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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:22:37 UTC

Update Date

2021-09-26 23:17:18 UTC

HMDB ID

HMDB0259628

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hyzetimibe

Description

Hyzetimibe belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring. Based on a literature review a significant number of articles have been published on Hyzetimibe. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hyzetimibe is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hyzetimibe 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

  Mrv1652309122100222D          

 31 34  0  0  0  0            999 V2000
   -1.9341   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -4.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -3.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030   -3.1792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.3932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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
  9 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END

HMDB0259628
     RDKit          3D
Hyzetimibe
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.9139   -0.4017   -3.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.2515   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -0.7391   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.0973   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -0.3432   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.4065    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    1.7705    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    1.9057    1.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -0.0579    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -1.3126    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223   -1.7620    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -0.9012    3.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989   -1.3144    4.1067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861    0.3774    3.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780    0.7638    2.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -0.2874   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -1.3710   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -2.6276    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -3.6095    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -3.3645    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -4.3792    1.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -2.1151    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -1.1505    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    0.5060   -1.7425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    1.5706   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    1.4313   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    2.4543   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    3.6309   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    4.6381   -1.7350 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    3.7503   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    2.7328   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.7927   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    1.1548   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.2546   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.3691   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    2.5099    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    2.1253   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    2.8092    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -2.0577    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   -2.7583    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    1.0297    4.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    1.7514    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.4285    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -2.8497   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -4.5818    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -4.5071    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -1.9656    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -0.1794    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.5377   -2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746    2.3511   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    4.6864   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    2.8849   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24  2  1  0
 31 25  1  0
 15  9  1  0
 23 17  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
 31 52  1  0
M  END

  Mrv1652309122100222D          

 31 34  0  0  0  0            999 V2000
   -1.9341   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -4.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -3.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030   -3.1792    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.3932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197    0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  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
  9 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259628

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(=CCC1C(N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H21F2NO3/c26-19-6-1-16(2-7-19)18(15-29)5-14-23-24(17-3-12-22(30)13-4-17)28(25(23)31)21-10-8-20(27)9-11-21/h1-13,23-24,29-30H,14-15H2

> <INCHI_KEY>
HEHHPZYUXSFAPV-UHFFFAOYSA-N

> <FORMULA>
C25H21F2NO3

> <MOLECULAR_WEIGHT>
421.444

> <EXACT_MASS>
421.148949866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.21309829398574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-4-hydroxybut-2-en-1-yl]-4-(4-hydroxyphenyl)azetidin-2-one

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.529340786999999

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.073800974803675

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.484294200136043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.766272717317775

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
114.51950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-4-hydroxybut-2-en-1-yl]-4-(4-hydroxyphenyl)azetidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259628
     RDKit          3D
Hyzetimibe
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.9139   -0.4017   -3.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.2515   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -0.7391   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.0973   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -0.3432   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.4065    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    1.7705    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    1.9057    1.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -0.0579    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -1.3126    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223   -1.7620    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -0.9012    3.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989   -1.3144    4.1067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861    0.3774    3.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780    0.7638    2.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -0.2874   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -1.3710   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -2.6276    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -3.6095    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -3.3645    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -4.3792    1.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -2.1151    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -1.1505    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    0.5060   -1.7425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    1.5706   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    1.4313   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    2.4543   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    3.6309   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    4.6381   -1.7350 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    3.7503   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    2.7328   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.7927   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    1.1548   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.2546   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.3691   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    2.5099    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    2.1253   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    2.8092    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -2.0577    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   -2.7583    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    1.0297    4.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    1.7514    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.4285    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -2.8497   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -4.5818    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -4.5071    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -1.9656    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -0.1794    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.5377   -2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746    2.3511   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    4.6864   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    2.8849   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24  2  1  0
 31 25  1  0
 15  9  1  0
 23 17  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.610  -2.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.610  -0.996   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.277  -0.226   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.943  -0.996   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.943  -2.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.277  -3.306   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.277  -4.846   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.188  -5.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.277  -7.023   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.277  -8.563   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -3.366  -5.934   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.906  -5.934   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.676  -7.268   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.216  -7.268   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.986  -5.934   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.216  -4.601   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.676  -4.601   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0      -9.526  -5.934   0.000  0.00  0.00           F+0
HETATM   19  C   UNK     0       0.352  -5.934   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.122  -4.601   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.662  -4.601   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.432  -5.934   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.972  -5.934   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.432  -3.267   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.662  -1.933   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.432  -0.600   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.972  -0.600   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.742  -1.933   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.972  -3.267   0.000  0.00  0.00           C+0
HETATM   30  F   UNK     0       5.742   0.734   0.000  0.00  0.00           F+0
HETATM   31  O   UNK     0      -2.277   1.314   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    7   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19    8   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31    3                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0259628
HETATM    1  O1  UNL     1       0.914  -0.402  -3.937  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.761  -0.252  -2.700  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.176  -0.739  -1.656  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.444   0.097  -1.702  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.418  -0.343  -0.682  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.783   0.407   0.293  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.256   1.771   0.476  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.592   1.906   1.708  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.747  -0.058   1.282  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.285  -1.313   1.235  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.222  -1.762   2.184  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.604  -0.901   3.192  1.00  0.00           C  
HETATM   13  F1  UNL     1      -6.499  -1.314   4.107  1.00  0.00           F  
HETATM   14  C11 UNL     1      -5.086   0.377   3.279  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.178   0.764   2.330  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.850  -0.287  -0.684  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.687  -1.371  -0.124  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.155  -2.628   0.111  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.984  -3.609   0.637  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.311  -3.365   0.928  1.00  0.00           C  
HETATM   21  O3  UNL     1       4.106  -4.379   1.455  1.00  0.00           O  
HETATM   22  C18 UNL     1       3.859  -2.115   0.699  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.037  -1.150   0.180  1.00  0.00           C  
HETATM   24  N1  UNL     1       1.486   0.506  -1.743  1.00  0.00           N  
HETATM   25  C20 UNL     1       2.423   1.571  -1.731  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.598   1.431  -2.398  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.549   2.454  -2.414  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.291   3.631  -1.738  1.00  0.00           C  
HETATM   29  F2  UNL     1       5.192   4.638  -1.735  1.00  0.00           F  
HETATM   30  C24 UNL     1       3.086   3.750  -1.065  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.146   2.733  -1.053  1.00  0.00           C  
HETATM   32  H1  UNL     1      -0.447  -1.793  -1.719  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.301   1.155  -1.817  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.934  -0.255  -2.688  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.849  -1.369  -0.773  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.106   2.510   0.466  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.562   2.125  -0.281  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.185   2.809   1.697  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.052  -2.058   0.490  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.640  -2.758   2.134  1.00  0.00           H  
HETATM   41  H10 UNL     1      -5.407   1.030   4.083  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.786   1.751   2.403  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.460   0.428   0.084  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.134  -2.850  -0.100  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.524  -4.582   0.806  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.175  -4.507   2.475  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.898  -1.966   0.940  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.460  -0.179   0.002  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.871   0.538  -2.951  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.475   2.351  -2.936  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.905   4.686  -0.541  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.224   2.885  -0.510  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4   16   32
CONECT    4    5   33   34
CONECT    5    6    6   35
CONECT    6    7    9
CONECT    7    8   36   37
CONECT    8   38
CONECT    9   10   10   15
CONECT   10   11   39
CONECT   11   12   12   40
CONECT   12   13   14
CONECT   14   15   15   41
CONECT   15   42
CONECT   16   17   24   43
CONECT   17   18   18   23
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   22
CONECT   21   46
CONECT   22   23   23   47
CONECT   23   48
CONECT   24   25
CONECT   25   26   26   31
CONECT   26   27   49
CONECT   27   28   28   50
CONECT   28   29   30
CONECT   30   31   31   51
CONECT   31   52
END

HMDB0259628
     RDKit          3D
Hyzetimibe
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.9139   -0.4017   -3.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611   -0.2515   -2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -0.7391   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.0973   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -0.3432   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.4065    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    1.7705    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    1.9057    1.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -0.0579    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2851   -1.3126    1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223   -1.7620    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6042   -0.9012    3.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4989   -1.3144    4.1067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861    0.3774    3.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780    0.7638    2.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -0.2874   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -1.3710   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -2.6276    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -3.6095    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -3.3645    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -4.3792    1.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -2.1151    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -1.1505    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    0.5060   -1.7425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    1.5706   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983    1.4313   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    2.4543   -2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    3.6309   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    4.6381   -1.7350 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    3.7503   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    2.7328   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -1.7927   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    1.1548   -1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.2546   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.3691   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    2.5099    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    2.1253   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    2.8092    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -2.0577    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   -2.7583    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    1.0297    4.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861    1.7514    2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.4285    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -2.8497   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -4.5818    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -4.5071    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -1.9656    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -0.1794    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.5377   -2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746    2.3511   -2.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    4.6864   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    2.8849   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24  2  1  0
 31 25  1  0
 15  9  1  0
 23 17  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
 30 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₁F₂NO₃

Average Molecular Weight

421.444

Monoisotopic Molecular Weight

421.148949866

IUPAC Name

1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-4-hydroxybut-2-en-1-yl]-4-(4-hydroxyphenyl)azetidin-2-one

Traditional Name

1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-4-hydroxybut-2-en-1-yl]-4-(4-hydroxyphenyl)azetidin-2-one

CAS Registry Number

Not Available

SMILES

OCC(=CCC1C(N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C25H21F2NO3/c26-19-6-1-16(2-7-19)18(15-29)5-14-23-24(17-3-12-22(30)13-4-17)28(25(23)31)21-10-8-20(27)9-11-21/h1-13,23-24,29-30H,14-15H2

InChI Key

HEHHPZYUXSFAPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Monobactams

Alternative Parents

Substituents

Monobactam
2-phenylazetidine
1-phenylazetidine
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Halobenzene
Fluorobenzene
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Tertiary carboxylic acid amide
Carboxamide group
Azetidine
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alcohol
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 (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	4.65	ALOGPS
logP	4.53	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.77 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.52 m³·mol⁻¹	ChemAxon
Polarizability	43.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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+H]+	207.05	30932474
DeepCCS	[M-H]-	204.655	30932474
DeepCCS	[M-2H]-	237.622	30932474
DeepCCS	[M+Na]+	213.019	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hyzetimibe	OCC(=CCC1C(N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1	4925.6	Standard polar	33892256
Hyzetimibe	OCC(=CCC1C(N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1	3378.7	Standard non polar	33892256
Hyzetimibe	OCC(=CCC1C(N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1	3589.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hyzetimibe GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0449200000-717884518a55720dfee7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyzetimibe GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyzetimibe GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyzetimibe GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyzetimibe GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyzetimibe GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyzetimibe GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hyzetimibe GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75582712

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 Hyzetimibe (HMDB0259628)

MOL for HMDB0259628 (Hyzetimibe)

3D MOL for HMDB0259628 (Hyzetimibe)

3D SDF for HMDB0259628 (Hyzetimibe)

3D-SDF for HMDB0259628 (Hyzetimibe)

PDB for HMDB0259628 (Hyzetimibe)

3D PDB for HMDB0259628 (Hyzetimibe)

SMILES for HMDB0259628 (Hyzetimibe)

INCHI for HMDB0259628 (Hyzetimibe)

Structure for HMDB0259628 (Hyzetimibe)

3D Structure for HMDB0259628 (Hyzetimibe)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra