.554   1.903   0.030  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.783   0.266   0.231  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.077   0.615  -1.057  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.124  -0.476  -1.454  1.00  0.00           C  
HETATM   31  C26 UNL     1       0.849  -0.857  -0.382  1.00  0.00           C  
HETATM   32  C27 UNL     1       1.673  -2.002  -0.857  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.861  -0.208  -1.411  1.00  0.00           H  
HETATM   34  H2  UNL     1       9.146  -1.527  -0.176  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.058  -1.780  -1.639  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.867  -1.244   0.683  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.656   0.646   1.022  1.00  0.00           H  
HETATM   38  H6  UNL     1       7.640   1.610  -0.157  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.913   1.016   1.422  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.401   0.539  -1.752  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.863  -1.157  -1.662  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.231   1.206   0.154  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.613  -0.506   0.417  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.123   1.303  -1.979  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.583  -0.366  -1.959  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.863   1.378  -1.575  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.641   2.864  -0.629  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.216   2.247   0.990  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.942   3.020   0.022  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.813   1.031   0.487  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.615  -1.239   1.417  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.527   0.454   2.176  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.843  -1.325   2.892  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.183   0.286   2.265  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.214  -2.422   1.024  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.820  -1.840   0.046  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.527  -0.758   2.896  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.961  -2.387   2.332  1.00  0.00           H  
HETATM   59  H27 UNL     1      -4.122  -1.397   2.806  1.00  0.00           H  
HETATM   60  H28 UNL     1      -6.033  -0.459   1.901  1.00  0.00           H  
HETATM   61  H29 UNL     1      -5.613   1.163   1.289  1.00  0.00           H  
HETATM   62  H30 UNL     1      -6.899  -1.033  -0.108  1.00  0.00           H  
HETATM   63  H31 UNL     1      -9.029   0.582   0.753  1.00  0.00           H  
HETATM   64  H32 UNL     1      -8.481   2.843  -1.243  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.763  -1.946  -0.495  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.444  -1.269  -2.026  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.038  -0.840  -1.767  1.00  0.00           H  
HETATM   68  H36 UNL     1      -4.021   0.630  -1.980  1.00  0.00           H  
HETATM   69  H37 UNL     1      -3.887   2.215   1.040  1.00  0.00           H  
HETATM   70  H38 UNL     1      -4.228   2.189  -0.782  1.00  0.00           H  
HETATM   71  H39 UNL     1      -2.611   2.498  -0.149  1.00  0.00           H  
HETATM   72  H40 UNL     1      -1.516   1.000   1.050  1.00  0.00           H  
HETATM   73  H41 UNL     1      -1.779   0.758  -1.906  1.00  0.00           H  
HETATM   74  H42 UNL     1      -0.491   1.555  -0.990  1.00  0.00           H  
HETATM   75  H43 UNL     1      -0.668  -1.425  -1.734  1.00  0.00           H  
HETATM   76  H44 UNL     1       0.391  -0.164  -2.385  1.00  0.00           H  
HETATM   77  H45 UNL     1       2.673  -2.076  -0.442  1.00  0.00           H  
HETATM   78  H46 UNL     1       1.666  -2.016  -1.985  1.00  0.00           H  
HETATM   79  H47 UNL     1       1.138  -2.958  -0.580  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8    9   46
CONECT    8   47   48   49
CONECT    9   10   31   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   31   55
CONECT   13   14   28   56
CONECT   14   15   57   58
CONECT   15   16   16   59
CONECT   16   17   26
CONECT   17   18   60   61
CONECT   18   19   24   62
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   63
CONECT   23   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   28
CONECT   27   69   70   71
CONECT   28   29   72
CONECT   29   30   73   74
CONECT   30   31   75   76
CONECT   31   32
CONECT   32   77   78   79
END

HMDB0250176
     RDKit          3D
Cholesterol phosphate
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.4038   -1.0616   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2301   -0.5229   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6188    0.7723    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   -0.2843   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    0.2659   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376    0.5103   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.0425   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    2.3889   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    0.2920    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -0.2566    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.6405    2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.3213    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -1.0783    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -1.3022    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -0.9703    2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -0.2177    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029    0.0840    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750   -0.2948   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5776    0.7855   -0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2018    0.6376   -1.3369 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3311   -0.3370   -2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1278    0.0252   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7739    2.1303   -1.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -1.0055   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -0.1765   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464    0.3956    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    1.9027    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    0.2661    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    0.6148   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -0.4765   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489   -0.8568   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735   -2.0016   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8610   -0.2076   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459   -1.5268   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576   -1.7800   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673   -1.2437    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6565    0.6463    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    1.6104   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132    1.0160    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014    0.5391   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -1.1572   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    1.2059    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -0.5063    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    1.3032   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -0.3665   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    1.3782   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.8642   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    2.2466    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    3.0196    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    1.0312    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -1.2389    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.4536    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -1.3254    2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    0.2861    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136   -2.4217    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -1.8401    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -0.7585    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -2.3865    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -1.3968    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0327   -0.4595    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6127    1.1632    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8990   -1.0330   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0291    0.5818    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4811    2.8430   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -1.9460   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438   -1.2692   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -0.8398   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212    0.6299   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    2.2151    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    2.1895   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    2.4976   -0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    1.0004    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    0.7580   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.5546   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -1.4252   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.1643   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -2.0764   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -2.0160   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.9579   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31  9  1  0
 31 12  1  0
 28 13  1  0
 26 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholesterol phosphoric acid	Generator
Cholesteryl phosphate	HMDB
Cholesteryl phosphate monopotassium salt	HMDB
Cholesterylphosphate	HMDB
Cholesteryl phosphate monosodium salt	HMDB

Chemical Formula

C₂₇H₄₇O₄P

Average Molecular Weight

466.643

Monoisotopic Molecular Weight

466.321196991

IUPAC Name

{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}phosphonic acid

Traditional Name

[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OP(O)(O)=O

InChI Identifier

InChI=1S/C27H47O4P/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H2,28,29,30)

InChI Key

AVTXVDFKYBVTKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol
Delta-5-steroid
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.66	ALOGPS
logP	6.99	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	1.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.49 m³·mol⁻¹	ChemAxon
Polarizability	55.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	248.401	30932474
DeepCCS	[M+Na]+	224.546	30932474
AllCCS	[M+H]+	217.3	32859911
AllCCS	[M+H-H2O]+	215.6	32859911
AllCCS	[M+NH4]+	218.8	32859911
AllCCS	[M+Na]+	219.3	32859911
AllCCS	[M-H]-	210.8	32859911
AllCCS	[M+Na-2H]-	213.2	32859911
AllCCS	[M+HCOO]-	216.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cholesterol phosphate	CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OP(O)(O)=O	3296.8	Standard polar	33892256
Cholesterol phosphate	CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OP(O)(O)=O	3133.1	Standard non polar	33892256
Cholesterol phosphate	CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OP(O)(O)=O	3658.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cholesterol phosphate,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3691.5	Semi standard non polar	33892256
Cholesterol phosphate,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)O[Si](C)(C)C)CCC4(C)C3CCC12C	3458.8	Standard non polar	33892256
Cholesterol phosphate,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)O[Si](C)(C)C)CCC4(C)C3CCC12C	4124.6	Standard polar	33892256
Cholesterol phosphate,2TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCC4(C)C3CCC12C	3642.5	Semi standard non polar	33892256
Cholesterol phosphate,2TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCC4(C)C3CCC12C	3606.5	Standard non polar	33892256
Cholesterol phosphate,2TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)CCC4(C)C3CCC12C	3910.0	Standard polar	33892256
Cholesterol phosphate,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3903.2	Semi standard non polar	33892256
Cholesterol phosphate,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3719.3	Standard non polar	33892256
Cholesterol phosphate,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4257.1	Standard polar	33892256
Cholesterol phosphate,2TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4079.2	Semi standard non polar	33892256
Cholesterol phosphate,2TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4085.9	Standard non polar	33892256
Cholesterol phosphate,2TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4114.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uds-6116900000-d4982cd8fed01bb3f542	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cholesterol phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol phosphate 10V, Positive-QTOF	splash10-014i-0029700000-2c74d457fed50c170600	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol phosphate 20V, Positive-QTOF	splash10-0a6r-3189000000-2e1aedbd2a50176de590	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol phosphate 40V, Positive-QTOF	splash10-0a4i-9852000000-f306c2133ba9f8a91b77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol phosphate 10V, Negative-QTOF	splash10-014i-2000900000-aaceb6f2fe2a551697dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol phosphate 20V, Negative-QTOF	splash10-004i-9000100000-f827107c60e2c65e3199	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholesterol phosphate 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	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

433097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

494797

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 Cholesterol phosphate (HMDB0250176)

MOL for HMDB0250176 (Cholesterol phosphate)

3D MOL for HMDB0250176 (Cholesterol phosphate)

3D SDF for HMDB0250176 (Cholesterol phosphate)

3D-SDF for HMDB0250176 (Cholesterol phosphate)

PDB for HMDB0250176 (Cholesterol phosphate)

3D PDB for HMDB0250176 (Cholesterol phosphate)

SMILES for HMDB0250176 (Cholesterol phosphate)

INCHI for HMDB0250176 (Cholesterol phosphate)

Structure for HMDB0250176 (Cholesterol phosphate)

3D Structure for HMDB0250176 (Cholesterol phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra