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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:40:45 UTC

Update Date

2021-09-26 22:58:37 UTC

HMDB ID

HMDB0248376

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anacetrapib

Description

Anacetrapib belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on Anacetrapib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anacetrapib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anacetrapib 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

  Mrv1652309112103412D          

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   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END

HMDB0248376
     RDKit          3D
Anacetrapib
 69 72  0  0  0  0  0  0  0  0999 V2000
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 44 69  1  0
M  END

  Mrv1652309112103412D          

 44 47  0  0  0  0            999 V2000
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    4.1773   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904   -2.8686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -2.9297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -1.7035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.2084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012    0.2299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.5729    0.0000 F   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  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248376

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(F)=C(C=C1C1=C(CN2C(C)C(OC2=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C(C=C1)C(F)(F)F)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3

> <INCHI_KEY>
MZZLGJHLQGUVPN-UHFFFAOYSA-N

> <FORMULA>
C30H25F10NO3

> <MOLECULAR_WEIGHT>
637.518

> <EXACT_MASS>
637.167475299

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.96062189325003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-2'-methoxy-5'-(propan-2-yl)-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
9.300928953666668

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852926023202049

> <JCHEM_POLAR_SURFACE_AREA>
38.769999999999996

> <JCHEM_REFRACTIVITY>
141.15579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anacetrapib

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248376
     RDKit          3D
Anacetrapib
 69 72  0  0  0  0  0  0  0  0999 V2000
   -5.8011   -2.9050    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842   -2.1992    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -1.0075    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960   -0.1764    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122    1.0342   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9124    1.8330   -0.3833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    1.4310   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    2.7832   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    2.9519   -2.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491    3.7085   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920    0.5566   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -0.6443   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.6116   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -2.9492   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -3.9383    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -3.5666    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -4.5324    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -5.7833    0.3747 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -4.5397    2.2928 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -4.0200    0.4737 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -2.2437    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -1.2354    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    0.1632    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    0.3917    0.3940 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    0.6294    1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836    0.5758    2.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    0.9374    1.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    1.3040    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    1.1388    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933    1.5320    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    1.4198    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    1.8755    2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    1.4477    2.6185 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270    1.4492    3.8771 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958    3.2649    2.6986 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996    0.9010    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380    0.5035   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9818   -0.0842   -1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942   -0.6856   -2.7795 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7257    0.8806   -2.5518 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -1.0662   -1.4514 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    0.6378   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.5716   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -0.6392   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254   -3.2571    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3592   -2.3337    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -3.8900    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8141   -0.4365    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    3.1963   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    3.8829   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    2.0925   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    3.2425   -3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    3.4977   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966    4.7399   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    3.3392    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    0.8531   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -3.3084   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -4.9677    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -1.9469    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    0.3928   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.8726    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    2.4369    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    1.9433    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806    0.7967    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    0.3488   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    1.2874   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -0.3762   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -1.3038   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -1.1966   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 37 42  2  0
 28 43  1  0
 43 44  1  0
 12  3  1  0
 22 13  1  0
 43 24  1  0
 42 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 14 57  1  0
 15 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 28 62  1  0
 30 63  1  0
 36 64  1  0
 42 65  1  0
 43 66  1  0
 44 67  1  0
 44 68  1  0
 44 69  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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.130  -4.324   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.810  -5.831   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.346  -6.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.201  -5.276   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.025  -7.813   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0      -2.705  -9.319   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -1.519  -7.493   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      -4.532  -8.133   0.000  0.00  0.00           F+0
HETATM   19  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.771  -1.312   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.091   0.195   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.946   1.225   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.482   0.749   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.697  -1.233   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.553  -0.202   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0      -5.267   2.732   0.000  0.00  0.00           F+0
HETATM   28  C   UNK     0      -7.556   0.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.876   2.177   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.700  -0.360   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.798  -4.324   0.000  0.00  0.00           C+0
HETATM   38  F   UNK     0       8.942  -5.355   0.000  0.00  0.00           F+0
HETATM   39  F   UNK     0       6.767  -5.469   0.000  0.00  0.00           F+0
HETATM   40  F   UNK     0       8.828  -3.180   0.000  0.00  0.00           F+0
HETATM   41  C   UNK     0       6.149   0.749   0.000  0.00  0.00           C+0
HETATM   42  F   UNK     0       6.469   2.256   0.000  0.00  0.00           F+0
HETATM   43  F   UNK     0       7.656   0.429   0.000  0.00  0.00           F+0
HETATM   44  F   UNK     0       4.643   1.069   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   10   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   21   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    3   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   33   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0248376
HETATM    1  C1  UNL     1      -5.801  -2.905   1.617  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.884  -2.199   0.913  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.794  -1.007   0.273  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.896  -0.176   0.287  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.812   1.034  -0.375  1.00  0.00           C  
HETATM    6  F1  UNL     1      -6.912   1.833  -0.383  1.00  0.00           F  
HETATM    7  C5  UNL     1      -4.678   1.431  -1.031  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.551   2.783  -1.609  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.625   2.952  -2.751  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.949   3.708  -0.481  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.592   0.557  -1.009  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.581  -0.644  -0.391  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.517  -1.612  -0.226  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.818  -2.949  -0.230  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.908  -3.938   0.111  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.649  -3.567   0.474  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.417  -4.532   0.895  1.00  0.00           C  
HETATM   18  F2  UNL     1       0.166  -5.783   0.375  1.00  0.00           F  
HETATM   19  F3  UNL     1       0.440  -4.540   2.293  1.00  0.00           F  
HETATM   20  F4  UNL     1       1.621  -4.020   0.474  1.00  0.00           F  
HETATM   21  C16 UNL     1      -0.293  -2.244   0.495  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.240  -1.235   0.129  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.834   0.163   0.015  1.00  0.00           C  
HETATM   24  N1  UNL     1       0.531   0.392   0.394  1.00  0.00           N  
HETATM   25  C19 UNL     1       0.986   0.629   1.716  1.00  0.00           C  
HETATM   26  O2  UNL     1       0.284   0.576   2.785  1.00  0.00           O  
HETATM   27  O3  UNL     1       2.317   0.937   1.709  1.00  0.00           O  
HETATM   28  C20 UNL     1       2.696   1.304   0.369  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.147   1.139   0.287  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.893   1.532   1.434  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.234   1.420   1.496  1.00  0.00           C  
HETATM   32  C24 UNL     1       6.991   1.875   2.715  1.00  0.00           C  
HETATM   33  F5  UNL     1       8.288   1.448   2.618  1.00  0.00           F  
HETATM   34  F6  UNL     1       6.427   1.449   3.877  1.00  0.00           F  
HETATM   35  F7  UNL     1       6.996   3.265   2.699  1.00  0.00           F  
HETATM   36  C25 UNL     1       6.900   0.901   0.406  1.00  0.00           C  
HETATM   37  C26 UNL     1       6.238   0.503  -0.726  1.00  0.00           C  
HETATM   38  C27 UNL     1       6.982  -0.084  -1.901  1.00  0.00           C  
HETATM   39  F8  UNL     1       6.094  -0.686  -2.780  1.00  0.00           F  
HETATM   40  F9  UNL     1       7.726   0.881  -2.552  1.00  0.00           F  
HETATM   41  F10 UNL     1       7.831  -1.066  -1.451  1.00  0.00           F  
HETATM   42  C28 UNL     1       4.844   0.638  -0.764  1.00  0.00           C  
HETATM   43  C29 UNL     1       1.747   0.572  -0.448  1.00  0.00           C  
HETATM   44  C30 UNL     1       2.161  -0.639  -1.178  1.00  0.00           C  
HETATM   45  H1  UNL     1      -6.625  -3.257   0.914  1.00  0.00           H  
HETATM   46  H2  UNL     1      -6.359  -2.334   2.397  1.00  0.00           H  
HETATM   47  H3  UNL     1      -5.414  -3.890   2.035  1.00  0.00           H  
HETATM   48  H4  UNL     1      -6.814  -0.436   0.809  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.552   3.196  -1.811  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.011   3.883  -2.599  1.00  0.00           H  
HETATM   51  H7  UNL     1      -2.983   2.093  -2.983  1.00  0.00           H  
HETATM   52  H8  UNL     1      -4.264   3.242  -3.650  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.842   3.498  -0.415  1.00  0.00           H  
HETATM   54  H10 UNL     1      -4.197   4.740  -0.655  1.00  0.00           H  
HETATM   55  H11 UNL     1      -4.410   3.339   0.433  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.738   0.853  -1.538  1.00  0.00           H  
HETATM   57  H13 UNL     1      -3.809  -3.308  -0.529  1.00  0.00           H  
HETATM   58  H14 UNL     1      -2.187  -4.968   0.123  1.00  0.00           H  
HETATM   59  H15 UNL     1       0.697  -1.947   0.795  1.00  0.00           H  
HETATM   60  H16 UNL     1      -0.779   0.393  -1.121  1.00  0.00           H  
HETATM   61  H17 UNL     1      -1.525   0.873   0.499  1.00  0.00           H  
HETATM   62  H18 UNL     1       2.530   2.437   0.282  1.00  0.00           H  
HETATM   63  H19 UNL     1       4.284   1.943   2.267  1.00  0.00           H  
HETATM   64  H20 UNL     1       7.981   0.797   0.474  1.00  0.00           H  
HETATM   65  H21 UNL     1       4.404   0.349  -1.704  1.00  0.00           H  
HETATM   66  H22 UNL     1       1.318   1.287  -1.261  1.00  0.00           H  
HETATM   67  H23 UNL     1       2.455  -0.376  -2.251  1.00  0.00           H  
HETATM   68  H24 UNL     1       1.264  -1.304  -1.404  1.00  0.00           H  
HETATM   69  H25 UNL     1       2.955  -1.197  -0.679  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   48
CONECT    5    6    7    7
CONECT    7    8   11
CONECT    8    9   10   49
CONECT    9   50   51   52
CONECT   10   53   54   55
CONECT   11   12   12   56
CONECT   12   13
CONECT   13   14   14   22
CONECT   14   15   57
CONECT   15   16   16   58
CONECT   16   17   21
CONECT   17   18   19   20
CONECT   21   22   22   59
CONECT   22   23
CONECT   23   24   60   61
CONECT   24   25   43
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   43   62
CONECT   29   30   30   42
CONECT   30   31   63
CONECT   31   32   36   36
CONECT   32   33   34   35
CONECT   36   37   64
CONECT   37   38   42   42
CONECT   38   39   40   41
CONECT   42   65
CONECT   43   44   66
CONECT   44   67   68   69
END

HMDB0248376
     RDKit          3D
Anacetrapib
 69 72  0  0  0  0  0  0  0  0999 V2000
   -5.8011   -2.9050    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842   -2.1992    0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -1.0075    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8960   -0.1764    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122    1.0342   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9124    1.8330   -0.3833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    1.4310   -1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    2.7832   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    2.9519   -2.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491    3.7085   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920    0.5566   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -0.6443   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -1.6116   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -2.9492   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -3.9383    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -3.5666    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -4.5324    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -5.7833    0.3747 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -4.5397    2.2928 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -4.0200    0.4737 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -2.2437    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -1.2354    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    0.1632    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    0.3917    0.3940 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    0.6294    1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836    0.5758    2.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    0.9374    1.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    1.3040    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    1.1388    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933    1.5320    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2338    1.4198    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    1.8755    2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    1.4477    2.6185 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270    1.4492    3.8771 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958    3.2649    2.6986 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8996    0.9010    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380    0.5035   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9818   -0.0842   -1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942   -0.6856   -2.7795 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7257    0.8806   -2.5518 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -1.0662   -1.4514 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    0.6378   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.5716   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -0.6392   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6254   -3.2571    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3592   -2.3337    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -3.8900    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8141   -0.4365    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    3.1963   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    3.8829   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834    2.0925   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    3.2425   -3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416    3.4977   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966    4.7399   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    3.3392    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    0.8531   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -3.3084   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -4.9677    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -1.9469    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    0.3928   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.8726    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    2.4369    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844    1.9433    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806    0.7967    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    0.3488   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    1.2874   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -0.3762   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -1.3038   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -1.1966   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 31 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 37 42  2  0
 28 43  1  0
 43 44  1  0
 12  3  1  0
 22 13  1  0
 43 24  1  0
 42 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 14 57  1  0
 15 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 28 62  1  0
 30 63  1  0
 36 64  1  0
 42 65  1  0
 43 66  1  0
 44 67  1  0
 44 68  1  0
 44 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Anacetrapib	MeSH

Chemical Formula

C₃₀H₂₅F₁₀NO₃

Average Molecular Weight

637.518

Monoisotopic Molecular Weight

637.167475299

IUPAC Name

5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-2'-methoxy-5'-(propan-2-yl)-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one

Traditional Name

anacetrapib

CAS Registry Number

Not Available

SMILES

COC1=CC(F)=C(C=C1C1=C(CN2C(C)C(OC2=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C(C=C1)C(F)(F)F)C(C)C

InChI Identifier

InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3

InChI Key

MZZLGJHLQGUVPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Trifluoromethylbenzene
Cumene
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Oxazolidinone
Oxazolidine
Carbamic acid ester
Tertiary amine
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organohalogen compound
Organofluoride
Alkyl fluoride
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organonitrogen compound
Alkyl halide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0248376)

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	6.77	ALOGPS
logP	9.3	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	141.16 m³·mol⁻¹	ChemAxon
Polarizability	53.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	234.409	30932474
DeepCCS	[M-H]-	232.584	30932474
DeepCCS	[M-2H]-	265.826	30932474
DeepCCS	[M+Na]+	240.044	30932474
AllCCS	[M+H]+	233.9	32859911
AllCCS	[M+H-H2O]+	232.9	32859911
AllCCS	[M+NH4]+	234.9	32859911
AllCCS	[M+Na]+	235.1	32859911
AllCCS	[M-H]-	180.8	32859911
AllCCS	[M+Na-2H]-	180.5	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anacetrapib	COC1=CC(F)=C(C=C1C1=C(CN2C(C)C(OC2=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C(C=C1)C(F)(F)F)C(C)C	3035.6	Standard polar	33892256
Anacetrapib	COC1=CC(F)=C(C=C1C1=C(CN2C(C)C(OC2=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C(C=C1)C(F)(F)F)C(C)C	3068.5	Standard non polar	33892256
Anacetrapib	COC1=CC(F)=C(C=C1C1=C(CN2C(C)C(OC2=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C(C=C1)C(F)(F)F)C(C)C	2871.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anacetrapib 10V, Positive-QTOF	splash10-000i-0001009000-d97f907f5b12321fd6ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anacetrapib 20V, Positive-QTOF	splash10-000i-0002019000-420e258d3c8856fb8802	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anacetrapib 40V, Positive-QTOF	splash10-0a4i-0079000000-7b8fd5d8bdc2605e6873	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anacetrapib 10V, Negative-QTOF	splash10-000i-0000019000-11a3e67ae00d0bfd9200	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anacetrapib 20V, Negative-QTOF	splash10-03dr-0044009000-f6ad3a1dae4d12419979	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anacetrapib 40V, Negative-QTOF	splash10-00lr-2095117000-52d151e02dfbf66bbadf	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

29394201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Anacetrapib

METLIN ID

Not Available

PubChem Compound

49849451

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 Anacetrapib (HMDB0248376)

MOL for HMDB0248376 (Anacetrapib)

3D MOL for HMDB0248376 (Anacetrapib)

3D SDF for HMDB0248376 (Anacetrapib)

3D-SDF for HMDB0248376 (Anacetrapib)

PDB for HMDB0248376 (Anacetrapib)

3D PDB for HMDB0248376 (Anacetrapib)

SMILES for HMDB0248376 (Anacetrapib)

INCHI for HMDB0248376 (Anacetrapib)

Structure for HMDB0248376 (Anacetrapib)

3D Structure for HMDB0248376 (Anacetrapib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra