Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:56:47 UTC

Update Date

2021-09-26 23:01:09 UTC

HMDB ID

HMDB0249980

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

Description

(3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review very few articles have been published on (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3r,5s)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic 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

  Mrv1652309112108572D          

 31 34  0  0  0  0            999 V2000
    2.9684   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    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
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

HMDB0249980
     RDKit          3D
(3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6...
 55 58  0  0  0  0  0  0  0  0999 V2000
    6.0021   -0.9571    1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    0.2300    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3053    0.8429    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.9483    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    0.0892    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    0.8446   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -1.0627   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -1.8596   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -2.9091   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.9898   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -0.7350   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.0317   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    0.7812   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    0.9537   -2.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    1.7449   -3.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    0.3279   -4.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    1.4596   -1.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    1.4560   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    2.1516   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    2.1252   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.3869    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776    0.6935    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    0.7102    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    0.0141    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -0.7429    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -0.2651    2.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -0.9556    3.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -2.1456    4.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -2.8519    5.2495 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -2.6279    3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.9291    1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    1.8406    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    1.4086   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    1.7502    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.2447    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    1.1962    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -0.7145   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -1.7023   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -2.2585    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -2.9151   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -0.6618   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -1.1914    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    1.4475   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    1.9036   -3.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    2.5624   -4.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.3941   -4.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    0.1835   -4.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    2.7180   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    2.6744   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373    1.3735    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    0.1084    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.6640    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.6024    4.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -3.5585    3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695   -2.3476    1.1021 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  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 12  1  0
 31 25  1  0
 16 14  1  0
 23 18  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
 31 55  1  0
M  END

  Mrv1652309112108572D          

 31 34  0  0  0  0            999 V2000
    2.9684   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    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
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249980

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC(O)C=CC1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)

> <INCHI_KEY>
VGYFMXBACGZSIL-UHFFFAOYSA-N

> <FORMULA>
C25H24FNO4

> <MOLECULAR_WEIGHT>
421.468

> <EXACT_MASS>
421.16893642

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.179112536149674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.9240361675412205

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.64928752610674

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.127096472813344

> <JCHEM_PKA_STRONGEST_BASIC>
4.857390763772056

> <JCHEM_POLAR_SURFACE_AREA>
90.65

> <JCHEM_REFRACTIVITY>
115.73919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249980
     RDKit          3D
(3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6...
 55 58  0  0  0  0  0  0  0  0999 V2000
    6.0021   -0.9571    1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    0.2300    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3053    0.8429    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.9483    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    0.0892    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    0.8446   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -1.0627   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -1.8596   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -2.9091   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.9898   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -0.7350   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.0317   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    0.7812   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    0.9537   -2.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    1.7449   -3.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    0.3279   -4.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    1.4596   -1.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    1.4560   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    2.1516   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    2.1252   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.3869    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776    0.6935    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    0.7102    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    0.0141    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -0.7429    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -0.2651    2.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -0.9556    3.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -2.1456    4.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -2.8519    5.2495 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -2.6279    3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.9291    1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    1.8406    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    1.4086   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    1.7502    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.2447    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    1.1962    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -0.7145   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -1.7023   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -2.2585    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -2.9151   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -0.6618   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -1.1914    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    1.4475   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    1.9036   -3.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    2.5624   -4.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.3941   -4.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    0.1835   -4.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    2.7180   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    2.6744   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373    1.3735    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    0.1084    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.6640    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.6024    4.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -3.5585    3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695   -2.3476    1.1021 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  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 12  1  0
 31 25  1  0
 16 14  1  0
 23 18  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
 31 55  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       5.541  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.771  -9.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334  -8.470   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0       1.334   0.770   0.000  0.00  0.00           F+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12    4   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18                                                            
CONECT   24   16                                                            
CONECT   25   12   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0249980
HETATM    1  O1  UNL     1       6.002  -0.957   1.067  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.032   0.230   0.709  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.305   0.843   0.685  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.816   0.948   0.335  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.594   0.089   0.333  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.448   0.845  -0.020  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.624  -1.063  -0.623  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.340  -1.860  -0.562  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.519  -2.909  -1.483  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.206  -0.990  -1.081  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.197  -0.735  -0.321  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.986   0.032  -0.527  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.235   0.781  -1.648  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.275   0.954  -2.745  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.844   1.745  -3.942  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.321   0.328  -4.048  1.00  0.00           C  
HETATM   17  N1  UNL     1      -2.415   1.460  -1.781  1.00  0.00           N  
HETATM   18  C13 UNL     1      -3.389   1.456  -0.874  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.565   2.152  -1.047  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.548   2.125  -0.098  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.349   1.387   1.049  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.178   0.693   1.223  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.163   0.710   0.264  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.994   0.014   0.439  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.854  -0.743   1.701  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.060  -0.265   2.717  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.931  -0.956   3.900  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.602  -2.146   4.087  1.00  0.00           C  
HETATM   29  F1  UNL     1      -1.491  -2.852   5.250  1.00  0.00           F  
HETATM   30  C24 UNL     1      -2.401  -2.628   3.066  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.525  -1.929   1.882  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.420   1.841   0.841  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.929   1.409  -0.681  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.632   1.750   1.091  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.426  -0.245   1.386  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.029   1.196   0.821  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.794  -0.715  -1.681  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.493  -1.702  -0.400  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.167  -2.259   0.421  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.743  -2.915  -2.073  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.333  -0.662  -2.068  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.253  -1.191   0.722  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.675   1.448  -2.409  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.945   1.904  -3.976  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.251   2.562  -4.340  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.061  -0.394  -4.389  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.671   0.183  -4.569  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.694   2.718  -1.949  1.00  0.00           H  
HETATM   49  H18 UNL     1      -6.492   2.674  -0.222  1.00  0.00           H  
HETATM   50  H19 UNL     1      -6.137   1.373   1.797  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.017   0.108   2.129  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.525   0.664   2.597  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.308  -0.602   4.724  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.920  -3.558   3.219  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.170  -2.348   1.102  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   32
CONECT    4    5   33   34
CONECT    5    6    7   35
CONECT    6   36
CONECT    7    8   37   38
CONECT    8    9   10   39
CONECT    9   40
CONECT   10   11   11   41
CONECT   11   12   42
CONECT   12   13   13   24
CONECT   13   14   17
CONECT   14   15   16   43
CONECT   15   16   44   45
CONECT   16   46   47
CONECT   17   18   18
CONECT   18   19   23
CONECT   19   20   20   48
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   23   51
CONECT   23   24   24
CONECT   24   25
CONECT   25   26   26   31
CONECT   26   27   52
CONECT   27   28   28   53
CONECT   28   29   30
CONECT   30   31   31   54
CONECT   31   55
END

HMDB0249980
     RDKit          3D
(3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6...
 55 58  0  0  0  0  0  0  0  0999 V2000
    6.0021   -0.9571    1.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    0.2300    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3053    0.8429    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.9483    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    0.0892    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    0.8446   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -1.0627   -0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -1.8596   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -2.9091   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.9898   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -0.7350   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.0317   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    0.7812   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    0.9537   -2.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    1.7449   -3.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212    0.3279   -4.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    1.4596   -1.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    1.4560   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    2.1516   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    2.1252   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494    1.3869    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776    0.6935    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    0.7102    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    0.0141    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -0.7429    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -0.2651    2.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -0.9556    3.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -2.1456    4.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -2.8519    5.2495 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -2.6279    3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.9291    1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    1.8406    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    1.4086   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    1.7502    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.2447    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    1.1962    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943   -0.7145   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -1.7023   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -2.2585    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -2.9151   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -0.6618   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -1.1914    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    1.4475   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    1.9036   -3.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    2.5624   -4.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.3941   -4.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    0.1835   -4.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940    2.7180   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    2.6744   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373    1.3735    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172    0.1084    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.6640    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.6024    4.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -3.5585    3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695   -2.3476    1.1021 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  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 12  1  0
 31 25  1  0
 16 14  1  0
 23 18  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
 31 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate	Generator
7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate	HMDB

Chemical Formula

C₂₅H₂₄FNO₄

Average Molecular Weight

421.468

Monoisotopic Molecular Weight

421.16893642

IUPAC Name

7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

Traditional Name

7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

CAS Registry Number

Not Available

SMILES

OC(CC(O)C=CC1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1)CC(O)=O

InChI Identifier

InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)

InChI Key

VGYFMXBACGZSIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
4-phenylpyridine
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Fluorobenzene
Halobenzene
Halogenated fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Hydroxy acid
Fatty acyl
Fatty acid
Benzenoid
Pyridine
Unsaturated fatty acid
Heteroaromatic compound
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Carboxylic acid derivative
Alcohol
Organic oxide
Organic oxygen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.75	ALOGPS
logP	2.92	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	4.86	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.65 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	115.74 m³·mol⁻¹	ChemAxon
Polarizability	44.18 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]+	198.722	30932474
DeepCCS	[M-H]-	196.364	30932474
DeepCCS	[M-2H]-	230.304	30932474
DeepCCS	[M+Na]+	205.533	30932474
AllCCS	[M+H]+	202.9	32859911
AllCCS	[M+H-H2O]+	200.5	32859911
AllCCS	[M+NH4]+	205.1	32859911
AllCCS	[M+Na]+	205.7	32859911
AllCCS	[M-H]-	202.5	32859911
AllCCS	[M+Na-2H]-	202.8	32859911
AllCCS	[M+HCOO]-	203.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid	OC(CC(O)C=CC1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1)CC(O)=O	5237.4	Standard polar	33892256
(3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid	OC(CC(O)C=CC1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1)CC(O)=O	2907.2	Standard non polar	33892256
(3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid	OC(CC(O)C=CC1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1)CC(O)=O	3491.2	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 - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-8149500000-7a528b44f7ab848deb48	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid GC-MS (TBDMS_3_1) - 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 - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid 10V, Positive-QTOF	splash10-00di-0002900000-42e039e37d97dfce014f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid 20V, Positive-QTOF	splash10-0f79-0039500000-6708d9472d2f46c7e47c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid 40V, Positive-QTOF	splash10-004j-0092000000-f3c8a3dc91828f12b900	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid 10V, Negative-QTOF	splash10-0kmi-0003900000-c6b2852d17b4214357bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid 20V, Negative-QTOF	splash10-08gi-1009000000-aa1023e8d4c1b9896a68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid 40V, Negative-QTOF	splash10-0016-7096200000-b42853c789ac3ac44e34	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

26470253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3025811

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 (3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (HMDB0249980)

MOL for HMDB0249980 ((3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid)

3D MOL for HMDB0249980 ((3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid)

3D SDF for HMDB0249980 ((3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid)

3D-SDF for HMDB0249980 ((3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid)

PDB for HMDB0249980 ((3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid)

3D PDB for HMDB0249980 ((3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid)

SMILES for HMDB0249980 ((3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid)

INCHI for HMDB0249980 ((3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid)

Structure for HMDB0249980 ((3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid)

3D Structure for HMDB0249980 ((3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra