Hmdb loader

Showing metabocard for Quinupristin (HMDB0015455)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:51:59 UTC
HMDB IDHMDB0015455
Secondary Accession Numbers
  • HMDB15455
Metabolite Identification
Common NameQuinupristin
DescriptionQuinupristin/dalfopristin is a combination of two antibiotics used to treat infections by staphylococci and by vancomycin-resistant Enterococcus faecium. Dalfopristin inhibits the early phase of protein synthesis in the bacterial ribosome and quinupristin inhibits the late phase of protein synthesis. The combination of the two components acts synergistically and is more effective in vitro than each component alone.
Structure
Data?1582753299
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015455 (Quinupristin)

 
  Mrv0541 02231215242D          

 73 80  0  0  1  0            999 V2000
   18.5150  -10.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5150  -11.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2261  -12.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015455 (Quinupristin)

HMDB0015455
     RDKit          3D
Quinupristin
140147  0  0  0  0  0  0  0  0999 V2000
    6.4417    2.4393    2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984    2.3844    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    1.7719    1.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4503    0.4229    1.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -0.5974    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -1.2748    2.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   -0.9931    0.1909 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9236   -1.8093    0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660   -1.4512   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015455 (Quinupristin)

 
  Mrv0541 02231215242D          

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M  END
> <DATABASE_ID>
HMDB0015455

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H]1NC(=O)[C@@H](NC(=O)C2=NC=CC=C2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](CC2=CC=C(C=C2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35?,37-,38+,39?,40+,43-,44+,45+/m1/s1

> <INCHI_KEY>
WTHRRGMBUAHGNI-MJWHERSYSA-N

> <FORMULA>
C53H67N9O10S

> <MOLECULAR_WEIGHT>
1022.218

> <EXACT_MASS>
1021.473160099

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
107.02066453104453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,12R,15S,16R,19S)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.1781591559571076

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.4669762856432

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.447673751399889

> <JCHEM_PKA_STRONGEST_BASIC>
8.282244610604694

> <JCHEM_POLAR_SURFACE_AREA>
231.20000000000002

> <JCHEM_REFRACTIVITY>
272.84029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinupristin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015455 (Quinupristin)

HMDB0015455
     RDKit          3D
Quinupristin
140147  0  0  0  0  0  0  0  0999 V2000
    6.4417    2.4393    2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984    2.3844    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    1.7719    1.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4503    0.4229    1.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223   -0.5974    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -1.2748    2.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   -0.9931    0.1909 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9236   -1.8093    0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660   -1.4512   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007   -0.3615   -1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910   -2.1969   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2986   -1.6428   -1.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4988   -2.2123   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7512   -3.3901   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7772   -3.9599   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -3.3843    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5595   -3.9680    0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158   -1.9046   -0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7757   -3.3230    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -1.3240   -0.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -1.6897    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -1.5823    1.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -2.2425   -0.8497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7559   -2.9714   -1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -2.3375   -3.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.0321   -4.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -4.4151   -4.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -5.0676   -3.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -4.3487   -1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -1.1603   -1.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -1.0110   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.5161   -2.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -1.4193    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -2.7484   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -2.3570   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392   -2.8379   -2.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463   -1.2991   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598   -1.8709   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567   -3.3767    0.1702 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4551   -4.1797    0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9526   -4.7025   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4060   -4.8728   -0.9255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7298   -5.4003    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5403   -4.3332    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5459   -3.3334    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3418   -2.5568   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9888   -3.5544   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267   -1.0790    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -0.5143    0.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    0.7161    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    0.7299    2.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    2.0506    0.7990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0827    2.8517    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    4.2286   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    4.6769   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    5.9996   -1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    6.9168   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    8.2806   -0.9856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    8.7287   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718    9.1996   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    6.4910    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    5.1672    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    2.0850    0.1855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    2.3860   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    1.8543    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    1.4352   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984    1.9514    2.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3197    2.4173    3.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    3.9198    3.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    4.2392    2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    2.9346    2.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    2.6631    2.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    3.2779    3.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    3.4768    3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851    2.0375    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    1.7599    3.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939    3.4542    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    1.9601    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    1.7710    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    0.1956    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -0.1460   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708   -2.6654    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2435   -1.7171   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7348   -3.8707   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9590   -4.8897    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159   -4.8122    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   -1.8980   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -3.9039   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532   -3.8000   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   -3.4603    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -2.8913   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -1.2672   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -2.5166   -4.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -4.9767   -4.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -6.1453   -3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -4.9489   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -0.4748   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -1.8025    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -3.3085   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -3.3807    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -0.3846   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -2.1362   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5135   -1.0684   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3206   -5.0821    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4963   -5.6828   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7848   -4.0190   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7492   -5.8012    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0101   -6.2223    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7737   -1.7916   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37101  1  0
 38102  1  0
 38103  1  0
 40104  1  1
 41105  1  0
 41106  1  0
 43107  1  0
 43108  1  0
 44109  1  0
 44110  1  0
 45111  1  0
 46112  1  0
 46113  1  0
 47114  1  0
 47115  1  0
 48116  1  0
 48117  1  0
 52118  1  1
 53119  1  0
 53120  1  0
 55121  1  0
 56122  1  0
 59123  1  0
 59124  1  0
 59125  1  0
 60126  1  0
 60127  1  0
 60128  1  0
 61129  1  0
 62130  1  0
 64131  1  0
 64132  1  0
 64133  1  0
 67134  1  1
 68135  1  0
 68136  1  0
 69137  1  0
 69138  1  0
 70139  1  0
 70140  1  0
M  END
Download

PDB for HMDB0015455 (Quinupristin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      34.561 -19.322   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      34.561 -20.806   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.967 -18.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.234 -18.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.889 -21.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.234 -21.587   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.907 -19.322   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      37.294 -20.806   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      35.889 -23.148   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      31.907 -20.806   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.579 -18.542   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.621 -21.587   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      30.579 -21.587   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      29.252 -19.322   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      38.621 -23.148   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.949 -20.806   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.925 -18.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.294 -23.929   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.949 -23.929   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      41.276 -21.587   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      39.949 -19.244   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.597 -19.322   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.925 -16.980   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.294 -25.491   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.949 -25.412   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.603 -20.806   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.816 -17.995   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.270 -18.542   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      26.597 -16.199   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      38.621 -26.193   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      43.931 -21.587   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.378 -17.527   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.270 -16.980   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      44.009 -24.554   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      45.336 -25.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      45.336 -26.818   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      46.664 -24.554   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      46.664 -27.599   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      44.009 -27.599   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      46.664 -29.160   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      47.991 -26.818   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      44.009 -29.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.336 -29.941   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      35.967 -16.980   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      37.294 -19.322   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      37.294 -16.121   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      34.561 -16.277   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.561 -14.716   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.889 -13.857   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.889 -12.295   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.483 -11.592   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.156 -12.373   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.156 -13.935   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      34.483 -10.031   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      35.889  -9.328   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.156  -9.172   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      38.621 -16.902   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      37.294 -14.559   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      38.621 -18.463   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      45.258 -20.806   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      45.258 -19.244   0.000  0.00  0.00           N+0
HETATM   62  O   UNK     0      46.586 -21.587   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      42.603 -22.992   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      43.931 -18.463   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      43.931 -16.902   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      42.525 -19.244   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      41.354 -17.995   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      45.258 -16.121   0.000  0.00  0.00           O+0
HETATM   69  N   UNK     0      42.135 -15.418   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      40.573 -15.418   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      42.603 -13.935   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      41.354 -12.998   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      40.105 -13.935   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1   44   45                                                  
CONECT    4    1    7                                                       
CONECT    5    2    8    9                                                  
CONECT    6    2   10                                                       
CONECT    7    4   11   10                                                  
CONECT    8    5   12                                                       
CONECT    9    5                                                            
CONECT   10    6   13    7                                                  
CONECT   11    7   14                                                       
CONECT   12    8   15   16                                                  
CONECT   13   10                                                            
CONECT   14   11   17                                                       
CONECT   15   12   18   19                                                  
CONECT   16   12   20   21                                                  
CONECT   17   14   22   23                                                  
CONECT   18   15   24                                                       
CONECT   19   15   25                                                       
CONECT   20   16   26                                                       
CONECT   21   16                                                            
CONECT   22   17   27   28                                                  
CONECT   23   17   29                                                       
CONECT   24   18   30                                                       
CONECT   25   19   30                                                       
CONECT   26   20   31   63                                                  
CONECT   27   22   32                                                       
CONECT   28   22   33                                                       
CONECT   29   23   32   33                                                  
CONECT   30   24   25                                                       
CONECT   31   26   34   60                                                  
CONECT   32   27   29                                                       
CONECT   33   28   29                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   38   39                                                  
CONECT   37   35                                                            
CONECT   38   36   40   41                                                  
CONECT   39   36   42                                                       
CONECT   40   38   43                                                       
CONECT   41   38                                                            
CONECT   42   39   43                                                       
CONECT   43   40   42                                                       
CONECT   44    3   46   47                                                  
CONECT   45    3                                                            
CONECT   46   44   57   58                                                  
CONECT   47   44   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   46   59   70                                                  
CONECT   58   46                                                            
CONECT   59   57                                                            
CONECT   60   31   61   62                                                  
CONECT   61   60   64                                                       
CONECT   62   60                                                            
CONECT   63   26                                                            
CONECT   64   61   65   66                                                  
CONECT   65   64   68   69                                                  
CONECT   66   64   67                                                       
CONECT   67   66                                                            
CONECT   68   65                                                            
CONECT   69   70   71   65                                                  
CONECT   70   69   73   57                                                  
CONECT   71   69   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   70                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  160    0
END
Download

3D PDB for HMDB0015455 (Quinupristin)

COMPND    HMDB0015455
HETATM    1  C1  UNL     1       6.442   2.439   2.704  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.798   2.384   1.350  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.381   1.772   1.417  1.00  0.00           C  
HETATM    4  N1  UNL     1       4.450   0.423   1.941  1.00  0.00           N  
HETATM    5  C4  UNL     1       5.322  -0.597   1.575  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.865  -1.275   2.519  1.00  0.00           O  
HETATM    7  C5  UNL     1       5.698  -0.993   0.191  1.00  0.00           C  
HETATM    8  N2  UNL     1       6.924  -1.809   0.200  1.00  0.00           N  
HETATM    9  C6  UNL     1       8.066  -1.451  -0.501  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.001  -0.361  -1.171  1.00  0.00           O  
HETATM   11  C7  UNL     1       9.291  -2.197  -0.530  1.00  0.00           C  
HETATM   12  N3  UNL     1      10.299  -1.643  -1.290  1.00  0.00           N  
HETATM   13  C8  UNL     1      11.499  -2.212  -1.411  1.00  0.00           C  
HETATM   14  C9  UNL     1      11.751  -3.390  -0.762  1.00  0.00           C  
HETATM   15  C10 UNL     1      10.777  -3.960  -0.006  1.00  0.00           C  
HETATM   16  C11 UNL     1       9.527  -3.384   0.131  1.00  0.00           C  
HETATM   17  O3  UNL     1       8.559  -3.968   0.892  1.00  0.00           O  
HETATM   18  C12 UNL     1       4.616  -1.905  -0.414  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.776  -3.323   0.022  1.00  0.00           C  
HETATM   20  O4  UNL     1       3.399  -1.324  -0.175  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.156  -1.690   0.118  1.00  0.00           C  
HETATM   22  O5  UNL     1       1.720  -1.582   1.325  1.00  0.00           O  
HETATM   23  C15 UNL     1       1.143  -2.243  -0.850  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.756  -2.971  -1.968  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.371  -2.338  -3.006  1.00  0.00           C  
HETATM   26  C18 UNL     1       2.937  -3.032  -4.050  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.896  -4.415  -4.078  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.284  -5.068  -3.046  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.716  -4.349  -1.997  1.00  0.00           C  
HETATM   30  N4  UNL     1       0.346  -1.160  -1.408  1.00  0.00           N  
HETATM   31  C22 UNL     1      -1.056  -1.011  -1.220  1.00  0.00           C  
HETATM   32  O6  UNL     1      -1.742  -0.516  -2.147  1.00  0.00           O  
HETATM   33  C23 UNL     1      -1.715  -1.419   0.013  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.400  -2.748  -0.405  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.533  -2.357  -1.281  1.00  0.00           C  
HETATM   36  O7  UNL     1      -3.739  -2.838  -2.377  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.446  -1.299  -0.726  1.00  0.00           C  
HETATM   38  C27 UNL     1      -5.860  -1.871  -0.813  1.00  0.00           C  
HETATM   39  S1  UNL     1      -5.857  -3.377   0.170  1.00  0.00           S  
HETATM   40  C28 UNL     1      -7.455  -4.180   0.246  1.00  0.00           C  
HETATM   41  C29 UNL     1      -7.953  -4.703  -1.075  1.00  0.00           C  
HETATM   42  N5  UNL     1      -9.406  -4.873  -0.925  1.00  0.00           N  
HETATM   43  C30 UNL     1      -9.730  -5.400   0.391  1.00  0.00           C  
HETATM   44  C31 UNL     1      -9.540  -4.333   1.467  1.00  0.00           C  
HETATM   45  C32 UNL     1      -8.546  -3.333   0.857  1.00  0.00           C  
HETATM   46  C33 UNL     1      -9.342  -2.557  -0.163  1.00  0.00           C  
HETATM   47  C34 UNL     1      -9.989  -3.554  -1.083  1.00  0.00           C  
HETATM   48  C35 UNL     1      -4.027  -1.079   0.684  1.00  0.00           C  
HETATM   49  N6  UNL     1      -2.633  -0.514   0.644  1.00  0.00           N  
HETATM   50  C36 UNL     1      -2.458   0.716   1.236  1.00  0.00           C  
HETATM   51  O8  UNL     1      -2.809   0.730   2.510  1.00  0.00           O  
HETATM   52  C37 UNL     1      -1.971   2.051   0.799  1.00  0.00           C  
HETATM   53  C38 UNL     1      -3.083   2.852   0.238  1.00  0.00           C  
HETATM   54  C39 UNL     1      -2.829   4.229  -0.213  1.00  0.00           C  
HETATM   55  C40 UNL     1      -2.708   4.677  -1.484  1.00  0.00           C  
HETATM   56  C41 UNL     1      -2.454   6.000  -1.742  1.00  0.00           C  
HETATM   57  C42 UNL     1      -2.314   6.917  -0.728  1.00  0.00           C  
HETATM   58  N7  UNL     1      -2.060   8.281  -0.986  1.00  0.00           N  
HETATM   59  C43 UNL     1      -0.712   8.729  -1.137  1.00  0.00           C  
HETATM   60  C44 UNL     1      -3.172   9.200  -1.094  1.00  0.00           C  
HETATM   61  C45 UNL     1      -2.432   6.491   0.577  1.00  0.00           C  
HETATM   62  C46 UNL     1      -2.685   5.167   0.827  1.00  0.00           C  
HETATM   63  N8  UNL     1      -0.678   2.085   0.185  1.00  0.00           N  
HETATM   64  C47 UNL     1      -0.655   2.386  -1.268  1.00  0.00           C  
HETATM   65  C48 UNL     1       0.561   1.854   0.835  1.00  0.00           C  
HETATM   66  O9  UNL     1       1.445   1.435  -0.031  1.00  0.00           O  
HETATM   67  C49 UNL     1       1.098   1.951   2.149  1.00  0.00           C  
HETATM   68  C50 UNL     1       0.320   2.417   3.314  1.00  0.00           C  
HETATM   69  C51 UNL     1       0.390   3.920   3.219  1.00  0.00           C  
HETATM   70  C52 UNL     1       1.504   4.239   2.244  1.00  0.00           C  
HETATM   71  N9  UNL     1       2.211   2.935   2.218  1.00  0.00           N  
HETATM   72  C53 UNL     1       3.570   2.663   2.278  1.00  0.00           C  
HETATM   73  O10 UNL     1       4.219   3.278   3.222  1.00  0.00           O  
HETATM   74  H1  UNL     1       6.541   3.477   3.093  1.00  0.00           H  
HETATM   75  H2  UNL     1       7.485   2.037   2.565  1.00  0.00           H  
HETATM   76  H3  UNL     1       5.975   1.760   3.451  1.00  0.00           H  
HETATM   77  H4  UNL     1       5.594   3.454   1.043  1.00  0.00           H  
HETATM   78  H5  UNL     1       6.403   1.960   0.555  1.00  0.00           H  
HETATM   79  H6  UNL     1       4.079   1.771   0.349  1.00  0.00           H  
HETATM   80  H7  UNL     1       3.742   0.196   2.704  1.00  0.00           H  
HETATM   81  H8  UNL     1       5.898  -0.146  -0.464  1.00  0.00           H  
HETATM   82  H9  UNL     1       6.871  -2.665   0.769  1.00  0.00           H  
HETATM   83  H10 UNL     1      12.244  -1.717  -2.027  1.00  0.00           H  
HETATM   84  H11 UNL     1      12.735  -3.871  -0.852  1.00  0.00           H  
HETATM   85  H12 UNL     1      10.959  -4.890   0.514  1.00  0.00           H  
HETATM   86  H13 UNL     1       8.616  -4.812   1.408  1.00  0.00           H  
HETATM   87  H14 UNL     1       4.820  -1.898  -1.526  1.00  0.00           H  
HETATM   88  H15 UNL     1       5.501  -3.904  -0.584  1.00  0.00           H  
HETATM   89  H16 UNL     1       3.753  -3.800  -0.043  1.00  0.00           H  
HETATM   90  H17 UNL     1       5.058  -3.460   1.089  1.00  0.00           H  
HETATM   91  H18 UNL     1       0.471  -2.891  -0.243  1.00  0.00           H  
HETATM   92  H19 UNL     1       2.424  -1.267  -3.021  1.00  0.00           H  
HETATM   93  H20 UNL     1       3.431  -2.517  -4.880  1.00  0.00           H  
HETATM   94  H21 UNL     1       3.344  -4.977  -4.905  1.00  0.00           H  
HETATM   95  H22 UNL     1       2.259  -6.145  -3.077  1.00  0.00           H  
HETATM   96  H23 UNL     1       1.251  -4.949  -1.220  1.00  0.00           H  
HETATM   97  H24 UNL     1       0.881  -0.475  -1.982  1.00  0.00           H  
HETATM   98  H25 UNL     1      -0.933  -1.803   0.730  1.00  0.00           H  
HETATM   99  H26 UNL     1      -1.700  -3.308  -1.063  1.00  0.00           H  
HETATM  100  H27 UNL     1      -2.642  -3.381   0.437  1.00  0.00           H  
HETATM  101  H28 UNL     1      -4.339  -0.385  -1.307  1.00  0.00           H  
HETATM  102  H29 UNL     1      -6.126  -2.136  -1.844  1.00  0.00           H  
HETATM  103  H30 UNL     1      -6.513  -1.068  -0.410  1.00  0.00           H  
HETATM  104  H31 UNL     1      -7.321  -5.082   0.907  1.00  0.00           H  
HETATM  105  H32 UNL     1      -7.496  -5.683  -1.307  1.00  0.00           H  
HETATM  106  H33 UNL     1      -7.785  -4.019  -1.918  1.00  0.00           H  
HETATM  107  H34 UNL     1     -10.749  -5.801   0.386  1.00  0.00           H  
HETATM  108  H35 UNL     1      -9.010  -6.222   0.589  1.00  0.00           H  
HETATM  109  H36 UNL     1      -9.002  -4.792   2.323  1.00  0.00           H  
HETATM  110  H37 UNL     1     -10.491  -3.870   1.732  1.00  0.00           H  
HETATM  111  H38 UNL     1      -8.120  -2.669   1.629  1.00  0.00           H  
HETATM  112  H39 UNL     1      -8.774  -1.792  -0.690  1.00  0.00           H  
HETATM  113  H40 UNL     1     -10.114  -1.996   0.442  1.00  0.00           H  
HETATM  114  H41 UNL     1      -9.921  -3.247  -2.139  1.00  0.00           H  
HETATM  115  H42 UNL     1     -11.060  -3.651  -0.756  1.00  0.00           H  
HETATM  116  H43 UNL     1      -3.930  -2.086   1.190  1.00  0.00           H  
HETATM  117  H44 UNL     1      -4.708  -0.519   1.302  1.00  0.00           H  
HETATM  118  H45 UNL     1      -1.747   2.648   1.776  1.00  0.00           H  
HETATM  119  H46 UNL     1      -3.846   2.942   1.077  1.00  0.00           H  
HETATM  120  H47 UNL     1      -3.678   2.307  -0.541  1.00  0.00           H  
HETATM  121  H48 UNL     1      -2.820   4.003  -2.298  1.00  0.00           H  
HETATM  122  H49 UNL     1      -2.356   6.367  -2.770  1.00  0.00           H  
HETATM  123  H50 UNL     1      -0.051   7.919  -1.560  1.00  0.00           H  
HETATM  124  H51 UNL     1      -0.719   9.557  -1.877  1.00  0.00           H  
HETATM  125  H52 UNL     1      -0.271   9.010  -0.165  1.00  0.00           H  
HETATM  126  H53 UNL     1      -3.021  10.089  -0.459  1.00  0.00           H  
HETATM  127  H54 UNL     1      -3.310   9.451  -2.160  1.00  0.00           H  
HETATM  128  H55 UNL     1      -4.126   8.692  -0.784  1.00  0.00           H  
HETATM  129  H56 UNL     1      -2.327   7.193   1.416  1.00  0.00           H  
HETATM  130  H57 UNL     1      -2.775   4.859   1.881  1.00  0.00           H  
HETATM  131  H58 UNL     1      -1.625   2.107  -1.685  1.00  0.00           H  
HETATM  132  H59 UNL     1       0.064   1.700  -1.786  1.00  0.00           H  
HETATM  133  H60 UNL     1      -0.266   3.382  -1.472  1.00  0.00           H  
HETATM  134  H61 UNL     1       1.482   0.922   2.435  1.00  0.00           H  
HETATM  135  H62 UNL     1       0.997   2.193   4.221  1.00  0.00           H  
HETATM  136  H63 UNL     1      -0.604   1.965   3.581  1.00  0.00           H  
HETATM  137  H64 UNL     1      -0.580   4.346   2.910  1.00  0.00           H  
HETATM  138  H65 UNL     1       0.593   4.395   4.224  1.00  0.00           H  
HETATM  139  H66 UNL     1       2.120   5.025   2.685  1.00  0.00           H  
HETATM  140  H67 UNL     1       1.171   4.548   1.255  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4   72   79
CONECT    4    5   80
CONECT    5    6    6    7
CONECT    7    8   18   81
CONECT    8    9   82
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13
CONECT   13   14   14   83
CONECT   14   15   84
CONECT   15   16   16   85
CONECT   16   17
CONECT   17   86
CONECT   18   19   20   87
CONECT   19   88   89   90
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   30   91
CONECT   24   25   25   29
CONECT   25   26   92
CONECT   26   27   27   93
CONECT   27   28   94
CONECT   28   29   29   95
CONECT   29   96
CONECT   30   31   97
CONECT   31   32   32   33
CONECT   33   34   49   98
CONECT   34   35   99  100
CONECT   35   36   36   37
CONECT   37   38   48  101
CONECT   38   39  102  103
CONECT   39   40
CONECT   40   41   45  104
CONECT   41   42  105  106
CONECT   42   43   47
CONECT   43   44  107  108
CONECT   44   45  109  110
CONECT   45   46  111
CONECT   46   47  112  113
CONECT   47  114  115
CONECT   48   49  116  117
CONECT   49   50
CONECT   50   51   51   52
CONECT   52   53   63  118
CONECT   53   54  119  120
CONECT   54   55   55   62
CONECT   55   56  121
CONECT   56   57   57  122
CONECT   57   58   61
CONECT   58   59   60
CONECT   59  123  124  125
CONECT   60  126  127  128
CONECT   61   62   62  129
CONECT   62  130
CONECT   63   64   65
CONECT   64  131  132  133
CONECT   65   66   66   67
CONECT   67   68   71  134
CONECT   68   69  135  136
CONECT   69   70  137  138
CONECT   70   71  139  140
CONECT   71   72
CONECT   72   73   73
END
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SMILES for HMDB0015455 (Quinupristin)

CC[C@H]1NC(=O)[C@@H](NC(=O)C2=NC=CC=C2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](CC2=CC=C(C=C2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C1=CC=CC=C1
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INCHI for HMDB0015455 (Quinupristin)

InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35?,37-,38+,39?,40+,43-,44+,45+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5DElta-(3-quinuclidinyl)thiomethylpristinamycin iaHMDB
Chemical FormulaC53H67N9O10S
Average Molecular Weight1022.218
Monoisotopic Molecular Weight1021.473160099
IUPAC NameN-[(3S,6S,12R,15S,16R,19S)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0⁶,¹⁰]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
Traditional Namequinupristin
CAS Registry Number120138-50-3
SMILES
CC[C@H]1NC(=O)[C@@H](NC(=O)C2=NC=CC=C2O)[C@@H](C)OC(=O)[C@@H](NC(=O)C2CC(=O)C(CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](CC2=CC=C(C=C2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35?,37-,38+,39?,40+,43-,44+,45+/m1/s1
InChI KeyWTHRRGMBUAHGNI-MJWHERSYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassDepsipeptides
Direct ParentCyclic depsipeptides
Alternative Parents
Substituents
  • Cyclic depsipeptide
  • Macrolide lactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid ester
  • Macrolactam
  • Alpha-amino acid or derivatives
  • Pyridine carboxylic acid or derivatives
  • Pyridinecarboxamide
  • 2-heteroaryl carboxamide
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Quinuclidine
  • Tertiary aliphatic/aromatic amine
  • Piperidinone
  • Hydroxypyridine
  • Monocyclic benzene moiety
  • Piperidine
  • Benzenoid
  • Pyridine
  • Vinylogous acid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid ester
  • Ketone
  • Lactam
  • Lactone
  • Cyclic ketone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Organoheterocyclic compound
  • Amine
  • Organic oxide
  • Organooxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.044 g/LNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP2.99ALOGPS
logP2.18ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.45ChemAxon
pKa (Strongest Basic)8.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area231.2 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity272.84 m³·mol⁻¹ChemAxon
Polarizability107.02 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+300.330932474
DeepCCS[M-H]-298.51530932474
DeepCCS[M-2H]-332.54730932474
DeepCCS[M+Na]+306.56830932474
AllCCS[M+H]+313.332859911
AllCCS[M+H-H2O]+313.732859911
AllCCS[M+NH4]+312.832859911
AllCCS[M+Na]+312.732859911
AllCCS[M-H]-214.432859911
AllCCS[M+Na-2H]-219.732859911
AllCCS[M+HCOO]-225.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.9 minutes32390414
Predicted by Siyang on May 30, 202214.7264 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.8 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid127.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3442.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid133.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid265.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid172.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid133.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid417.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid656.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)987.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1261.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid543.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2210.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid408.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid440.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate260.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA460.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water15.9 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupristin 10V, Positive-QTOFsplash10-0c00-6970000181-0021de1f1b30de2483f92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupristin 20V, Positive-QTOFsplash10-0h4o-2920000022-e4668837cc5c1097a5c62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupristin 40V, Positive-QTOFsplash10-0fb9-3892312000-c8bc1d8139f72acffaba2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupristin 10V, Negative-QTOFsplash10-03dl-1952020010-0842fbe50825cbb08da52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupristin 20V, Negative-QTOFsplash10-052f-1910000011-7462578de298c38c44e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupristin 40V, Negative-QTOFsplash10-0006-0900100000-b123fe4501640b802cd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupristin 10V, Positive-QTOFsplash10-00di-9100000001-eaa02d5f171652e684682021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupristin 20V, Positive-QTOFsplash10-00di-9500000012-190a4b6a9e83296377d62021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupristin 40V, Positive-QTOFsplash10-01t9-9300000125-1464978e45207a6789af2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupristin 10V, Negative-QTOFsplash10-00di-9000000001-7f4cef8f5acead1cb1a32021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupristin 20V, Negative-QTOFsplash10-0006-9400000014-979b65d16b1acb016f952021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupristin 40V, Negative-QTOFsplash10-0006-7900000000-e4ef6350037b608e09ad2021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01369 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01369 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26329518
KEGG Compound IDC08032
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkQuinupristin
METLIN IDNot Available
PubChem Compound23724509
PDB IDNot Available
ChEBI ID8732
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Lamb HM, Figgitt DP, Faulds D: Quinupristin/dalfopristin: a review of its use in the management of serious gram-positive infections. Drugs. 1999 Dec;58(6):1061-97. [PubMed:10651391 ]
  2. Paradisi F, Corti G, Messeri D: Antistaphylococcal (MSSA, MRSA, MSSE, MRSE) antibiotics. Med Clin North Am. 2001 Jan;85(1):1-17. [PubMed:11190346 ]
  3. Allington DR, Rivey MP: Quinupristin/dalfopristin: a therapeutic review. Clin Ther. 2001 Jan;23(1):24-44. [PubMed:11219478 ]
  4. Manzella JP: Quinupristin-dalfopristin: a new antibiotic for severe gram-positive infections. Am Fam Physician. 2001 Dec 1;64(11):1863-6. [PubMed:11764864 ]

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Rubinstein E, Prokocimer P, Talbot GH: Safety and tolerability of quinupristin/dalfopristin: administration guidelines. J Antimicrob Chemother. 1999 Sep;44 Suppl A:37-46. [PubMed:10511396 ]
  2. Bearden DT: Clinical pharmacokinetics of quinupristin/dalfopristin. Clin Pharmacokinet. 2004;43(4):239-52. [PubMed:15005638 ]
  3. Delgado G Jr, Neuhauser MM, Bearden DT, Danziger LH: Quinupristin-dalfopristin: an overview. Pharmacotherapy. 2000 Dec;20(12):1469-85. [PubMed:11130220 ]