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Showing metabocard for Rifapentine (HMDB0015332)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (7) Show 7 proteinsXML
enzymes (7) Show 7 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:57 UTC
HMDB IDHMDB0015332
Secondary Accession Numbers
  • HMDB15332
Metabolite Identification
Common NameRifapentine
DescriptionRifapentine is only found in individuals that have used or taken this drug. It is an antibiotic drug used in the treatment of tuberculosis.Rifapentine has shown higher bacteriostatic and bactericidal activities especially against intracellular bacteria growing in human monocyte-derived macrophages. Rifapentine inhibits DNA-dependent RNA polymerase in susceptible strains of M. tuberculosis. Rifapentine acts via the inhibition of DNA-dependent RNA polymerase, leading to a suppression of RNA synthesis and cell death.
Structure
Data?1582753285
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015332 (Rifapentine)


  Mrv1652307201922402D          

 77 82  0  0  1  0            999 V2000
   10.6977    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1413    6.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1070    3.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6252    5.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    4.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9243    7.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    7.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9267   -0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2611    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3153    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9097    0.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1202   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6612    0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532    6.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1367    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5575    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3973    2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8182    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456    6.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4278    1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8182    1.8272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6576    6.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2544    3.3857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8505    4.9567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.5132    7.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  0  0  0  0
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 39 76  1  1  0  0  0
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M  END
Download

3D MOL for HMDB0015332 (Rifapentine)

HMDB0015332
     RDKit          3D
Rifapentine
127132  0  0  0  0  0  0  0  0999 V2000
   -5.6652    4.4554   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    3.7918   -0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    2.8043   -1.6582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9109    3.0316   -2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    4.1690   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    4.6715   -1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    5.2446   -0.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0791    6.7169   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    5.2270    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    3.9436    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    3.2008    2.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    3.7223    3.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    1.9677    2.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    1.2006    3.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    1.4898    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    0.1920    2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.3765    3.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.3868    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.3057    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -0.0593    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.0449    0.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -1.0504   -0.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022   -1.2741   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -1.3268   -2.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015332 (Rifapentine)


  Mrv1652307201922402D          

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M  END
> <DATABASE_ID>
HMDB0015332

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=N/N1CCN(CC1)C1CCCC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17-,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1

> <INCHI_KEY>
WDZCUPBHRAEYDL-IWVAIHGYSA-N

> <FORMULA>
C47H64N4O12

> <MOLECULAR_WEIGHT>
877.0307

> <EXACT_MASS>
876.452073532

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
93.79177626190153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,21Z)-26-[(1E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl]-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
3.82139874122348

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.070039342783351

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.637373058200926

> <JCHEM_PKA_STRONGEST_BASIC>
15.131291887889159

> <JCHEM_POLAR_SURFACE_AREA>
223.63999999999993

> <JCHEM_REFRACTIVITY>
242.75110000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,21Z)-26-[(1E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl]-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015332 (Rifapentine)

HMDB0015332
     RDKit          3D
Rifapentine
127132  0  0  0  0  0  0  0  0999 V2000
   -5.6652    4.4554   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025    3.7918   -0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036    2.8043   -1.6582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9109    3.0316   -2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    4.1690   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    4.6715   -1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    5.2446   -0.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0791    6.7169   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146    5.2270    1.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    3.9436    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    3.2008    2.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557    3.7223    3.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    1.9677    2.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    1.2006    3.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    1.4898    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    0.1920    2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.3765    3.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.3868    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    0.3057    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -0.0593    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.0449    0.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -1.0504   -0.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022   -1.2741   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -1.3268   -2.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650   -1.6180   -2.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930   -0.6414   -2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973   -0.5478   -3.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0147   -0.5306   -3.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4274   -0.2967   -2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3428   -1.0678   -1.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210   -1.9815   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1446   -0.8165   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    1.6182    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    2.0218   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    2.2162    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    3.4740    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    4.5594    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    5.0755   -0.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -1.6960    2.6253 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -2.4758    3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -2.7882    3.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -3.2530    4.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -3.1836    5.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -4.0890    4.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -4.3865    2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -3.7348    2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -4.0456    1.5820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6717   -5.4746    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -3.4405    0.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2067   -2.5319    0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -2.7163   -0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4273   -2.3735    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -1.4713   -1.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9029   -1.7699   -1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -0.9291   -2.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0283   -1.9703   -2.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.3170   -1.7500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3575    0.7741   -2.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911    0.7362   -3.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    1.2621   -4.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4667    0.2781   -2.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671    1.4208   -1.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8241    1.5677    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324    5.0076   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5769    3.8951   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6190    5.3117   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    2.7569   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    2.2812   -3.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149    4.5544   -3.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    7.3572    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    7.0691   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    6.9591   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    4.6740    2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    3.9650    4.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740    2.9744    3.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    1.5377    4.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -0.6331    4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    0.7499   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -0.5044   -2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -2.2804   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253   -2.0478   -3.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623   -0.2921   -3.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465    0.3755   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734    0.3408   -4.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619   -1.4171   -4.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4100   -1.4798   -4.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3664    0.2839   -4.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4341   -0.7571   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4277    0.7809   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741   -2.1438   -1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3723   -0.7411   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8715   -2.0886   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -2.8714   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539    0.1336   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557   -0.9043    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    2.5831   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -2.2154    3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -2.2660    6.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -3.2197    5.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421   -4.0499    6.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -4.5767    5.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -5.4043    2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -2.5966    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -3.6263    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -6.0756    2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -5.4676    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858   -5.9561    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -4.2056   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -2.9581   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -3.3640   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796   -1.5112    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070   -1.9480    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916   -3.1686    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -0.6403   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -1.0352   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5499   -2.9106   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504   -0.0248   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2513    1.4405   -5.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6585    2.2085   -4.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9532    1.5000    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    0.7738    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875    2.5912    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62124  1  1
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 63126  1  0
 63127  1  0
M  END
Download

PDB for HMDB0015332 (Rifapentine)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      19.969   3.162   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.798  -1.076   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.064  12.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.733   6.478   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.834   9.884   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.861   7.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.659  13.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415  10.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.754  14.875   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.397  -0.656   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.021   0.724   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.174   1.300   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.389   2.213   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.765   0.729   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.891  -0.489   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.901   1.744   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.166  12.094   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.055   3.126   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.974   0.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.675   3.750   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.594   1.359   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.658  11.708   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.998   3.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.327   3.411   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.256   0.525   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.161  11.442   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.142   6.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.388   9.253   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.279   6.807   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.292  13.249   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.585   0.994   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.453   3.232   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.709  11.980   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.972   5.423   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.698   4.554   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.905   6.990   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.219   2.314   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.926   4.812   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.958   7.835   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.342   5.283   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.330   4.736   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.834   3.004   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.444  10.488   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.557   7.693   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.018   8.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.737   0.692   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.386   9.509   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      13.417   3.974   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      10.271   1.161   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      17.205   1.618   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      14.444   2.867   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      19.625  14.177   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      20.534   4.845   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      20.509   8.189   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.913   4.623   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      11.076   6.100   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.650   1.968   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      11.489   8.661   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.924  -0.702   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      14.902  13.692   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.399  10.743   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.563  11.663   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       7.845   9.237   0.000  0.00  0.00           O+0
HETATM   64  H   UNK     0      15.721   2.745   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      18.901   2.297   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      14.870  -0.782   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      13.032  13.602   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.997  13.071   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.366   1.864   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      17.359   4.575   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      15.438  10.111   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      17.627   6.337   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      17.071   8.503   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      14.387  10.500   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      19.774   3.556   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      17.491   7.458   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      16.380   9.410   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   47                                                            
CONECT    9   60                                                            
CONECT   10   11   15                                                       
CONECT   11   10   16                                                       
CONECT   12   13   14   64                                                  
CONECT   13   12   24   65                                                  
CONECT   14   12   25   66                                                  
CONECT   15   10   31                                                       
CONECT   16   11   31                                                       
CONECT   17   22   33   67                                                  
CONECT   18   20   50                                                       
CONECT   19   21   50                                                       
CONECT   20   18   51                                                       
CONECT   21   19   51                                                       
CONECT   22   17   61   68                                                  
CONECT   23   32   48   69                                                  
CONECT   24    1   13   38   70                                             
CONECT   25    2   14   46                                                  
CONECT   26    3   33   43   71                                             
CONECT   27    4   38   39   72                                             
CONECT   28    5   39   43   73                                             
CONECT   29    6   40   44                                                  
CONECT   30    7   52   62                                                  
CONECT   31   15   16   50                                                  
CONECT   32   23   37   41                                                  
CONECT   33   17   26   60   74                                             
CONECT   34   35   36   41                                                  
CONECT   35   34   40   42                                                  
CONECT   36   34   44   45                                                  
CONECT   37   32   42   49                                                  
CONECT   38   24   27   53   75                                             
CONECT   39   27   28   54   76                                             
CONECT   40   29   35   55                                                  
CONECT   41   32   34   56                                                  
CONECT   42   35   37   57                                                  
CONECT   43   26   28   62   77                                             
CONECT   44   29   36   63                                                  
CONECT   45   36   47   58                                                  
CONECT   46   25   49   59                                                  
CONECT   47    8   45   61   63                                             
CONECT   48   23   51                                                       
CONECT   49   37   46                                                       
CONECT   50   18   19   31                                                  
CONECT   51   20   21   48                                                  
CONECT   52   30                                                            
CONECT   53   38                                                            
CONECT   54   39                                                            
CONECT   55   40                                                            
CONECT   56   41                                                            
CONECT   57   42                                                            
CONECT   58   45                                                            
CONECT   59   46                                                            
CONECT   60    9   33                                                       
CONECT   61   22   47                                                       
CONECT   62   30   43                                                       
CONECT   63   44   47                                                       
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   17                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   33                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   43                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  164    0
END
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3D PDB for HMDB0015332 (Rifapentine)

COMPND    HMDB0015332
HETATM    1  C1  UNL     1      -5.665   4.455  -0.898  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.502   3.792  -0.792  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.204   2.804  -1.658  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.911   3.032  -2.403  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.224   4.169  -2.217  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.117   4.672  -1.000  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.289   5.245  -0.108  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.079   6.717  -0.413  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.715   5.227   1.241  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.412   3.944   1.715  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.066   3.201   2.676  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.256   3.722   3.386  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.585   1.968   2.978  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.230   1.201   3.945  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.433   1.490   2.298  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.032   0.192   2.735  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.835  -0.376   3.706  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.099  -0.387   2.162  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.781   0.306   1.200  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.963  -0.059   0.364  1.00  0.00           C  
HETATM   21  N1  UNL     1       3.701  -1.045   0.239  1.00  0.00           N  
HETATM   22  N2  UNL     1       4.760  -1.050  -0.674  1.00  0.00           N  
HETATM   23  C16 UNL     1       4.602  -1.274  -2.079  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.839  -1.327  -2.894  1.00  0.00           C  
HETATM   25  N3  UNL     1       7.065  -1.618  -2.236  1.00  0.00           N  
HETATM   26  C18 UNL     1       8.093  -0.641  -2.462  1.00  0.00           C  
HETATM   27  C19 UNL     1       8.497  -0.548  -3.904  1.00  0.00           C  
HETATM   28  C20 UNL     1      10.015  -0.531  -3.927  1.00  0.00           C  
HETATM   29  C21 UNL     1      10.427  -0.297  -2.507  1.00  0.00           C  
HETATM   30  C22 UNL     1       9.343  -1.068  -1.736  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.921  -1.982  -0.852  1.00  0.00           C  
HETATM   32  C24 UNL     1       6.145  -0.816  -0.224  1.00  0.00           C  
HETATM   33  C25 UNL     1       1.347   1.618   0.781  1.00  0.00           C  
HETATM   34  O6  UNL     1       2.247   2.022  -0.186  1.00  0.00           O  
HETATM   35  C26 UNL     1       0.230   2.216   1.338  1.00  0.00           C  
HETATM   36  C27 UNL     1      -0.310   3.474   1.071  1.00  0.00           C  
HETATM   37  C28 UNL     1       0.038   4.559   0.175  1.00  0.00           C  
HETATM   38  O7  UNL     1       1.023   5.075  -0.395  1.00  0.00           O  
HETATM   39  N4  UNL     1       1.518  -1.696   2.625  1.00  0.00           N  
HETATM   40  C29 UNL     1       2.155  -2.476   3.261  1.00  0.00           C  
HETATM   41  O8  UNL     1       3.561  -2.788   3.038  1.00  0.00           O  
HETATM   42  C30 UNL     1       1.619  -3.253   4.386  1.00  0.00           C  
HETATM   43  C31 UNL     1       2.213  -3.184   5.775  1.00  0.00           C  
HETATM   44  C32 UNL     1       0.558  -4.089   4.229  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.089  -4.387   2.924  1.00  0.00           C  
HETATM   46  C34 UNL     1      -0.969  -3.735   2.244  1.00  0.00           C  
HETATM   47  C35 UNL     1      -2.287  -4.046   1.582  1.00  0.00           C  
HETATM   48  C36 UNL     1      -2.672  -5.475   1.423  1.00  0.00           C  
HETATM   49  C37 UNL     1      -2.303  -3.441   0.202  1.00  0.00           C  
HETATM   50  O9  UNL     1      -1.207  -2.532   0.205  1.00  0.00           O  
HETATM   51  C38 UNL     1      -3.524  -2.716  -0.251  1.00  0.00           C  
HETATM   52  C39 UNL     1      -4.427  -2.373   0.916  1.00  0.00           C  
HETATM   53  C40 UNL     1      -3.150  -1.471  -1.018  1.00  0.00           C  
HETATM   54  O10 UNL     1      -1.903  -1.770  -1.609  1.00  0.00           O  
HETATM   55  C41 UNL     1      -4.013  -0.929  -2.044  1.00  0.00           C  
HETATM   56  C42 UNL     1      -5.028  -1.970  -2.461  1.00  0.00           C  
HETATM   57  C43 UNL     1      -4.768   0.317  -1.750  1.00  0.00           C  
HETATM   58  O11 UNL     1      -5.358   0.774  -2.974  1.00  0.00           O  
HETATM   59  C44 UNL     1      -6.691   0.736  -3.264  1.00  0.00           C  
HETATM   60  C45 UNL     1      -7.114   1.262  -4.595  1.00  0.00           C  
HETATM   61  O12 UNL     1      -7.467   0.278  -2.423  1.00  0.00           O  
HETATM   62  C46 UNL     1      -4.167   1.421  -1.047  1.00  0.00           C  
HETATM   63  C47 UNL     1      -4.824   1.568   0.310  1.00  0.00           C  
HETATM   64  H1  UNL     1      -5.832   5.008  -1.873  1.00  0.00           H  
HETATM   65  H2  UNL     1      -6.577   3.895  -0.575  1.00  0.00           H  
HETATM   66  H3  UNL     1      -5.619   5.312  -0.154  1.00  0.00           H  
HETATM   67  H4  UNL     1      -5.078   2.757  -2.344  1.00  0.00           H  
HETATM   68  H5  UNL     1      -2.537   2.281  -3.075  1.00  0.00           H  
HETATM   69  H6  UNL     1      -1.815   4.554  -3.192  1.00  0.00           H  
HETATM   70  H7  UNL     1      -1.845   7.357   0.074  1.00  0.00           H  
HETATM   71  H8  UNL     1      -0.089   7.069  -0.030  1.00  0.00           H  
HETATM   72  H9  UNL     1      -1.121   6.959  -1.494  1.00  0.00           H  
HETATM   73  H10 UNL     1      -3.567   4.674   2.942  1.00  0.00           H  
HETATM   74  H11 UNL     1      -2.944   3.965   4.425  1.00  0.00           H  
HETATM   75  H12 UNL     1      -4.074   2.974   3.445  1.00  0.00           H  
HETATM   76  H13 UNL     1      -3.037   1.538   4.427  1.00  0.00           H  
HETATM   77  H14 UNL     1      -1.419  -0.633   4.319  1.00  0.00           H  
HETATM   78  H15 UNL     1       3.285   0.750  -0.364  1.00  0.00           H  
HETATM   79  H16 UNL     1       3.893  -0.504  -2.500  1.00  0.00           H  
HETATM   80  H17 UNL     1       4.093  -2.280  -2.196  1.00  0.00           H  
HETATM   81  H18 UNL     1       5.725  -2.048  -3.756  1.00  0.00           H  
HETATM   82  H19 UNL     1       5.962  -0.292  -3.351  1.00  0.00           H  
HETATM   83  H20 UNL     1       7.847   0.376  -2.105  1.00  0.00           H  
HETATM   84  H21 UNL     1       8.073   0.341  -4.394  1.00  0.00           H  
HETATM   85  H22 UNL     1       8.162  -1.417  -4.499  1.00  0.00           H  
HETATM   86  H23 UNL     1      10.410  -1.480  -4.364  1.00  0.00           H  
HETATM   87  H24 UNL     1      10.366   0.284  -4.602  1.00  0.00           H  
HETATM   88  H25 UNL     1      11.434  -0.757  -2.325  1.00  0.00           H  
HETATM   89  H26 UNL     1      10.428   0.781  -2.272  1.00  0.00           H  
HETATM   90  H27 UNL     1       9.574  -2.144  -1.890  1.00  0.00           H  
HETATM   91  H28 UNL     1       9.372  -0.741  -0.679  1.00  0.00           H  
HETATM   92  H29 UNL     1       7.871  -2.089  -0.340  1.00  0.00           H  
HETATM   93  H30 UNL     1       6.275  -2.871  -0.818  1.00  0.00           H  
HETATM   94  H31 UNL     1       6.454   0.134  -0.646  1.00  0.00           H  
HETATM   95  H32 UNL     1       6.256  -0.904   0.858  1.00  0.00           H  
HETATM   96  H33 UNL     1       2.593   2.583  -0.802  1.00  0.00           H  
HETATM   97  H34 UNL     1       4.266  -2.215   3.439  1.00  0.00           H  
HETATM   98  H35 UNL     1       2.001  -2.266   6.312  1.00  0.00           H  
HETATM   99  H36 UNL     1       3.339  -3.220   5.696  1.00  0.00           H  
HETATM  100  H37 UNL     1       1.942  -4.050   6.368  1.00  0.00           H  
HETATM  101  H38 UNL     1       0.197  -4.577   5.159  1.00  0.00           H  
HETATM  102  H39 UNL     1       0.341  -5.404   2.525  1.00  0.00           H  
HETATM  103  H40 UNL     1      -0.835  -2.597   1.968  1.00  0.00           H  
HETATM  104  H41 UNL     1      -3.074  -3.626   2.277  1.00  0.00           H  
HETATM  105  H42 UNL     1      -2.661  -6.076   2.348  1.00  0.00           H  
HETATM  106  H43 UNL     1      -3.733  -5.468   1.033  1.00  0.00           H  
HETATM  107  H44 UNL     1      -2.086  -5.956   0.592  1.00  0.00           H  
HETATM  108  H45 UNL     1      -2.019  -4.206  -0.526  1.00  0.00           H  
HETATM  109  H46 UNL     1      -0.370  -2.958  -0.101  1.00  0.00           H  
HETATM  110  H47 UNL     1      -4.089  -3.364  -0.924  1.00  0.00           H  
HETATM  111  H48 UNL     1      -5.080  -1.511   0.557  1.00  0.00           H  
HETATM  112  H49 UNL     1      -3.907  -1.948   1.791  1.00  0.00           H  
HETATM  113  H50 UNL     1      -5.092  -3.169   1.251  1.00  0.00           H  
HETATM  114  H51 UNL     1      -2.913  -0.640  -0.286  1.00  0.00           H  
HETATM  115  H52 UNL     1      -1.736  -1.035  -2.259  1.00  0.00           H  
HETATM  116  H53 UNL     1      -3.377  -0.701  -2.966  1.00  0.00           H  
HETATM  117  H54 UNL     1      -5.670  -2.304  -1.621  1.00  0.00           H  
HETATM  118  H55 UNL     1      -5.636  -1.616  -3.331  1.00  0.00           H  
HETATM  119  H56 UNL     1      -4.550  -2.911  -2.851  1.00  0.00           H  
HETATM  120  H57 UNL     1      -5.650  -0.025  -1.170  1.00  0.00           H  
HETATM  121  H58 UNL     1      -6.251   1.440  -5.257  1.00  0.00           H  
HETATM  122  H59 UNL     1      -7.866   0.563  -5.055  1.00  0.00           H  
HETATM  123  H60 UNL     1      -7.659   2.208  -4.428  1.00  0.00           H  
HETATM  124  H61 UNL     1      -3.095   1.227  -0.842  1.00  0.00           H  
HETATM  125  H62 UNL     1      -5.953   1.500   0.239  1.00  0.00           H  
HETATM  126  H63 UNL     1      -4.554   0.774   1.012  1.00  0.00           H  
HETATM  127  H64 UNL     1      -4.688   2.591   0.743  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3
CONECT    3    4   62   67
CONECT    4    5    5   68
CONECT    5    6   69
CONECT    6    7
CONECT    7    8    9   37
CONECT    8   70   71   72
CONECT    9   10
CONECT   10   11   11   36
CONECT   11   12   13
CONECT   12   73   74   75
CONECT   13   14   15   15
CONECT   14   76
CONECT   15   16   35
CONECT   16   17   18   18
CONECT   17   77
CONECT   18   19   39
CONECT   19   20   33   33
CONECT   20   21   21   78
CONECT   21   22
CONECT   22   23   32
CONECT   23   24   79   80
CONECT   24   25   81   82
CONECT   25   26   31
CONECT   26   27   30   83
CONECT   27   28   84   85
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   90   91
CONECT   31   32   92   93
CONECT   32   94   95
CONECT   33   34   35
CONECT   34   96
CONECT   35   36   36
CONECT   36   37
CONECT   37   38   38
CONECT   39   40   40
CONECT   40   41   42
CONECT   41   97
CONECT   42   43   44   44
CONECT   43   98   99  100
CONECT   44   45  101
CONECT   45   46   46  102
CONECT   46   47  103
CONECT   47   48   49  104
CONECT   48  105  106  107
CONECT   49   50   51  108
CONECT   50  109
CONECT   51   52   53  110
CONECT   52  111  112  113
CONECT   53   54   55  114
CONECT   54  115
CONECT   55   56   57  116
CONECT   56  117  118  119
CONECT   57   58   62  120
CONECT   58   59
CONECT   59   60   61   61
CONECT   60  121  122  123
CONECT   62   63  124
CONECT   63  125  126  127
END
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SMILES for HMDB0015332 (Rifapentine)

[H]\C(=N/N1CCN(CC1)C1CCCC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O
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INCHI for HMDB0015332 (Rifapentine)

InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17-,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC47H64N4O12
Average Molecular Weight877.0307
Monoisotopic Molecular Weight876.452073532
IUPAC Name(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,21Z)-26-[(1E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl]-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate
Traditional Name(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,21Z)-26-[(1E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl]-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate
CAS Registry Number61379-65-5
SMILES
[H]\C(=N/N1CCN(CC1)C1CCCC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O
InChI Identifier
InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17-,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1
InChI KeyWDZCUPBHRAEYDL-IWVAIHGYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassNot Available
Direct ParentNaphthofurans
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.021 g/LNot Available
LogP4Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP4.74ALOGPS
logP3.82ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-1.6ChemAxon
pKa (Strongest Basic)15.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area223.64 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity242.75 m³·mol⁻¹ChemAxon
Polarizability93.79 ųChemAxon
Number of Rings6ChemAxon
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]+284.48530932474
DeepCCS[M-H]-282.76130932474
DeepCCS[M-2H]-317.03830932474
DeepCCS[M+Na]+290.67130932474
AllCCS[M+H]+287.032859911
AllCCS[M+H-H2O]+286.932859911
AllCCS[M+NH4]+287.132859911
AllCCS[M+Na]+287.132859911
AllCCS[M-H]-256.232859911
AllCCS[M+Na-2H]-262.432859911
AllCCS[M+HCOO]-269.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Rifapentine[H]\C(=N/N1CCN(CC1)C1CCCC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O7250.3Standard polar33892256
Rifapentine[H]\C(=N/N1CCN(CC1)C1CCCC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O5788.3Standard non polar33892256
Rifapentine[H]\C(=N/N1CCN(CC1)C1CCCC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O6075.5Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifapentine 10V, Positive-QTOFsplash10-0aor-0300000190-d118c1ac8e3c60e6452b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifapentine 20V, Positive-QTOFsplash10-014l-2100002290-b441d6ad4afc88a626242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifapentine 40V, Positive-QTOFsplash10-014l-9700006020-ee8161658ea49259d1682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifapentine 10V, Negative-QTOFsplash10-004i-0100001290-6aa51e29ae4edc2dea4f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifapentine 20V, Negative-QTOFsplash10-066r-2500003190-ac076b0cb13b991b003a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifapentine 40V, Negative-QTOFsplash10-0a6r-9200008320-465071920392bca6a7792016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifapentine 10V, Positive-QTOFsplash10-056r-0000000390-f812402cd842a853749c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifapentine 20V, Positive-QTOFsplash10-0690-0000000190-f6ddb4327cad4885918e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifapentine 40V, Positive-QTOFsplash10-0cfr-7600001490-17f0e57624f1de4d2dee2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifapentine 10V, Negative-QTOFsplash10-004i-1000000290-3b4cef67ccc26d401a392021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifapentine 20V, Negative-QTOFsplash10-0a4i-9000000010-4e966171b9c3614260a02021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifapentine 40V, Negative-QTOFsplash10-0a4m-9500006520-7a1bb51257442c63c7842021-10-11Wishart 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 DB01201 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01201 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRifapentine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available

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. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Cytochrome P450 2C9
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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
3. Cytochrome P450 3A43
General function:
Involved in monooxygenase activity
Specific function:
Exhibits low testosterone 6-beta-hydroxylase activity.
Gene Name:
CYP3A43
Uniprot ID:
Q9HB55
Molecular weight:
57756.285
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
4. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
5. Cytochrome P450 3A5
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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
6. Cytochrome P450 3A7
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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A7
Uniprot ID:
P24462
Molecular weight:
57525.03
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
7. Cytochrome P450 2C8
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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:
CYP2C8
Uniprot ID:
P10632
Molecular weight:
55824.275
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]