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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:17:15 UTC

Update Date

2021-09-14 15:47:33 UTC

HMDB ID

HMDB0061083

Secondary Accession Numbers

HMDB61083

Metabolite Identification

Common Name

desbutyl-lumefantrine

Description

desbutyl-lumefantrine, also known as desbutyl benflumetol, belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Lumefantrine (or benflumetol) is an antimalarial drug. desbutyl-lumefantrine is a very strong basic compound (based on its pKa). desbutyl-lumefantrine is a metabolite of lumefantrine. It is only used in combination with artemether. The term 'co-artemether' is sometimes used to describe this combination.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07091309172D          

 31 34  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1256    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7395    3.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3805    3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9747   -0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6776    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1875    3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1308   -1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4424    4.4080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4663   -1.8305    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  2  0  0  0  0
 22 12  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  1  0  0  0  0
 25 24  1  0  0  0  0
 26 20  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 10  1  0  0  0  0
 30 15  1  0  0  0  0
 31 25  1  0  0  0  0
M  END

HMDB0061083
     RDKit          3D
desbutyl-lumefantrine
 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.9791    1.8058   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    0.7746   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255    1.3699    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    0.4162    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -0.0017    0.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.0621    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.6237    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -1.9920   -0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -0.7395    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    0.5647    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.4637    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    3.0904    1.6173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    1.1077    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.1612    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.0743    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -2.3361   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -3.5711   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -4.6119   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -4.4374   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -5.7762   -2.1184 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -3.2143   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -2.1849   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -0.7908   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -0.2748   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    1.0926   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    1.4387    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.7343    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    3.7169    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    5.3931    0.5026 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    3.3873   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    2.0917   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9238    1.3326   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587    2.3776   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2710    2.5354   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    0.5280   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6294   -0.1538   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923    2.3359    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2695    1.5417    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -0.4270    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    0.9804    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.2754   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -1.9285    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -0.8222    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -2.5593    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -1.2275   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    0.9327    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    1.8693    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -3.7406   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -5.5503   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -3.0604   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -0.9660   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    0.6974    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224    3.0215    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    4.1711   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452    1.7920   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 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
 15  9  1  0
 22 16  1  0
 31 25  1  0
 23 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 13 47  1  0
 17 48  1  0
 18 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
 31 55  1  0
M  END


  Mrv0541 07091309172D          

 31 34  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1256    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7395    3.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3805    3.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9747   -0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4227    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6776    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1875    3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1308   -1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4424    4.4080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4663   -1.8305    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  3  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  2  0  0  0  0
 22 12  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  1  0  0  0  0
 25 24  1  0  0  0  0
 26 20  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 10  1  0  0  0  0
 30 15  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061083

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCNCC(O)C1=CC(Cl)=CC2=C1C1=C(C=C(Cl)C=C1)\C2=C\C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11-

> <INCHI_KEY>
YLBUTQNEBVPTES-NHDPSOOVSA-N

> <FORMULA>
C26H24Cl3NO

> <MOLECULAR_WEIGHT>
472.834

> <EXACT_MASS>
471.092347516

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.365698550953084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(butylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl]ethan-1-ol

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
7.484311906333334

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.110574349565272

> <JCHEM_PKA_STRONGEST_BASIC>
9.720999497543625

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
141.64219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(butylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061083
     RDKit          3D
desbutyl-lumefantrine
 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.9791    1.8058   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    0.7746   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255    1.3699    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    0.4162    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -0.0017    0.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.0621    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.6237    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -1.9920   -0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -0.7395    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    0.5647    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.4637    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    3.0904    1.6173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    1.1077    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.1612    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.0743    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -2.3361   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -3.5711   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -4.6119   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -4.4374   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -5.7762   -2.1184 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -3.2143   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -2.1849   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -0.7908   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -0.2748   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    1.0926   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    1.4387    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.7343    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    3.7169    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    5.3931    0.5026 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    3.3873   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    2.0917   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9238    1.3326   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587    2.3776   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2710    2.5354   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    0.5280   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6294   -0.1538   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923    2.3359    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2695    1.5417    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -0.4270    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    0.9804    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.2754   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -1.9285    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -0.8222    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -2.5593    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -1.2275   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    0.9327    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    1.8693    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -3.7406   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -5.5503   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -3.0604   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -0.9660   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    0.6974    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224    3.0215    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    4.1711   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452    1.7920   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 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
 15  9  1  0
 22 16  1  0
 31 25  1  0
 23 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 13 47  1  0
 17 48  1  0
 18 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 30 54  1  0
 31 55  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.305   4.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.768   4.979   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.780   5.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.244   6.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.379  -1.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.753  -0.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.322   2.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.816  -0.764   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.798   3.834   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.750   6.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.911  -2.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.658   0.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.816   2.050   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.190   0.643   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0      23.226   8.228   0.000  0.00  0.00          Cl+0
HETATM   28 Cl   UNK     0      19.537  -3.417   0.000  0.00  0.00          Cl+0
HETATM   29 Cl   UNK     0      17.338   6.930   0.000  0.00  0.00          Cl+0
HETATM   30  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      14.671   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   10                                                       
CONECT    4    6   16                                                       
CONECT    5    7   16                                                       
CONECT    6    4   17                                                       
CONECT    7    5   17                                                       
CONECT    8    9   18                                                       
CONECT    9    8   20                                                       
CONECT   10    3   30                                                       
CONECT   11   16   21                                                       
CONECT   12   18   22                                                       
CONECT   13   19   23                                                       
CONECT   14   19   24                                                       
CONECT   15   25   30                                                       
CONECT   16    4    5   11                                                  
CONECT   17    6    7   27                                                  
CONECT   18    8   12   28                                                  
CONECT   19   13   14   29                                                  
CONECT   20    9   22   26                                                  
CONECT   21   11   22   23                                                  
CONECT   22   12   20   21                                                  
CONECT   23   13   21   26                                                  
CONECT   24   14   25   26                                                  
CONECT   25   15   24   31                                                  
CONECT   26   20   23   24                                                  
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   10   15                                                       
CONECT   31   25                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0061083
HETATM    1  C1  UNL     1      -6.979   1.806  -1.356  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.038   0.775  -0.769  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.426   1.370   0.487  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.497   0.416   1.158  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.364  -0.002   0.366  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.721  -1.062   1.077  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.486  -1.624   0.409  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.933  -1.992  -0.876  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.341  -0.739   0.445  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.514   0.565   0.926  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.520   1.464   0.997  1.00  0.00           C  
HETATM   12 CL1  UNL     1       0.228   3.090   1.617  1.00  0.00          CL  
HETATM   13  C10 UNL     1       1.793   1.108   0.591  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.993  -0.161   0.115  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.929  -1.074   0.047  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.470  -2.336  -0.472  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.924  -3.571  -0.751  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.716  -4.612  -1.252  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.056  -4.437  -1.480  1.00  0.00           C  
HETATM   20 CL2  UNL     1       4.001  -5.776  -2.118  1.00  0.00          CL  
HETATM   21  C17 UNL     1       3.606  -3.214  -1.205  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.842  -2.185  -0.714  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.199  -0.791  -0.343  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.391  -0.275  -0.491  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.729   1.093  -0.218  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.386   1.439   0.926  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.802   2.734   1.193  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.547   3.717   0.274  1.00  0.00           C  
HETATM   29 CL3  UNL     1       6.032   5.393   0.503  1.00  0.00          CL  
HETATM   30  C25 UNL     1       4.884   3.387  -0.888  1.00  0.00           C  
HETATM   31  C26 UNL     1       4.467   2.092  -1.156  1.00  0.00           C  
HETATM   32  H1  UNL     1      -7.924   1.333  -1.703  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.559   2.378  -2.192  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.271   2.535  -0.548  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.300   0.528  -1.535  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.629  -0.154  -0.544  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.992   2.336   0.224  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.270   1.542   1.191  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.052  -0.427   1.582  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.049   0.980   2.026  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.569  -0.275  -0.597  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.457  -1.928   1.080  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.560  -0.822   2.146  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.276  -2.559   1.011  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.840  -1.228  -1.502  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.474   0.933   1.275  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.531   1.869   0.705  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.119  -3.741  -0.571  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.197  -5.550  -1.444  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.653  -3.060  -1.381  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.179  -0.966  -0.855  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.613   0.697   1.692  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.322   3.022   2.095  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.682   4.171  -1.612  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.945   1.792  -2.050  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45
CONECT    9   10   10   15
CONECT   10   11   46
CONECT   11   12   13   13
CONECT   13   14   47
CONECT   14   15   15   23
CONECT   15   16
CONECT   16   17   17   22
CONECT   17   18   48
CONECT   18   19   19   49
CONECT   19   20   21
CONECT   21   22   22   50
CONECT   22   23
CONECT   23   24   24
CONECT   24   25   51
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

HMDB0061083
     RDKit          3D
desbutyl-lumefantrine
 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.9791    1.8058   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382    0.7746   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4255    1.3699    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968    0.4162    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -0.0017    0.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.0621    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.6237    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -1.9920   -0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -0.7395    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    0.5647    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.4637    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    3.0904    1.6173 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    1.1077    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.1612    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.0743    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -2.3361   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -3.5711   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -4.6119   -1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -4.4374   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -5.7762   -2.1184 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -3.2143   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -2.1849   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -0.7908   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -0.2748   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    1.0926   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    1.4387    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    2.7343    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474    3.7169    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323    5.3931    0.5026 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    3.3873   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    2.0917   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9238    1.3326   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587    2.3776   -2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2710    2.5354   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    0.5280   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6294   -0.1538   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923    2.3359    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2695    1.5417    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -0.4270    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    0.9804    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.2754   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -1.9285    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -0.8222    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -2.5593    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -1.2275   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    0.9327    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    1.8693    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -3.7406   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -5.5503   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6533   -3.0604   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -0.9660   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    0.6974    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224    3.0215    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    4.1711   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452    1.7920   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 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
 15  9  1  0
 22 16  1  0
 31 25  1  0
 23 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 13 47  1  0
 17 48  1  0
 18 49  1  0
 21 50  1  0
 24 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
Desbutyl benflumetol	HMDB
Desbutyl-benflumetol	HMDB
Desbutylbenflumetol	HMDB

Chemical Formula

C₂₆H₂₄Cl₃NO

Average Molecular Weight

472.834

Monoisotopic Molecular Weight

471.092347516

IUPAC Name

2-(butylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl]ethan-1-ol

Traditional Name

2-(butylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol

CAS Registry Number

Not Available

SMILES

CCCCNCC(O)C1=CC(Cl)=CC2=C1C1=C(C=C(Cl)C=C1)\C2=C\C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11-

InChI Key

YLBUTQNEBVPTES-NHDPSOOVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Aralkylamine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Organohalogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Aromatic alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Organochloride
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061083)
Liver (HMDB: HMDB0061083)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061083)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061083)

Cellular substructure

Cytoplasm (HMDB: HMDB0061083)
Membrane (HMDB: HMDB0061083)

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
Water Solubility	4.2e-05 g/L	ALOGPS
logP	6.95	ALOGPS
logP	7.48	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	14.11	ChemAxon
pKa (Strongest Basic)	9.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.64 m³·mol⁻¹	ChemAxon
Polarizability	51.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.906	30932474
DeepCCS	[M-H]-	210.51	30932474
DeepCCS	[M-2H]-	243.57	30932474
DeepCCS	[M+Na]+	218.976	30932474
AllCCS	[M+H]+	209.8	32859911
AllCCS	[M+H-H2O]+	207.7	32859911
AllCCS	[M+NH4]+	211.6	32859911
AllCCS	[M+Na]+	212.2	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
desbutyl-lumefantrine	CCCCNCC(O)C1=CC(Cl)=CC2=C1C1=C(C=C(Cl)C=C1)\C2=C\C1=CC=C(Cl)C=C1	5242.1	Standard polar	33892256
desbutyl-lumefantrine	CCCCNCC(O)C1=CC(Cl)=CC2=C1C1=C(C=C(Cl)C=C1)\C2=C\C1=CC=C(Cl)C=C1	3631.9	Standard non polar	33892256
desbutyl-lumefantrine	CCCCNCC(O)C1=CC(Cl)=CC2=C1C1=C(C=C(Cl)C=C1)\C2=C\C1=CC=C(Cl)C=C1	3821.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
desbutyl-lumefantrine,1TMS,isomer #1	CCCCNCC(O[Si](C)(C)C)C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1/C2=C/C1=CC=C(Cl)C=C1	3670.1	Semi standard non polar	33892256
desbutyl-lumefantrine,1TMS,isomer #2	CCCCN(CC(O)C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1/C2=C/C1=CC=C(Cl)C=C1)[Si](C)(C)C	3703.2	Semi standard non polar	33892256
desbutyl-lumefantrine,2TMS,isomer #1	CCCCN(CC(O[Si](C)(C)C)C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1/C2=C/C1=CC=C(Cl)C=C1)[Si](C)(C)C	3716.5	Semi standard non polar	33892256
desbutyl-lumefantrine,2TMS,isomer #1	CCCCN(CC(O[Si](C)(C)C)C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1/C2=C/C1=CC=C(Cl)C=C1)[Si](C)(C)C	3728.0	Standard non polar	33892256
desbutyl-lumefantrine,2TMS,isomer #1	CCCCN(CC(O[Si](C)(C)C)C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1/C2=C/C1=CC=C(Cl)C=C1)[Si](C)(C)C	4289.5	Standard polar	33892256
desbutyl-lumefantrine,1TBDMS,isomer #1	CCCCNCC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1/C2=C/C1=CC=C(Cl)C=C1	3894.9	Semi standard non polar	33892256
desbutyl-lumefantrine,1TBDMS,isomer #2	CCCCN(CC(O)C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1/C2=C/C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	3926.9	Semi standard non polar	33892256
desbutyl-lumefantrine,2TBDMS,isomer #1	CCCCN(CC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1/C2=C/C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	4122.1	Semi standard non polar	33892256
desbutyl-lumefantrine,2TBDMS,isomer #1	CCCCN(CC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1/C2=C/C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	4164.6	Standard non polar	33892256
desbutyl-lumefantrine,2TBDMS,isomer #1	CCCCN(CC(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=CC2=C1C1=CC=C(Cl)C=C1/C2=C/C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	4371.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - desbutyl-lumefantrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-7009100000-cbc34d671a5b24c7aa2f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - desbutyl-lumefantrine GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-5000910000-20bd34c68499ed15c15e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - desbutyl-lumefantrine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desbutyl-lumefantrine 10V, Positive-QTOF	splash10-0uk9-1001900000-123464815c4af38a1ee3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desbutyl-lumefantrine 20V, Positive-QTOF	splash10-0pb9-7109500000-b2dfd048ac91d03600fb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desbutyl-lumefantrine 40V, Positive-QTOF	splash10-0a4i-9013000000-43abdea293c0e08002a2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desbutyl-lumefantrine 10V, Negative-QTOF	splash10-00di-0000900000-6066001e3fb395cbeaf4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desbutyl-lumefantrine 20V, Negative-QTOF	splash10-00di-6003900000-9d1881637c68b309ac49	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desbutyl-lumefantrine 40V, Negative-QTOF	splash10-0uk9-7009100000-f68a87786c9b934bbb75	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desbutyl-lumefantrine 10V, Positive-QTOF	splash10-0fk9-0000900000-652afd328dd897bdf3d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desbutyl-lumefantrine 20V, Positive-QTOF	splash10-00di-0005900000-576328e42e72f976a755	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desbutyl-lumefantrine 40V, Positive-QTOF	splash10-01q9-2109100000-53d42488dfbc7bc93869	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desbutyl-lumefantrine 10V, Negative-QTOF	splash10-00di-0000900000-a4dca82ca94caebe5961	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desbutyl-lumefantrine 20V, Negative-QTOF	splash10-0ff0-7004900000-de21cc0fb61ebf4597c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - desbutyl-lumefantrine 40V, Negative-QTOF	splash10-001i-9004000000-544fc569fa52b55bcba2	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9934522

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

Not Available

Showing metabocard for desbutyl-lumefantrine (HMDB0061083)

MOL for HMDB0061083 (desbutyl-lumefantrine)

3D MOL for HMDB0061083 (desbutyl-lumefantrine)

3D SDF for HMDB0061083 (desbutyl-lumefantrine)

3D-SDF for HMDB0061083 (desbutyl-lumefantrine)

PDB for HMDB0061083 (desbutyl-lumefantrine)

3D PDB for HMDB0061083 (desbutyl-lumefantrine)

SMILES for HMDB0061083 (desbutyl-lumefantrine)

INCHI for HMDB0061083 (desbutyl-lumefantrine)

Structure for HMDB0061083 (desbutyl-lumefantrine)

3D Structure for HMDB0061083 (desbutyl-lumefantrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra