Hmdb loader

Showing metabocard for Rifabutin (HMDB0014753)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:44 UTC
HMDB IDHMDB0014753
Secondary Accession Numbers
  • HMDB14753
Metabolite Identification
Common NameRifabutin
DescriptionRifabutin is only found in individuals that have used or taken this drug. It is a broad-spectrum antibiotic that is being used as prophylaxis against disseminated Mycobacterium avium complex infection in HIV-positive patients. [PubChem]Rifabutin acts via the inhibition of DNA-dependent RNA polymerase in gram-positive and some gram-negative bacteria, leading to a suppression of RNA synthesis and cell death.
Structure
Data?1582753217
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014753 (Rifabutin)


  Mrv1652307191923542D          

 74 79  0  0  1  0            999 V2000
   10.0063    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4031    3.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0014753 (Rifabutin)

HMDB0014753
     RDKit          3D
Rifabutin
123128  0  0  0  0  0  0  0  0999 V2000
   -5.7203    4.7317   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    4.5451    0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    3.7186    0.6968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6478    4.6219    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    5.2041   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    4.7576   -1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    3.6358   -1.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4486    2.3511   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    3.5967   -3.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0014753 (Rifabutin)


  Mrv1652307191923542D          

 74 79  0  0  1  0            999 V2000
   10.0063    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0014753

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C1=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)=NC2=C3NC4(CCN(CC(C)C)CC4)N=C3C3=C(C(O)=C(C)C4=C3C(=O)[C@](C)(O4)O1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12-,20-15-,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1

> <INCHI_KEY>
ATEBXHFBFRCZMA-DVAZEERGSA-N

> <FORMULA>
C46H62N4O11

> <MOLECULAR_WEIGHT>
847.0047

> <EXACT_MASS>
846.441508846

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
91.09717712030051

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.442909494597126

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.051491510897855

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.287617197394911

> <JCHEM_PKA_STRONGEST_BASIC>
7.902670437392408

> <JCHEM_POLAR_SURFACE_AREA>
209.03999999999996

> <JCHEM_REFRACTIVITY>
233.16620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014753 (Rifabutin)

HMDB0014753
     RDKit          3D
Rifabutin
123128  0  0  0  0  0  0  0  0999 V2000
   -5.7203    4.7317   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    4.5451    0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731    3.7186    0.6968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6478    4.6219    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    5.2041   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    4.7576   -1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    3.6358   -1.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4486    2.3511   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    3.5967   -3.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    2.3066   -3.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    1.4244   -4.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    1.7581   -5.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    0.2408   -4.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.6968   -5.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -0.0221   -3.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    0.9002   -2.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    2.1146   -2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    3.3534   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    4.2897   -1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.3712   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    0.9938   -0.6670 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.1650   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242    0.8430   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232   -0.0522    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    0.2202    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8841   -0.6148    2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682   -0.5539    2.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9055    0.8041    3.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -1.0669    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    0.6803    2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -0.0028    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -1.0715   -0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.9486   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638   -1.8555   -2.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032   -3.1698   -2.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -4.2680   -2.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -5.3719   -1.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -4.4216   -2.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027   -5.7420   -2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -3.4871   -1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819   -2.5600   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -2.8813    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -3.5360    1.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8197   -4.1435    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354   -2.4506    1.9863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6926   -2.9536    3.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -1.9861    1.4765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9902   -2.9004    1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -0.5963    2.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0051   -0.0305    2.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    0.2609    0.9600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8536   -0.5308    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    1.4469    1.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7080    1.7009    0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0035    1.4819    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1192    1.7949    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1982    1.0287    2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792    2.6787    1.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2811    3.2756    3.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -1.4007   -3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -2.0715   -4.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    5.3895   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    5.3165   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    3.8148   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    3.2863   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    4.7444    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    6.3297   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.4444   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    2.2791   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    2.3016   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977    2.8079   -5.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    1.5836   -6.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    1.1215   -5.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -0.4775   -6.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211    1.8404    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.9242   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -1.0863    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106    0.2636    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992   -1.6795    2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -0.4478    3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7167   -1.2565    3.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1798    1.6265    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0519    0.8826    4.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9100    1.0002    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413   -1.7496    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4866   -0.2638    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3696   -1.6998    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    0.4718    3.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    1.7927    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    0.4614    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -1.0770    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -1.9347   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -5.3958   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -6.3524   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -6.2792   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288   -5.5679   -3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -3.4408   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   -1.4637   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -2.6674    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -4.3042    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -4.9725   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -3.4851   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0014753 (Rifabutin)

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  C   UNK     0      18.678   0.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.772   2.326   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.908   5.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.219   7.212   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.184  -4.814   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.293   2.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.606  -1.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.433  -3.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.456  -5.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.771  -5.677   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.474  -7.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.674   5.975   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.204   5.500   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.218   6.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.981  -5.395   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.050  -0.593   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.712   1.991   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.541  -0.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.204   1.608   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.558  -5.526   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.110  -0.257   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.187   0.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.904   4.661   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.735   5.750   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.320  -3.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.156   2.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.093  -0.932   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.354  -2.602   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.075  -4.651   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.536  -4.774   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.079  -0.539   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.738   0.034   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.770  -1.906   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.148   0.733   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.531   2.225   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.859   2.838   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.864   3.514   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.171   0.619   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.799  -1.117   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.123   1.568   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.404  -2.432   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.832  -3.029   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.335  -2.594   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.140   5.086   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.471  -4.167   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.635   0.890   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      10.392   4.148   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      10.449  -0.092   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      11.068   2.322   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      14.618   0.125   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0       0.206  -5.506   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.402   4.391   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.705   0.744   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.299  -0.771   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.608   1.972   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.998  -1.830   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.934   6.405   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.735  -6.089   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       7.088  -5.016   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.976  -3.115   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.042  -4.417   0.000  0.00  0.00           O+0
HETATM   62  H   UNK     0       4.395   7.489   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.544   6.892   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.330   7.591   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.609  -6.889   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.741  -7.054   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.901   3.487   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.456  -2.736   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.606   1.618   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.421  -0.649   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.337  -3.458   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.130   2.637   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.364   0.495   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.784  -1.750   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   26                                                            
CONECT    7   27                                                            
CONECT    8   28                                                            
CONECT    9   29                                                            
CONECT   10   45                                                            
CONECT   11   58                                                            
CONECT   12   13   14   62                                                  
CONECT   13   12   23   63                                                  
CONECT   14   12   24   64                                                  
CONECT   15   20   30   65                                                  
CONECT   16   18   46                                                       
CONECT   17   19   46                                                       
CONECT   18   16   50                                                       
CONECT   19   17   50                                                       
CONECT   20   15   59   66                                                  
CONECT   21   22   50                                                       
CONECT   22    1    2   21                                                  
CONECT   23    3   13   37   67                                             
CONECT   24    4   14   44                                                  
CONECT   25    5   30   41   68                                             
CONECT   26    6   37   38   69                                             
CONECT   27    7   38   41   70                                             
CONECT   28    8   39   42                                                  
CONECT   29    9   51   60                                                  
CONECT   30   15   25   58   71                                             
CONECT   31   32   33   34                                                  
CONECT   32   31   39   40                                                  
CONECT   33   31   42   43                                                  
CONECT   34   31   35   48                                                  
CONECT   35   34   36   49                                                  
CONECT   36   35   40   47                                                  
CONECT   37   23   26   52   72                                             
CONECT   38   26   27   53   73                                             
CONECT   39   28   32   54                                                  
CONECT   40   32   36   55                                                  
CONECT   41   25   27   60   74                                             
CONECT   42   28   33   61                                                  
CONECT   43   33   45   56                                                  
CONECT   44   24   47   57                                                  
CONECT   45   10   43   59   61                                             
CONECT   46   16   17   48   49                                             
CONECT   47   36   44                                                       
CONECT   48   34   46                                                       
CONECT   49   35   46                                                       
CONECT   50   18   19   21                                                  
CONECT   51   29                                                            
CONECT   52   37                                                            
CONECT   53   38                                                            
CONECT   54   39                                                            
CONECT   55   40                                                            
CONECT   56   43                                                            
CONECT   57   44                                                            
CONECT   58   11   30                                                       
CONECT   59   20   45                                                       
CONECT   60   29   41                                                       
CONECT   61   42   45                                                       
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   20                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   30                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   41                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  158    0
END
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3D PDB for HMDB0014753 (Rifabutin)

COMPND    HMDB0014753
HETATM    1  C1  UNL     1      -5.720   4.732  -0.292  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.000   4.545   0.857  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.873   3.719   0.697  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.648   4.622   0.779  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.014   5.204  -0.184  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.182   4.758  -1.162  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.771   3.636  -1.720  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.449   2.351  -1.296  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.843   3.597  -3.204  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.255   2.307  -3.418  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.680   1.424  -4.392  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.777   1.758  -5.354  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.023   0.241  -4.428  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.398  -0.697  -5.384  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.021  -0.022  -3.507  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.424   0.900  -2.546  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.790   2.115  -2.477  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.749   3.353  -1.759  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.371   4.290  -1.169  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.499   0.371  -1.625  1.00  0.00           C  
HETATM   21  N1  UNL     1       3.108   0.994  -0.667  1.00  0.00           N  
HETATM   22  C16 UNL     1       4.048   0.165  -0.041  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.424   0.843  -0.267  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.423  -0.052   0.482  1.00  0.00           C  
HETATM   25  N2  UNL     1       6.248   0.220   1.860  1.00  0.00           N  
HETATM   26  C19 UNL     1       6.884  -0.615   2.804  1.00  0.00           C  
HETATM   27  C20 UNL     1       8.368  -0.554   2.892  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.905   0.804   3.233  1.00  0.00           C  
HETATM   29  C22 UNL     1       9.075  -1.067   1.664  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.932   0.680   2.217  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.840  -0.003   1.444  1.00  0.00           C  
HETATM   32  N3  UNL     1       4.029  -1.071  -0.754  1.00  0.00           N  
HETATM   33  C25 UNL     1       3.006  -0.949  -1.763  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.564  -1.855  -2.690  1.00  0.00           C  
HETATM   35  N4  UNL     1       3.103  -3.170  -2.489  1.00  0.00           N  
HETATM   36  C27 UNL     1       2.471  -4.268  -2.182  1.00  0.00           C  
HETATM   37  O6  UNL     1       3.233  -5.372  -1.841  1.00  0.00           O  
HETATM   38  C28 UNL     1       1.022  -4.422  -2.172  1.00  0.00           C  
HETATM   39  C29 UNL     1       0.403  -5.742  -2.600  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.154  -3.487  -1.826  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.282  -2.560  -0.750  1.00  0.00           C  
HETATM   42  C32 UNL     1       0.307  -2.881   0.526  1.00  0.00           C  
HETATM   43  C33 UNL     1      -0.876  -3.536   1.178  1.00  0.00           C  
HETATM   44  C34 UNL     1      -1.820  -4.143   0.200  1.00  0.00           C  
HETATM   45  C35 UNL     1      -1.535  -2.451   1.986  1.00  0.00           C  
HETATM   46  O7  UNL     1      -1.693  -2.954   3.265  1.00  0.00           O  
HETATM   47  C36 UNL     1      -2.875  -1.986   1.477  1.00  0.00           C  
HETATM   48  C37 UNL     1      -3.990  -2.900   1.948  1.00  0.00           C  
HETATM   49  C38 UNL     1      -3.210  -0.596   2.055  1.00  0.00           C  
HETATM   50  O8  UNL     1      -2.005  -0.030   2.471  1.00  0.00           O  
HETATM   51  C39 UNL     1      -3.808   0.261   0.960  1.00  0.00           C  
HETATM   52  C40 UNL     1      -4.854  -0.531   0.156  1.00  0.00           C  
HETATM   53  C41 UNL     1      -4.558   1.447   1.530  1.00  0.00           C  
HETATM   54  O9  UNL     1      -5.708   1.701   0.762  1.00  0.00           O  
HETATM   55  C42 UNL     1      -7.003   1.482   1.188  1.00  0.00           C  
HETATM   56  C43 UNL     1      -8.119   1.795   0.260  1.00  0.00           C  
HETATM   57  O10 UNL     1      -7.198   1.029   2.336  1.00  0.00           O  
HETATM   58  C44 UNL     1      -3.779   2.679   1.739  1.00  0.00           C  
HETATM   59  C45 UNL     1      -4.281   3.276   3.083  1.00  0.00           C  
HETATM   60  C46 UNL     1       1.564  -1.401  -3.602  1.00  0.00           C  
HETATM   61  O11 UNL     1       1.025  -2.071  -4.585  1.00  0.00           O  
HETATM   62  H1  UNL     1      -6.597   5.389  -0.061  1.00  0.00           H  
HETATM   63  H2  UNL     1      -5.111   5.317  -1.048  1.00  0.00           H  
HETATM   64  H3  UNL     1      -6.014   3.815  -0.772  1.00  0.00           H  
HETATM   65  H4  UNL     1      -3.829   3.286  -0.304  1.00  0.00           H  
HETATM   66  H5  UNL     1      -2.340   4.744   1.848  1.00  0.00           H  
HETATM   67  H6  UNL     1      -2.165   6.330  -0.244  1.00  0.00           H  
HETATM   68  H7  UNL     1      -0.849   1.444  -1.558  1.00  0.00           H  
HETATM   69  H8  UNL     1      -2.388   2.279  -1.861  1.00  0.00           H  
HETATM   70  H9  UNL     1      -1.547   2.302  -0.195  1.00  0.00           H  
HETATM   71  H10 UNL     1      -2.098   2.808  -5.211  1.00  0.00           H  
HETATM   72  H11 UNL     1      -1.409   1.584  -6.377  1.00  0.00           H  
HETATM   73  H12 UNL     1      -2.647   1.122  -5.087  1.00  0.00           H  
HETATM   74  H13 UNL     1      -1.135  -0.477  -6.013  1.00  0.00           H  
HETATM   75  H14 UNL     1       5.421   1.840   0.178  1.00  0.00           H  
HETATM   76  H15 UNL     1       5.633   0.924  -1.330  1.00  0.00           H  
HETATM   77  H16 UNL     1       6.245  -1.086   0.198  1.00  0.00           H  
HETATM   78  H17 UNL     1       7.411   0.264   0.071  1.00  0.00           H  
HETATM   79  H18 UNL     1       6.599  -1.679   2.573  1.00  0.00           H  
HETATM   80  H19 UNL     1       6.476  -0.448   3.842  1.00  0.00           H  
HETATM   81  H20 UNL     1       8.717  -1.257   3.725  1.00  0.00           H  
HETATM   82  H21 UNL     1       8.180   1.626   3.000  1.00  0.00           H  
HETATM   83  H22 UNL     1       9.052   0.883   4.351  1.00  0.00           H  
HETATM   84  H23 UNL     1       9.910   1.000   2.804  1.00  0.00           H  
HETATM   85  H24 UNL     1       9.941  -1.750   1.927  1.00  0.00           H  
HETATM   86  H25 UNL     1       9.487  -0.264   1.026  1.00  0.00           H  
HETATM   87  H26 UNL     1       8.370  -1.700   1.064  1.00  0.00           H  
HETATM   88  H27 UNL     1       4.788   0.472   3.308  1.00  0.00           H  
HETATM   89  H28 UNL     1       4.919   1.793   2.141  1.00  0.00           H  
HETATM   90  H29 UNL     1       2.878   0.461   1.731  1.00  0.00           H  
HETATM   91  H30 UNL     1       3.863  -1.077   1.762  1.00  0.00           H  
HETATM   92  H31 UNL     1       4.603  -1.935  -0.631  1.00  0.00           H  
HETATM   93  H32 UNL     1       4.233  -5.396  -1.762  1.00  0.00           H  
HETATM   94  H33 UNL     1       0.246  -6.352  -1.689  1.00  0.00           H  
HETATM   95  H34 UNL     1       1.063  -6.279  -3.305  1.00  0.00           H  
HETATM   96  H35 UNL     1      -0.629  -5.568  -3.025  1.00  0.00           H  
HETATM   97  H36 UNL     1      -0.737  -3.441  -2.493  1.00  0.00           H  
HETATM   98  H37 UNL     1       0.349  -1.464  -0.952  1.00  0.00           H  
HETATM   99  H38 UNL     1       1.160  -2.667   1.145  1.00  0.00           H  
HETATM  100  H39 UNL     1      -0.441  -4.304   1.869  1.00  0.00           H  
HETATM  101  H40 UNL     1      -1.223  -4.972  -0.315  1.00  0.00           H  
HETATM  102  H41 UNL     1      -2.199  -3.485  -0.582  1.00  0.00           H  
HETATM  103  H42 UNL     1      -2.643  -4.713   0.675  1.00  0.00           H  
HETATM  104  H43 UNL     1      -0.850  -1.564   2.106  1.00  0.00           H  
HETATM  105  H44 UNL     1      -1.400  -3.872   3.370  1.00  0.00           H  
HETATM  106  H45 UNL     1      -2.808  -1.874   0.394  1.00  0.00           H  
HETATM  107  H46 UNL     1      -4.566  -3.366   1.151  1.00  0.00           H  
HETATM  108  H47 UNL     1      -3.581  -3.712   2.614  1.00  0.00           H  
HETATM  109  H48 UNL     1      -4.717  -2.370   2.633  1.00  0.00           H  
HETATM  110  H49 UNL     1      -3.861  -0.665   2.937  1.00  0.00           H  
HETATM  111  H50 UNL     1      -1.471   0.349   1.738  1.00  0.00           H  
HETATM  112  H51 UNL     1      -3.016   0.501   0.258  1.00  0.00           H  
HETATM  113  H52 UNL     1      -4.377  -1.163  -0.618  1.00  0.00           H  
HETATM  114  H53 UNL     1      -5.395   0.259  -0.449  1.00  0.00           H  
HETATM  115  H54 UNL     1      -5.561  -1.046   0.814  1.00  0.00           H  
HETATM  116  H55 UNL     1      -4.972   1.051   2.518  1.00  0.00           H  
HETATM  117  H56 UNL     1      -7.765   1.855  -0.796  1.00  0.00           H  
HETATM  118  H57 UNL     1      -8.567   2.771   0.503  1.00  0.00           H  
HETATM  119  H58 UNL     1      -8.929   1.029   0.333  1.00  0.00           H  
HETATM  120  H59 UNL     1      -2.696   2.401   1.908  1.00  0.00           H  
HETATM  121  H60 UNL     1      -5.128   3.956   2.863  1.00  0.00           H  
HETATM  122  H61 UNL     1      -3.477   3.724   3.659  1.00  0.00           H  
HETATM  123  H62 UNL     1      -4.734   2.460   3.706  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3
CONECT    3    4   58   65
CONECT    4    5    5   66
CONECT    5    6   67
CONECT    6    7
CONECT    7    8    9   18
CONECT    8   68   69   70
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   71   72   73
CONECT   13   14   15   15
CONECT   14   74
CONECT   15   16   60
CONECT   16   17   17   20
CONECT   17   18
CONECT   18   19   19
CONECT   20   21   21   33
CONECT   21   22
CONECT   22   23   31   32
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   30
CONECT   26   27   79   80
CONECT   27   28   29   81
CONECT   28   82   83   84
CONECT   29   85   86   87
CONECT   30   31   88   89
CONECT   31   90   91
CONECT   32   33   92
CONECT   33   34   34
CONECT   34   35   60
CONECT   35   36   36
CONECT   36   37   38
CONECT   37   93
CONECT   38   39   40   40
CONECT   39   94   95   96
CONECT   40   41   97
CONECT   41   42   42   98
CONECT   42   43   99
CONECT   43   44   45  100
CONECT   44  101  102  103
CONECT   45   46   47  104
CONECT   46  105
CONECT   47   48   49  106
CONECT   48  107  108  109
CONECT   49   50   51  110
CONECT   50  111
CONECT   51   52   53  112
CONECT   52  113  114  115
CONECT   53   54   58  116
CONECT   54   55
CONECT   55   56   57   57
CONECT   56  117  118  119
CONECT   58   59  120
CONECT   59  121  122  123
CONECT   60   61   61
END
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SMILES for HMDB0014753 (Rifabutin)

[H]\C1=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)=NC2=C3NC4(CCN(CC(C)C)CC4)N=C3C3=C(C(O)=C(C)C4=C3C(=O)[C@](C)(O4)O1)C2=O
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INCHI for HMDB0014753 (Rifabutin)

InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12-,20-15-,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC46H62N4O11
Average Molecular Weight847.0047
Monoisotopic Molecular Weight846.441508846
IUPAC Name(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate
Traditional Name(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,23-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate
CAS Registry Number72559-06-9
SMILES
[H]\C1=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)=NC2=C3NC4(CCN(CC(C)C)CC4)N=C3C3=C(C(O)=C(C)C4=C3C(=O)[C@](C)(O4)O1)C2=O
InChI Identifier
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12-,20-15-,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
InChI KeyATEBXHFBFRCZMA-DVAZEERGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolactams
Sub ClassNot Available
Direct ParentMacrolactams
Alternative Parents
Substituents
  • Naphthofuran
  • Macrolactam
  • Azaspirodecane
  • Naphthalene
  • Benzofuran
  • Coumaran
  • Aryl ketone
  • Aryl alkyl ketone
  • Ketal
  • Piperidine
  • Benzenoid
  • 3-imidazoline
  • Vinylogous amide
  • Vinylogous acid
  • Lactam
  • Ketimine
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Carboxylic acid ester
  • Ketone
  • Carboxamide group
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Dialkyl ether
  • Secondary aliphatic amine
  • Enamine
  • Ether
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Secondary amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Imine
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.017 g/LNot Available
LogP4.1Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP4.31ALOGPS
logP3.44ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)5.29ChemAxon
pKa (Strongest Basic)7.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area209.04 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity233.17 m³·mol⁻¹ChemAxon
Polarizability91.1 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+275.87830932474
DeepCCS[M-H]-274.15430932474
DeepCCS[M-2H]-308.18630932474
DeepCCS[M+Na]+282.20730932474
AllCCS[M+H]+285.732859911
AllCCS[M+H-H2O]+285.532859911
AllCCS[M+NH4]+285.932859911
AllCCS[M+Na]+285.932859911
AllCCS[M-H]-254.732859911
AllCCS[M+Na-2H]-260.632859911
AllCCS[M+HCOO]-267.232859911

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, 2022.3.51 minutes32390414
Predicted by Siyang on May 30, 202215.2662 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.73 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid102.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2994.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid111.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid215.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid126.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid119.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid534.8 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 Acid604.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)218.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1220.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid701.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1815.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid428.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid452.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate123.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA168.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Rifabutin[H]\C1=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)=NC2=C3NC4(CCN(CC(C)C)CC4)N=C3C3=C(C(O)=C(C)C4=C3C(=O)[C@](C)(O4)O1)C2=O7534.0Standard polar33892256
Rifabutin[H]\C1=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)=NC2=C3NC4(CCN(CC(C)C)CC4)N=C3C3=C(C(O)=C(C)C4=C3C(=O)[C@](C)(O4)O1)C2=O4819.1Standard non polar33892256
Rifabutin[H]\C1=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)=NC2=C3NC4(CCN(CC(C)C)CC4)N=C3C3=C(C(O)=C(C)C4=C3C(=O)[C@](C)(O4)O1)C2=O5570.4Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifabutin 10V, Positive-QTOFsplash10-06vi-2000000290-b6c2e05a4e08c21c80092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifabutin 20V, Positive-QTOFsplash10-0a4i-8000002970-8db040b5d2c5d1c7f8702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifabutin 40V, Positive-QTOFsplash10-0a4i-9000003500-61568975d849f4e014902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifabutin 10V, Negative-QTOFsplash10-0002-1000000390-013052b1c695816767092016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifabutin 20V, Negative-QTOFsplash10-0kbs-2000000790-222783e8f7fc477df8552016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifabutin 40V, Negative-QTOFsplash10-000m-3000001910-593444223c16d943f93e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifabutin 10V, Positive-QTOFsplash10-05pa-0000000970-2dfaa272c475120f19972021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifabutin 20V, Positive-QTOFsplash10-00kr-0000000930-3f004468a35f4bfc7d812021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifabutin 40V, Positive-QTOFsplash10-00kk-0000000950-e0fa551433e76d0694bb2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifabutin 10V, Negative-QTOFsplash10-0002-1000000290-6b79ec41174e5c65892f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifabutin 20V, Negative-QTOFsplash10-0a4i-6000000930-138088289c4e164844b32021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rifabutin 40V, Negative-QTOFsplash10-000l-2000000940-3d9bc441c2d70d5471512021-10-11Wishart 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 DB00615 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00615 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 IDC00027872
Chemspider ID24824093
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRifabutin
METLIN IDNot Available
PubChem Compound46783538
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 ]
  2. Ekins S, Bravi G, Wikel JH, Wrighton SA: Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates. J Pharmacol Exp Ther. 1999 Oct;291(1):424-33. [PubMed:10490933 ]
Enzyme Details
2. Cytochrome P450 1A2
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. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular weight:
58406.915
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. Heat shock protein HSP 90-alpha
General function:
Involved in ATP binding
Specific function:
Molecular chaperone. Has ATPase activity
Gene Name:
HSP90AA1
Uniprot ID:
P07900
Molecular weight:
84659.0
References
  1. Schnaider T, Somogyi J, Csermely P, Szamel M: The Hsp90-specific inhibitor geldanamycin selectively disrupts kinase-mediated signaling events of T-lymphocyte activation. Cell Stress Chaperones. 2000 Jan;5(1):52-61. [PubMed:10701840 ]
  2. Neckers L, Schulte TW, Mimnaugh E: Geldanamycin as a potential anti-cancer agent: its molecular target and biochemical activity. Invest New Drugs. 1999;17(4):361-73. [PubMed:10759403 ]
  3. Srethapakdi M, Liu F, Tavorath R, Rosen N: Inhibition of Hsp90 function by ansamycins causes retinoblastoma gene product-dependent G1 arrest. Cancer Res. 2000 Jul 15;60(14):3940-6. [PubMed:10919672 ]
  4. Munster PN, Srethapakdi M, Moasser MM, Rosen N: Inhibition of heat shock protein 90 function by ansamycins causes the morphological and functional differentiation of breast cancer cells. Cancer Res. 2001 Apr 1;61(7):2945-52. [PubMed:11306472 ]
  5. Yang J, Yang JM, Iannone M, Shih WJ, Lin Y, Hait WN: Disruption of the EF-2 kinase/Hsp90 protein complex: a possible mechanism to inhibit glioblastoma by geldanamycin. Cancer Res. 2001 May 15;61(10):4010-6. [PubMed:11358819 ]