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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:04:00 UTC

Update Date

2021-09-14 15:44:49 UTC

HMDB ID

HMDB0060859

Secondary Accession Numbers

HMDB60859

Metabolite Identification

Common Name

OP-1118

Description

OP-1118 belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. OP-1118 is an extremely weak basic (essentially neutral) compound (based on its pKa). Fidaxomicin (trade name Dificid, and previously OPT-80 and PAR-101) is the first in a new class of narrow spectrum macrocyclic antibiotic drugs. OP-1118 is a metabolite of fidaxomicin. It is a fermentation product obtained from the actinomycete Dactylosporangium aurantiacum subspecies hamdenesis.

Structure

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

  Mrv0541 07041312032D          

 67 70  0  0  1  0            999 V2000
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  2  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
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   10.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006   11.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
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 41 42  2  0  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  3 52  1  0  0  0  0
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 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 54 63  1  0  0  0  0
 63 64  1  1  0  0  0
 44 65  1  6  0  0  0
 65 66  1  0  0  0  0
 65 67  1  6  0  0  0
M  END

HMDB0060859
     RDKit          3D
OP-1118
135138  0  0  0  0  0  0  0  0999 V2000
   10.6302   -0.9790    2.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7203   -1.4577    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6126   -0.6329   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9907   -0.8826   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5793   -2.1165    1.0633 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.9198   -0.1930   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2898   -0.4647   -0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838    0.7726   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6623    1.6772   -2.5642 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    1.0363   -1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7726    2.0211   -2.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585    0.3419   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7371    0.6658   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2669    1.5682   -1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8115   -0.0190   -0.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    0.2325   -0.4043 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5925   -0.9263   -0.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3218   -0.9283   -2.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923   -1.0267   -0.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2995   -1.5714   -0.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -2.8071   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    0.1613    0.5779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6299    0.6476   -0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    0.6168    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    1.1913    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    1.6347   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101    2.2127   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    1.7548   -2.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    0.3455   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    0.3212   -2.7397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5969    1.3235   -2.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -0.9754   -2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477   -1.4582   -4.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -1.7701   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -1.6046   -0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9121   -2.8537    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3061    3.2122    1.5319 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3481   -1.5363    2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8238    0.1273    2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7685   -1.7147    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5598   -1.1767    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3335    3.3342   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6882   -0.1695   -2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66132  1  1
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 67135  1  0
M  END

  Mrv0541 07041312032D          

 67 70  0  0  1  0            999 V2000
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   10.1006   11.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8579    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 44 65  1  6  0  0  0
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 65 67  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0060859

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(O)C(Cl)=C(O)C(Cl)=C3CC)[C@H](O)[C@@H]2OC)\C(=O)O[C@@H](C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/b14-13+,22-17+,23-20+,24-19+,28-15+/t25-,26-,27+,30+,31+,37-,38+,39+,40+,41-,42+,43+,46-,47-/m1/s1

> <INCHI_KEY>
MWZWKUKATWMWGS-KJJILEKPSA-N

> <FORMULA>
C48H68Cl2O17

> <MOLECULAR_WEIGHT>
987.949

> <EXACT_MASS>
986.383356164

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
101.10730157125059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxy}-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
6.871537161000001

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.551041275338346

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.868526877240638

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3779187397863133

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
251.30770000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxy}-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060859
     RDKit          3D
OP-1118
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M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.338  13.090   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336   6.930   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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0       9.336  -0.770   0.000  0.00  0.00          Cl+0
HETATM   29  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   33  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      16.004  20.020   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.865  19.343   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.854  21.057   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.338  22.330   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      18.672  23.100   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      16.004  24.640   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      14.671  22.330   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      13.337  23.100   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   36                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   20   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   16   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   13   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   65                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    3   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   63                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   54   64                                                  
CONECT   64   63                                                            
CONECT   65   44   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

COMPND    HMDB0060859
HETATM    1  C1  UNL     1      10.630  -0.979   2.118  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.720  -1.458   0.695  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.613  -0.633  -0.140  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.991  -0.883  -0.032  1.00  0.00           C  
HETATM    5 CL1  UNL     1      13.579  -2.117   1.063  1.00  0.00          CL  
HETATM    6  C5  UNL     1      13.920  -0.193  -0.755  1.00  0.00           C  
HETATM    7  O1  UNL     1      15.290  -0.465  -0.624  1.00  0.00           O  
HETATM    8  C6  UNL     1      13.484   0.773  -1.615  1.00  0.00           C  
HETATM    9 CL2  UNL     1      14.662   1.677  -2.564  1.00  0.00          CL  
HETATM   10  C7  UNL     1      12.118   1.036  -1.736  1.00  0.00           C  
HETATM   11  O2  UNL     1      11.773   2.021  -2.622  1.00  0.00           O  
HETATM   12  C8  UNL     1      11.158   0.342  -1.002  1.00  0.00           C  
HETATM   13  C9  UNL     1       9.737   0.666  -1.113  1.00  0.00           C  
HETATM   14  O3  UNL     1       9.267   1.568  -1.858  1.00  0.00           O  
HETATM   15  O4  UNL     1       8.812  -0.019  -0.379  1.00  0.00           O  
HETATM   16  C10 UNL     1       7.410   0.233  -0.404  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.593  -0.926  -0.819  1.00  0.00           C  
HETATM   18  O5  UNL     1       6.322  -0.928  -2.203  1.00  0.00           O  
HETATM   19  C12 UNL     1       5.292  -1.027  -0.126  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.300  -1.571  -0.980  1.00  0.00           O  
HETATM   21  C13 UNL     1       3.854  -2.807  -0.548  1.00  0.00           C  
HETATM   22  C14 UNL     1       4.769   0.161   0.578  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.630   0.648  -0.084  1.00  0.00           O  
HETATM   24  C15 UNL     1       2.620   0.617   0.860  1.00  0.00           C  
HETATM   25  C16 UNL     1       1.343   1.191   0.299  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.287   1.635  -0.936  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.210   2.213  -1.675  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.869   1.755  -2.209  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.379   0.346  -2.226  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.802   0.321  -2.740  1.00  0.00           C  
HETATM   31  O8  UNL     1      -3.597   1.324  -2.120  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.484  -0.975  -2.728  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.848  -1.458  -4.151  1.00  0.00           C  
HETATM   34  C24 UNL     1      -3.846  -1.770  -1.784  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.662  -1.605  -0.258  1.00  0.00           C  
HETATM   36  C26 UNL     1      -2.912  -2.854   0.154  1.00  0.00           C  
HETATM   37  C27 UNL     1      -2.517  -3.023   1.551  1.00  0.00           C  
HETATM   38  C28 UNL     1      -5.004  -1.388   0.344  1.00  0.00           C  
HETATM   39  O9  UNL     1      -6.052  -1.673  -0.513  1.00  0.00           O  
HETATM   40  C29 UNL     1      -6.911  -0.676  -0.851  1.00  0.00           C  
HETATM   41  O10 UNL     1      -8.125  -1.053  -0.309  1.00  0.00           O  
HETATM   42  C30 UNL     1      -9.158  -0.189  -0.461  1.00  0.00           C  
HETATM   43  C31 UNL     1      -9.775   0.218   0.877  1.00  0.00           C  
HETATM   44  C32 UNL     1     -10.282  -0.951  -1.183  1.00  0.00           C  
HETATM   45  C33 UNL     1      -8.853   1.010  -1.289  1.00  0.00           C  
HETATM   46  O11 UNL     1      -8.206   1.996  -0.520  1.00  0.00           O  
HETATM   47  C34 UNL     1      -8.030   0.754  -2.505  1.00  0.00           C  
HETATM   48  O12 UNL     1      -8.857   0.547  -3.599  1.00  0.00           O  
HETATM   49  C35 UNL     1      -7.161  -0.479  -2.325  1.00  0.00           C  
HETATM   50  O13 UNL     1      -7.836  -1.598  -2.806  1.00  0.00           O  
HETATM   51  C36 UNL     1      -5.255  -1.779   1.733  1.00  0.00           C  
HETATM   52  C37 UNL     1      -5.441  -3.251   2.059  1.00  0.00           C  
HETATM   53  C38 UNL     1      -5.410  -0.941   2.763  1.00  0.00           C  
HETATM   54  C39 UNL     1      -5.377   0.502   2.800  1.00  0.00           C  
HETATM   55  C40 UNL     1      -6.713   1.194   3.079  1.00  0.00           C  
HETATM   56  C41 UNL     1      -4.364   1.338   2.703  1.00  0.00           C  
HETATM   57  C42 UNL     1      -2.946   1.059   2.530  1.00  0.00           C  
HETATM   58  C43 UNL     1      -2.269   1.716   1.341  1.00  0.00           C  
HETATM   59  C44 UNL     1      -2.306   3.212   1.532  1.00  0.00           C  
HETATM   60  C45 UNL     1      -1.616   3.740   2.732  1.00  0.00           C  
HETATM   61  O14 UNL     1      -1.830   3.848   0.348  1.00  0.00           O  
HETATM   62  O15 UNL     1      -1.049   1.164   1.082  1.00  0.00           O  
HETATM   63  C46 UNL     1       0.246   1.205   1.297  1.00  0.00           C  
HETATM   64  O16 UNL     1       0.719   1.266   2.520  1.00  0.00           O  
HETATM   65  O17 UNL     1       5.635   1.245   0.682  1.00  0.00           O  
HETATM   66  C47 UNL     1       6.946   0.769   0.926  1.00  0.00           C  
HETATM   67  C48 UNL     1       7.789   1.930   1.391  1.00  0.00           C  
HETATM   68  H1  UNL     1       9.576  -1.167   2.459  1.00  0.00           H  
HETATM   69  H2  UNL     1      11.348  -1.536   2.750  1.00  0.00           H  
HETATM   70  H3  UNL     1      10.824   0.127   2.166  1.00  0.00           H  
HETATM   71  H4  UNL     1      11.278  -2.483   0.757  1.00  0.00           H  
HETATM   72  H5  UNL     1       9.769  -1.715   0.254  1.00  0.00           H  
HETATM   73  H6  UNL     1      15.560  -1.177   0.015  1.00  0.00           H  
HETATM   74  H7  UNL     1      10.918   2.355  -2.858  1.00  0.00           H  
HETATM   75  H8  UNL     1       7.263   1.072  -1.131  1.00  0.00           H  
HETATM   76  H9  UNL     1       7.195  -1.856  -0.586  1.00  0.00           H  
HETATM   77  H10 UNL     1       6.033  -1.873  -2.381  1.00  0.00           H  
HETATM   78  H11 UNL     1       5.400  -1.841   0.670  1.00  0.00           H  
HETATM   79  H12 UNL     1       3.084  -3.208  -1.234  1.00  0.00           H  
HETATM   80  H13 UNL     1       4.693  -3.536  -0.393  1.00  0.00           H  
HETATM   81  H14 UNL     1       3.348  -2.740   0.460  1.00  0.00           H  
HETATM   82  H15 UNL     1       4.523  -0.099   1.653  1.00  0.00           H  
HETATM   83  H16 UNL     1       2.474  -0.452   1.119  1.00  0.00           H  
HETATM   84  H17 UNL     1       2.951   1.215   1.737  1.00  0.00           H  
HETATM   85  H18 UNL     1       2.253   1.572  -1.528  1.00  0.00           H  
HETATM   86  H19 UNL     1       0.333   3.334  -1.850  1.00  0.00           H  
HETATM   87  H20 UNL     1      -1.559   2.455  -2.745  1.00  0.00           H  
HETATM   88  H21 UNL     1      -0.688  -0.170  -2.965  1.00  0.00           H  
HETATM   89  H22 UNL     1      -1.205  -0.185  -1.289  1.00  0.00           H  
HETATM   90  H23 UNL     1      -2.708   0.744  -3.784  1.00  0.00           H  
HETATM   91  H24 UNL     1      -3.563   2.180  -2.567  1.00  0.00           H  
HETATM   92  H25 UNL     1      -2.955  -1.698  -4.717  1.00  0.00           H  
HETATM   93  H26 UNL     1      -4.479  -2.364  -4.103  1.00  0.00           H  
HETATM   94  H27 UNL     1      -4.495  -0.663  -4.573  1.00  0.00           H  
HETATM   95  H28 UNL     1      -4.369  -2.735  -1.974  1.00  0.00           H  
HETATM   96  H29 UNL     1      -3.027  -0.763  -0.016  1.00  0.00           H  
HETATM   97  H30 UNL     1      -1.959  -2.801  -0.477  1.00  0.00           H  
HETATM   98  H31 UNL     1      -3.409  -3.765  -0.292  1.00  0.00           H  
HETATM   99  H32 UNL     1      -2.705  -4.045   1.971  1.00  0.00           H  
HETATM  100  H33 UNL     1      -1.373  -2.939   1.634  1.00  0.00           H  
HETATM  101  H34 UNL     1      -2.882  -2.219   2.199  1.00  0.00           H  
HETATM  102  H35 UNL     1      -5.137  -0.245   0.396  1.00  0.00           H  
HETATM  103  H36 UNL     1      -6.670   0.303  -0.344  1.00  0.00           H  
HETATM  104  H37 UNL     1     -10.860   0.398   0.728  1.00  0.00           H  
HETATM  105  H38 UNL     1      -9.345   1.153   1.272  1.00  0.00           H  
HETATM  106  H39 UNL     1      -9.707  -0.628   1.619  1.00  0.00           H  
HETATM  107  H40 UNL     1     -11.247  -0.853  -0.669  1.00  0.00           H  
HETATM  108  H41 UNL     1     -10.348  -0.626  -2.254  1.00  0.00           H  
HETATM  109  H42 UNL     1     -10.019  -2.026  -1.141  1.00  0.00           H  
HETATM  110  H43 UNL     1      -9.855   1.443  -1.603  1.00  0.00           H  
HETATM  111  H44 UNL     1      -8.853   2.622  -0.148  1.00  0.00           H  
HETATM  112  H45 UNL     1      -7.375   1.618  -2.744  1.00  0.00           H  
HETATM  113  H46 UNL     1      -9.515   1.287  -3.699  1.00  0.00           H  
HETATM  114  H47 UNL     1      -6.262  -0.345  -2.941  1.00  0.00           H  
HETATM  115  H48 UNL     1      -8.161  -1.491  -3.740  1.00  0.00           H  
HETATM  116  H49 UNL     1      -5.242  -3.884   1.211  1.00  0.00           H  
HETATM  117  H50 UNL     1      -4.943  -3.512   3.013  1.00  0.00           H  
HETATM  118  H51 UNL     1      -6.539  -3.431   2.278  1.00  0.00           H  
HETATM  119  H52 UNL     1      -5.614  -1.485   3.731  1.00  0.00           H  
HETATM  120  H53 UNL     1      -7.137   1.443   2.099  1.00  0.00           H  
HETATM  121  H54 UNL     1      -7.343   0.619   3.748  1.00  0.00           H  
HETATM  122  H55 UNL     1      -6.541   2.172   3.591  1.00  0.00           H  
HETATM  123  H56 UNL     1      -4.553   2.445   2.755  1.00  0.00           H  
HETATM  124  H57 UNL     1      -2.691  -0.013   2.497  1.00  0.00           H  
HETATM  125  H58 UNL     1      -2.416   1.465   3.448  1.00  0.00           H  
HETATM  126  H59 UNL     1      -3.005   1.561   0.470  1.00  0.00           H  
HETATM  127  H60 UNL     1      -3.381   3.557   1.572  1.00  0.00           H  
HETATM  128  H61 UNL     1      -2.215   4.512   3.286  1.00  0.00           H  
HETATM  129  H62 UNL     1      -1.166   3.002   3.414  1.00  0.00           H  
HETATM  130  H63 UNL     1      -0.724   4.342   2.370  1.00  0.00           H  
HETATM  131  H64 UNL     1      -2.375   3.490  -0.377  1.00  0.00           H  
HETATM  132  H65 UNL     1       6.898  -0.025   1.696  1.00  0.00           H  
HETATM  133  H66 UNL     1       7.378   2.262   2.369  1.00  0.00           H  
HETATM  134  H67 UNL     1       7.719   2.708   0.603  1.00  0.00           H  
HETATM  135  H68 UNL     1       8.822   1.568   1.538  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4    4   12
CONECT    4    5    6
CONECT    6    7    8    8
CONECT    7   73
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   11   74
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   66   75
CONECT   17   18   19   76
CONECT   18   77
CONECT   19   20   22   78
CONECT   20   21
CONECT   21   79   80   81
CONECT   22   23   65   82
CONECT   23   24
CONECT   24   25   83   84
CONECT   25   26   26   63
CONECT   26   27   85
CONECT   27   28   28   86
CONECT   28   29   87
CONECT   29   30   88   89
CONECT   30   31   32   90
CONECT   31   91
CONECT   32   33   34   34
CONECT   33   92   93   94
CONECT   34   35   95
CONECT   35   36   38   96
CONECT   36   37   97   98
CONECT   37   99  100  101
CONECT   38   39   51  102
CONECT   39   40
CONECT   40   41   49  103
CONECT   41   42
CONECT   42   43   44   45
CONECT   43  104  105  106
CONECT   44  107  108  109
CONECT   45   46   47  110
CONECT   46  111
CONECT   47   48   49  112
CONECT   48  113
CONECT   49   50  114
CONECT   50  115
CONECT   51   52   53   53
CONECT   52  116  117  118
CONECT   53   54  119
CONECT   54   55   56   56
CONECT   55  120  121  122
CONECT   56   57  123
CONECT   57   58  124  125
CONECT   58   59   62  126
CONECT   59   60   61  127
CONECT   60  128  129  130
CONECT   61  131
CONECT   62   63
CONECT   63   64   64
CONECT   65   66
CONECT   66   67  132
CONECT   67  133  134  135
END

HMDB0060859
     RDKit          3D
OP-1118
135138  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₈H₆₈Cl₂O₁₇

Average Molecular Weight

987.949

Monoisotopic Molecular Weight

986.383356164

IUPAC Name

(2R,3S,4S,5S,6R)-6-{[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-12-{[(2R,3S,4S,5S)-3,4,5-trihydroxy-6,6-dimethyloxan-2-yl]oxy}-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy}-4-hydroxy-5-methoxy-2-methyloxan-3-yl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)C3=C(O)C(Cl)=C(O)C(Cl)=C3CC)[C@H](O)[C@@H]2OC)\C(=O)O[C@@H](C\C=C(/C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)O

InChI Identifier

InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/b14-13+,22-17+,23-20+,24-19+,28-15+/t25-,26-,27+,30+,31+,37-,38+,39+,40+,41-,42+,43+,46-,47-/m1/s1

InChI Key

MWZWKUKATWMWGS-KJJILEKPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
N-arylamide
Pyridazinone
Pyridazine
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060859)

Organ

Kidney (HMDB: HMDB0060859)
Liver (HMDB: HMDB0060859)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060859)

Cellular substructure

Cytoplasm (HMDB: HMDB0060859)
Membrane (HMDB: HMDB0060859)

Source

Endogenous

Endogenous (HMDB: HMDB0060859)

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	0.019 g/L	ALOGPS
logP	5.04	ALOGPS
logP	6.87	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	5.87	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	251.31 m³·mol⁻¹	ChemAxon
Polarizability	101.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	310.641	30932474
DeepCCS	[M-H]-	308.917	30932474
DeepCCS	[M-2H]-	342.949	30932474
DeepCCS	[M+Na]+	316.97	30932474
AllCCS	[M+H]+	306.4	32859911
AllCCS	[M+H-H2O]+	306.5	32859911
AllCCS	[M+NH4]+	306.4	32859911
AllCCS	[M+Na]+	306.4	32859911
AllCCS	[M-H]-	295.5	32859911
AllCCS	[M+Na-2H]-	302.3	32859911
AllCCS	[M+HCOO]-	309.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OP-1118 10V, Positive-QTOF	splash10-0ar0-0021260279-8cbc164ee4544bc99416	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OP-1118 20V, Positive-QTOF	splash10-0arr-0121950171-ece4894092585a7e14d6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OP-1118 40V, Positive-QTOF	splash10-00lr-3290850031-3ec00382f056962ba622	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OP-1118 10V, Negative-QTOF	splash10-000i-3042010069-e7aaef34c4cc23d998ce	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OP-1118 20V, Negative-QTOF	splash10-0kxs-1381360279-8b038dd2e5f13f59e70e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OP-1118 40V, Negative-QTOF	splash10-0f72-5090210020-2fad14d529685927ca5e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OP-1118 10V, Positive-QTOF	splash10-0aou-0002060139-021d27f460498079ebc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OP-1118 20V, Positive-QTOF	splash10-0005-0539410621-25a52e52f4c591a499bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OP-1118 40V, Positive-QTOF	splash10-05o0-3973430132-21f407341a94f3b36fc5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OP-1118 10V, Negative-QTOF	splash10-05n1-0021020109-135ec3d0c1120342f685	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OP-1118 20V, Negative-QTOF	splash10-0uxr-0291020002-0adb1db0a9542b2b0254	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - OP-1118 40V, Negative-QTOF	splash10-0f80-1329320002-6b44f16aa2e66a60c93f	2021-10-12	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

53319961

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 OP-1118 (HMDB0060859)

MOL for HMDB0060859 (OP-1118)

3D MOL for HMDB0060859 (OP-1118)

3D SDF for HMDB0060859 (OP-1118)

3D-SDF for HMDB0060859 (OP-1118)

PDB for HMDB0060859 (OP-1118)

3D PDB for HMDB0060859 (OP-1118)

SMILES for HMDB0060859 (OP-1118)

INCHI for HMDB0060859 (OP-1118)

Structure for HMDB0060859 (OP-1118)

3D Structure for HMDB0060859 (OP-1118)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra