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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:59:55 UTC

Update Date

2021-09-26 23:00:25 UTC

HMDB ID

HMDB0249486

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid

Description

(R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid, also known as 5-(6-carboxyhexyl)-1-(3-cyclohexyl-3-hydroxypropyl)hydantoin or BW 245C, (r*,s*)-(+-), belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Based on a literature review very few articles have been published on (R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r-(r*,s*))-3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid 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

  Mrv1652309112106002D          

 26 27  0  0  0  0            999 V2000
   -3.0725    2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    3.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    3.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    4.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    3.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    4.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    2.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    2.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    2.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889    5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179    5.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    4.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END

HMDB0249486
     RDKit          3D
(R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptano...
 58 59  0  0  0  0  0  0  0  0999 V2000
   -7.6280    0.5447   -1.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2838   -0.0971   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4511   -0.7293   -1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8734   -0.1871    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419    0.4493    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768   -0.2604   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    0.3901    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.3843   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    0.0621   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.0506    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.6728    1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    0.2029    2.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    2.0616    1.5457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    2.0447    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    3.0469    0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.6981    0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.0903    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -0.3059    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.9705    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -2.1694    0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -0.1857    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -1.1842    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216   -0.5697    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -0.0868   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    1.0474   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    0.6131   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4119   -1.6764   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7332   -1.2822    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6616    0.2137    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493    1.5240    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    0.4532    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.1438   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -1.3084    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    0.3720    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    1.4245   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.4795   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -1.4494   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -0.5391   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    1.1147   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -1.0752    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    2.8710    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.7016   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -0.8508   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.5549    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -1.0187    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.3905    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856   -2.8854    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    0.5038    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633   -1.9492   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726   -1.6666    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    0.2876    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -1.3677    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499   -0.9243   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    0.2928   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    1.7877   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    1.5538   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727    0.0417   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    1.5670   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 10  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
M  END

  Mrv1652309112106002D          

 26 27  0  0  0  0            999 V2000
   -3.0725    2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    3.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    3.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    4.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840    3.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    4.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    2.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    2.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    2.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889    5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    5.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179    5.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    4.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    4.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249486

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCN1C(CCCCCCC(O)=O)C(=O)NC1=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)

> <INCHI_KEY>
ZIDQIOZJEJFMOH-UHFFFAOYSA-N

> <FORMULA>
C19H32N2O5

> <MOLECULAR_WEIGHT>
368.474

> <EXACT_MASS>
368.231122138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.424092563170554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.311251860666666

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.193890716466612

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.301260173528766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8386770446505167

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
96.204

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249486
     RDKit          3D
(R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptano...
 58 59  0  0  0  0  0  0  0  0999 V2000
   -7.6280    0.5447   -1.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2838   -0.0971   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4511   -0.7293   -1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8734   -0.1871    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419    0.4493    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768   -0.2604   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    0.3901    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.3843   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    0.0621   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.0506    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.6728    1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    0.2029    2.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    2.0616    1.5457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    2.0447    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    3.0469    0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.6981    0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.0903    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -0.3059    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.9705    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -2.1694    0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -0.1857    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -1.1842    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216   -0.5697    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -0.0868   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    1.0474   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    0.6131   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4119   -1.6764   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7332   -1.2822    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6616    0.2137    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493    1.5240    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    0.4532    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.1438   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -1.3084    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    0.3720    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    1.4245   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.4795   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -1.4494   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -0.5391   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    1.1147   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -1.0752    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    2.8710    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.7016   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -0.8508   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.5549    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -1.0187    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.3905    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856   -2.8854    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    0.5038    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633   -1.9492   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726   -1.6666    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    0.2876    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -1.3677    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499   -0.9243   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    0.2928   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    1.7877   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    1.5538   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727    0.0417   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    1.5670   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 10  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  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      -5.735   3.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.056   5.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.911   6.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.446   5.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.126   4.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.271   3.401   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.302   6.968   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.837   6.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.307   7.523   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.772   7.047   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.018   7.952   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.263   7.047   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.728   7.523   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.788   5.582   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.248   5.582   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.342   4.336   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.018   9.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.351  10.262   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.685   9.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.019  10.262   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.352   9.492   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.686  10.262   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.020   9.492   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.353  10.262   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.020   7.952   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.622   8.474   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    7                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0249486
HETATM    1  O1  UNL     1      -7.628   0.545  -1.915  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.284  -0.097  -1.063  1.00  0.00           C  
HETATM    3  O2  UNL     1      -9.451  -0.729  -1.546  1.00  0.00           O  
HETATM    4  C2  UNL     1      -7.873  -0.187   0.331  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.542   0.449   0.574  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.477  -0.260  -0.190  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.095   0.390   0.077  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.116  -0.384  -0.727  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.708   0.062  -0.669  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.023  -0.051   0.626  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.533   0.673   1.785  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.129   0.203   2.765  1.00  0.00           O  
HETATM   13  N1  UNL     1      -1.184   2.062   1.546  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.029   2.045   0.676  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.574   3.047   0.242  1.00  0.00           O  
HETATM   16  N2  UNL     1       0.280   0.698   0.416  1.00  0.00           N  
HETATM   17  C11 UNL     1       1.522   0.090   0.027  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.291  -0.306   1.236  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.591  -0.971   1.080  1.00  0.00           C  
HETATM   20  O5  UNL     1       3.524  -2.169   0.348  1.00  0.00           O  
HETATM   21  C14 UNL     1       4.782  -0.186   0.649  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.937  -1.184   0.610  1.00  0.00           C  
HETATM   23  C16 UNL     1       7.222  -0.570   0.169  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.990  -0.087  -1.270  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.021   1.047  -1.149  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.679   0.613  -0.586  1.00  0.00           C  
HETATM   27  H1  UNL     1      -9.412  -1.676  -1.926  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.733  -1.282   0.597  1.00  0.00           H  
HETATM   29  H3  UNL     1      -8.662   0.214   1.031  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.649   1.524   0.241  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.341   0.453   1.682  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.637  -0.144  -1.268  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.439  -1.308   0.158  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.997   0.372   1.143  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.220   1.424  -0.351  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.486  -0.480  -1.792  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.127  -1.449  -0.340  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.147  -0.539  -1.474  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.592   1.115  -1.096  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.684  -1.075   0.887  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.679   2.871   1.933  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.063   0.702  -0.719  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.259  -0.851  -0.565  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.420   0.555   1.938  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.630  -1.019   1.830  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.811  -1.391   2.153  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.086  -2.885   0.734  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.048   0.504   1.509  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.663  -1.949  -0.146  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.973  -1.667   1.593  1.00  0.00           H  
HETATM   51  H25 UNL     1       7.460   0.288   0.799  1.00  0.00           H  
HETATM   52  H26 UNL     1       7.990  -1.368   0.190  1.00  0.00           H  
HETATM   53  H27 UNL     1       6.550  -0.924  -1.856  1.00  0.00           H  
HETATM   54  H28 UNL     1       7.911   0.293  -1.731  1.00  0.00           H  
HETATM   55  H29 UNL     1       6.448   1.788  -0.440  1.00  0.00           H  
HETATM   56  H30 UNL     1       5.813   1.554  -2.113  1.00  0.00           H  
HETATM   57  H31 UNL     1       4.173   0.042  -1.364  1.00  0.00           H  
HETATM   58  H32 UNL     1       4.164   1.567  -0.354  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   16   40
CONECT   11   12   12   13
CONECT   13   14   41
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   42   43
CONECT   18   19   44   45
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22   26   48
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25   53   54
CONECT   25   26   55   56
CONECT   26   57   58
END

HMDB0249486
     RDKit          3D
(R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptano...
 58 59  0  0  0  0  0  0  0  0999 V2000
   -7.6280    0.5447   -1.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2838   -0.0971   -1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4511   -0.7293   -1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8734   -0.1871    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419    0.4493    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768   -0.2604   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    0.3901    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.3843   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    0.0621   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.0506    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.6728    1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    0.2029    2.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    2.0616    1.5457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    2.0447    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    3.0469    0.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.6981    0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.0903    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -0.3059    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.9705    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -2.1694    0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -0.1857    0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -1.1842    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216   -0.5697    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -0.0868   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    1.0474   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    0.6131   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4119   -1.6764   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7332   -1.2822    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6616    0.2137    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6493    1.5240    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    0.4532    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366   -0.1438   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390   -1.3084    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    0.3720    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202    1.4245   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.4795   -1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267   -1.4494   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -0.5391   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    1.1147   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838   -1.0752    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    2.8710    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.7016   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -0.8508   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    0.5549    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -1.0187    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.3905    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0856   -2.8854    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    0.5038    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633   -1.9492   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726   -1.6666    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    0.2876    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -1.3677    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499   -0.9243   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    0.2928   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    1.7877   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    1.5538   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727    0.0417   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    1.5670   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 10  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid	ChEBI
3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoate	Generator
(R-(R,s))-3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoate	Generator
7-[3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoate	HMDB
5-(6-Carboxyhexyl)-1-(3-cyclohexyl-3-hydroxypropyl)hydantoin	HMDB
BW 245C, (R,s)-(+-)	HMDB
BW-245C	HMDB

Chemical Formula

C₁₉H₃₂N₂O₅

Average Molecular Weight

368.474

Monoisotopic Molecular Weight

368.231122138

IUPAC Name

7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid

Traditional Name

7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid

CAS Registry Number

Not Available

SMILES

OC(CCN1C(CCCCCCC(O)=O)C(=O)NC1=O)C1CCCCC1

InChI Identifier

InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)

InChI Key

ZIDQIOZJEJFMOH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Imidazolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Imidazolyl carboxylic acid derivative
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Fatty acyl
3-imidazoline
Secondary alcohol
Carbonic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.21	ALOGPS
logP	2.31	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.94 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	96.2 m³·mol⁻¹	ChemAxon
Polarizability	41.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.267	30932474
DeepCCS	[M-H]-	185.909	30932474
DeepCCS	[M-2H]-	219.548	30932474
DeepCCS	[M+Na]+	194.786	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.9	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	191.7	32859911
AllCCS	[M+Na-2H]-	192.1	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid	OC(CCN1C(CCCCCCC(O)=O)C(=O)NC1=O)C1CCCCC1	4227.6	Standard polar	33892256
(R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid	OC(CCN1C(CCCCCCC(O)=O)C(=O)NC1=O)C1CCCCC1	3039.2	Standard non polar	33892256
(R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid	OC(CCN1C(CCCCCCC(O)=O)C(=O)NC1=O)C1CCCCC1	3161.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCC1C(=O)N([Si](C)(C)C)C(=O)N1CCC(O[Si](C)(C)C)C1CCCCC1	2964.3	Semi standard non polar	33892256
(R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCC1C(=O)N([Si](C)(C)C)C(=O)N1CCC(O[Si](C)(C)C)C1CCCCC1	3125.0	Standard non polar	33892256
(R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCC1C(=O)N([Si](C)(C)C)C(=O)N1CCC(O[Si](C)(C)C)C1CCCCC1	3676.8	Standard polar	33892256
(R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCC1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1CCC(O[Si](C)(C)C(C)(C)C)C1CCCCC1	3701.7	Semi standard non polar	33892256
(R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCC1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1CCC(O[Si](C)(C)C(C)(C)C)C1CCCCC1	3678.3	Standard non polar	33892256
(R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCC1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1CCC(O[Si](C)(C)C(C)(C)C)C1CCCCC1	3798.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f7c-3693000000-707d42d1cb9bce8e3372	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid 10V, Positive-QTOF	splash10-0ue9-0009000000-26f6acaf708f0e26367e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid 20V, Positive-QTOF	splash10-0fsi-1189000000-96b843c279b2c1fcbfd8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid 40V, Positive-QTOF	splash10-001i-9240000000-ffc461989083a15d4c30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid 10V, Negative-QTOF	splash10-014i-0009000000-351cc21cff2e2162634e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid 20V, Negative-QTOF	splash10-00kg-8039000000-d58175c7d8149d9df799	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid 40V, Negative-QTOF	splash10-014l-3029000000-924979b642ce1dad0dbb	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

106566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119304

PDB ID

Not Available

ChEBI ID

131502

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 (R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid (HMDB0249486)

MOL for HMDB0249486 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D MOL for HMDB0249486 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D SDF for HMDB0249486 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D-SDF for HMDB0249486 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

PDB for HMDB0249486 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D PDB for HMDB0249486 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

SMILES for HMDB0249486 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

INCHI for HMDB0249486 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

Structure for HMDB0249486 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D Structure for HMDB0249486 ((R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Showing metabocard for (R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid (HMDB0249486)

MOL for HMDB0249486 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D MOL for HMDB0249486 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D SDF for HMDB0249486 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D-SDF for HMDB0249486 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

PDB for HMDB0249486 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D PDB for HMDB0249486 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

SMILES for HMDB0249486 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

INCHI for HMDB0249486 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

Structure for HMDB0249486 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)

3D Structure for HMDB0249486 ((R-(R,S))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid)