Hmdb loader

Showing metabocard for Roxithromycin (HMDB0014916)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3)transporters (1) Show 4 proteinsXML
enzymes (3)transporters (1) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:47 UTC
HMDB IDHMDB0014916
Secondary Accession Numbers
  • HMDB14916
Metabolite Identification
Common NameRoxithromycin
DescriptionRoxithromycin is a semi-synthetic macrolide antibiotic. It is very similar in composition, chemical structure and mechanism of action to erythromycin, azithromycin, or clarithromycin. Roxithromycin prevents bacteria from growing, by interfering with their protein synthesis. Roxithromycin binds to the subunit 50S of the bacterial ribosome, and thus inhibits the translocation of peptides. Roxithromycin has similar antimicrobial spectrum as erythromycin, but is more effective against certain gram-negative bacteria, particularly Legionella pneumophila. It can treat respiratory tract, urinary and soft tissue infections.
Structure
Data?1582753235
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014916 (Roxithromycin)


  Mrv0541 04191212142D          
 
 58 60  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0014916 (Roxithromycin)

HMDB0014916
     RDKit          3D
Roxithromycin
134136  0  0  0  0  0  0  0  0999 V2000
    0.4442   -5.4828   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7248    6.9556   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    3.2452    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877    1.7939    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    1.5850    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    2.4157    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    3.1628    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    1.9554   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.6858    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    0.2550    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -0.0659   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.1359   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    2.6030   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602    1.8090   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    3.0684    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736    2.9421    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890    0.2269    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1627    1.2304    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    1.8895    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4421    2.7736    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4257    1.7121    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5722    0.1692    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7568    0.1759    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -1.9566   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396   -0.1416   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652   -1.8223   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986   -0.8132   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -2.0605   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -2.9284   -2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -3.9290    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -2.3711    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.5444    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616   -4.8172    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 54129  1  6
 55130  1  0
 57131  1  0
 57132  1  0
 57133  1  0
 58134  1  0
M  END
Download

3D SDF for HMDB0014916 (Roxithromycin)


  Mrv0541 04191212142D          
 
 58 60  0  0  1  0            999 V2000
    1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8578    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5723   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7157   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8578   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  6  0  0  0
  1 54  1  0  0  0  0
 54 58  1  6  0  0  0
  2  1  1  0  0  0  0
  2 14  1  6  0  0  0
 54  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4 16  1  6  0  0  0
  3  5  1  0  0  0  0
  5 19  1  6  0  0  0
  4  6  1  0  0  0  0
  6 21  1  1  0  0  0
  5  7  1  0  0  0  0
  7 25  2  0  0  0  0
  6  8  1  0  0  0  0
  8 28  2  0  0  0  0
  9  7  1  0  0  0  0
  9 32  1  1  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
 11 36  1  1  0  0  0
 12 10  1  0  0  0  0
 12 48  1  6  0  0  0
 53 12  1  0  0  0  0
 11 53  1  0  0  0  0
 53 57  1  6  0  0  0
 15 13  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 20 16  1  6  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  6  0  0  0
 24 31  1  6  0  0  0
 24 29  1  0  0  0  0
 25 41  1  4  0  0  0
 26 40  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 38  1  1  0  0  0
 33 37  1  0  0  0  0
 40 37  1  0  0  0  0
 37 39  1  6  0  0  0
 40 50  1  6  0  0  0
 40 52  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 53 55  1  1  0  0  0
 54 56  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0014916

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1

> <INCHI_KEY>
RXZBMPWDPOLZGW-HITVVWEBSA-N

> <FORMULA>
C41H76N2O15

> <MOLECULAR_WEIGHT>
837.0465

> <EXACT_MASS>
836.524569772

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
91.84204207809985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.9999792816666657

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.92600080812036

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454023231880175

> <JCHEM_PKA_STRONGEST_BASIC>
9.07976724746385

> <JCHEM_POLAR_SURFACE_AREA>
216.88999999999993

> <JCHEM_REFRACTIVITY>
211.23760000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
roxiβ

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014916 (Roxithromycin)

HMDB0014916
     RDKit          3D
Roxithromycin
134136  0  0  0  0  0  0  0  0999 V2000
    0.4442   -5.4828   -1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -5.1577   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -3.7005   -0.6248 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0545   -3.3718    0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -2.9356    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -3.0645    1.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -2.3374   -0.6231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4438   -1.9114   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -1.1137   -0.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7900   -1.7330    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610   -1.6066    0.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6828   -2.9921    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581   -3.2066    1.1537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4228   -4.5553    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896   -3.1305    2.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614   -4.0986    2.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -2.1658    0.9262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7325   -2.2607    1.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1726   -0.8180    0.8323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5665   -0.1234   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -0.8112    1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -0.1886    0.7034 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0014916 (Roxithromycin)

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668   1.540   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.000   5.390   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.334  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  -6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667  -3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002   0.770   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.336  -1.540   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.668   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.000   0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.667  -8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -8.470   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667 -10.010   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.334  -7.700   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334   6.160   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667   5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001   6.160   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335   5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668   6.160   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002   5.390   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.336   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.335  -0.770   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.334  -9.240   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.000 -10.010   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000  -8.470   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.667   0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.667   2.310   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.667   2.310   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.001   1.540   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001   1.540   0.000  0.00  0.00           C+0
CONECT    1   13   54    2                                                  
CONECT    2    1   14    4                                                  
CONECT    3   54    5                                                       
CONECT    4    2   16    6                                                  
CONECT    5    3   19    7                                                  
CONECT    6    4   21    8                                                  
CONECT    7    5   25    9                                                  
CONECT    8    6   28   10                                                  
CONECT    9    7   32   11                                                  
CONECT   10    8   12                                                       
CONECT   11    9   36   53                                                  
CONECT   12   10   48   53                                                  
CONECT   13    1   15                                                       
CONECT   14    2                                                            
CONECT   15   13   17   18                                                  
CONECT   16    4   20                                                       
CONECT   17   15   22   23                                                  
CONECT   18   15   24                                                       
CONECT   19    5                                                            
CONECT   20   16   26   27                                                  
CONECT   21    6                                                            
CONECT   22   17   29   30                                                  
CONECT   23   17                                                            
CONECT   24   18   31   29                                                  
CONECT   25    7   41                                                       
CONECT   26   20   40                                                       
CONECT   27   20   33                                                       
CONECT   28    8                                                            
CONECT   29   22   24                                                       
CONECT   30   22   34   35                                                  
CONECT   31   24                                                            
CONECT   32    9                                                            
CONECT   33   27   38   37                                                  
CONECT   34   30                                                            
CONECT   35   30                                                            
CONECT   36   11                                                            
CONECT   37   33   40   39                                                  
CONECT   38   33                                                            
CONECT   39   37                                                            
CONECT   40   26   37   50   52                                             
CONECT   41   25   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   12   49                                                       
CONECT   49   48                                                            
CONECT   50   40   51                                                       
CONECT   51   50                                                            
CONECT   52   40                                                            
CONECT   53   12   11   57   55                                             
CONECT   54    1   58    3   56                                             
CONECT   55   53                                                            
CONECT   56   54                                                            
CONECT   57   53                                                            
CONECT   58   54                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END
Download

3D PDB for HMDB0014916 (Roxithromycin)

COMPND    HMDB0014916
HETATM    1  C1  UNL     1       0.444  -5.483  -1.530  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.813  -5.158  -1.020  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.945  -3.700  -0.625  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.055  -3.372   0.372  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.213  -2.936   0.399  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.807  -3.065   1.544  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.062  -2.337  -0.623  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.444  -1.911  -1.896  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.841  -1.114  -0.055  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.790  -1.733   0.785  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.061  -1.607   0.239  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.683  -2.992   0.110  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.758  -3.207   1.154  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.423  -4.555   0.879  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.290  -3.131   2.442  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.361  -4.099   2.723  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.832  -2.166   0.926  1.00  0.00           C  
HETATM   18  O5  UNL     1      -7.732  -2.261   1.986  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.173  -0.818   0.832  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.567  -0.123  -0.466  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.821  -0.811   1.076  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.926  -0.189   0.703  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.729   0.257   1.943  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.404   0.959  -0.044  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.140   2.118   0.334  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.749   2.749  -0.712  1.00  0.00           C  
HETATM   27  O8  UNL     1      -1.179   4.050  -0.768  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.509   4.536  -2.029  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.752   5.829  -2.231  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.985   4.693  -2.230  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.828   4.095  -1.157  1.00  0.00           C  
HETATM   32  N1  UNL     1      -4.375   5.066  -0.244  1.00  0.00           N  
HETATM   33  C24 UNL     1      -3.382   5.791   0.491  1.00  0.00           C  
HETATM   34  C25 UNL     1      -5.288   5.999  -0.863  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.189   2.993  -0.369  1.00  0.00           C  
HETATM   36  O9  UNL     1      -3.874   1.790  -0.466  1.00  0.00           O  
HETATM   37  C27 UNL     1       1.030   1.374   0.215  1.00  0.00           C  
HETATM   38  C28 UNL     1       1.022   2.167   1.529  1.00  0.00           C  
HETATM   39  O10 UNL     1       1.271   2.323  -0.818  1.00  0.00           O  
HETATM   40  C29 UNL     1       2.018   0.304   0.255  1.00  0.00           C  
HETATM   41  C30 UNL     1       3.225   0.451  -0.620  1.00  0.00           C  
HETATM   42  C31 UNL     1       3.639   1.832  -0.968  1.00  0.00           C  
HETATM   43  C32 UNL     1       4.397  -0.312  -0.081  1.00  0.00           C  
HETATM   44  N2  UNL     1       4.934   0.166   0.988  1.00  0.00           N  
HETATM   45  O11 UNL     1       4.558   1.267   1.665  1.00  0.00           O  
HETATM   46  C33 UNL     1       5.321   2.373   2.028  1.00  0.00           C  
HETATM   47  O12 UNL     1       6.400   2.130   2.836  1.00  0.00           O  
HETATM   48  C34 UNL     1       7.353   1.266   2.289  1.00  0.00           C  
HETATM   49  C35 UNL     1       7.932   1.788   1.019  1.00  0.00           C  
HETATM   50  O13 UNL     1       8.870   0.949   0.459  1.00  0.00           O  
HETATM   51  C36 UNL     1       9.924   0.760   1.331  1.00  0.00           C  
HETATM   52  C37 UNL     1       4.948  -1.519  -0.674  1.00  0.00           C  
HETATM   53  C38 UNL     1       5.760  -1.051  -1.898  1.00  0.00           C  
HETATM   54  C39 UNL     1       4.024  -2.553  -1.166  1.00  0.00           C  
HETATM   55  O14 UNL     1       4.776  -3.360  -2.062  1.00  0.00           O  
HETATM   56  C40 UNL     1       3.403  -3.482  -0.195  1.00  0.00           C  
HETATM   57  C41 UNL     1       3.452  -3.016   1.246  1.00  0.00           C  
HETATM   58  O15 UNL     1       3.992  -4.751  -0.192  1.00  0.00           O  
HETATM   59  H1  UNL     1      -0.304  -5.123  -0.801  1.00  0.00           H  
HETATM   60  H2  UNL     1       0.324  -5.056  -2.544  1.00  0.00           H  
HETATM   61  H3  UNL     1       0.397  -6.612  -1.579  1.00  0.00           H  
HETATM   62  H4  UNL     1       2.015  -5.850  -0.180  1.00  0.00           H  
HETATM   63  H5  UNL     1       2.555  -5.431  -1.812  1.00  0.00           H  
HETATM   64  H6  UNL     1       1.812  -3.132  -1.566  1.00  0.00           H  
HETATM   65  H7  UNL     1      -1.838  -3.107  -0.887  1.00  0.00           H  
HETATM   66  H8  UNL     1       0.417  -1.240  -1.849  1.00  0.00           H  
HETATM   67  H9  UNL     1      -1.240  -1.293  -2.427  1.00  0.00           H  
HETATM   68  H10 UNL     1      -0.290  -2.755  -2.623  1.00  0.00           H  
HETATM   69  H11 UNL     1      -2.287  -0.591  -0.900  1.00  0.00           H  
HETATM   70  H12 UNL     1      -4.018  -1.069  -0.741  1.00  0.00           H  
HETATM   71  H13 UNL     1      -5.226  -3.078  -0.878  1.00  0.00           H  
HETATM   72  H14 UNL     1      -3.890  -3.750   0.129  1.00  0.00           H  
HETATM   73  H15 UNL     1      -7.084  -4.752   1.756  1.00  0.00           H  
HETATM   74  H16 UNL     1      -5.689  -5.371   0.831  1.00  0.00           H  
HETATM   75  H17 UNL     1      -7.013  -4.539  -0.037  1.00  0.00           H  
HETATM   76  H18 UNL     1      -4.051  -3.935   3.795  1.00  0.00           H  
HETATM   77  H19 UNL     1      -4.746  -5.136   2.619  1.00  0.00           H  
HETATM   78  H20 UNL     1      -3.473  -4.001   2.084  1.00  0.00           H  
HETATM   79  H21 UNL     1      -7.409  -2.409   0.005  1.00  0.00           H  
HETATM   80  H22 UNL     1      -8.679  -2.298   1.695  1.00  0.00           H  
HETATM   81  H23 UNL     1      -6.644  -0.201   1.660  1.00  0.00           H  
HETATM   82  H24 UNL     1      -5.771  -0.204  -1.208  1.00  0.00           H  
HETATM   83  H25 UNL     1      -6.837   0.927  -0.228  1.00  0.00           H  
HETATM   84  H26 UNL     1      -7.515  -0.615  -0.799  1.00  0.00           H  
HETATM   85  H27 UNL     1      -0.155  -0.858   1.149  1.00  0.00           H  
HETATM   86  H28 UNL     1      -2.380  -0.565   2.298  1.00  0.00           H  
HETATM   87  H29 UNL     1      -2.311   1.145   1.686  1.00  0.00           H  
HETATM   88  H30 UNL     1      -1.009   0.447   2.777  1.00  0.00           H  
HETATM   89  H31 UNL     1      -0.520   0.828  -1.149  1.00  0.00           H  
HETATM   90  H32 UNL     1      -1.671   2.268  -1.692  1.00  0.00           H  
HETATM   91  H33 UNL     1      -1.093   3.807  -2.769  1.00  0.00           H  
HETATM   92  H34 UNL     1       0.073   5.723  -2.965  1.00  0.00           H  
HETATM   93  H35 UNL     1      -1.457   6.634  -2.533  1.00  0.00           H  
HETATM   94  H36 UNL     1      -0.268   6.187  -1.294  1.00  0.00           H  
HETATM   95  H37 UNL     1      -3.258   4.331  -3.244  1.00  0.00           H  
HETATM   96  H38 UNL     1      -3.202   5.799  -2.248  1.00  0.00           H  
HETATM   97  H39 UNL     1      -4.726   3.632  -1.673  1.00  0.00           H  
HETATM   98  H40 UNL     1      -2.724   6.402  -0.182  1.00  0.00           H  
HETATM   99  H41 UNL     1      -2.813   5.189   1.213  1.00  0.00           H  
HETATM  100  H42 UNL     1      -3.943   6.555   1.106  1.00  0.00           H  
HETATM  101  H43 UNL     1      -5.572   5.637  -1.870  1.00  0.00           H  
HETATM  102  H44 UNL     1      -6.161   6.228  -0.216  1.00  0.00           H  
HETATM  103  H45 UNL     1      -4.725   6.956  -1.010  1.00  0.00           H  
HETATM  104  H46 UNL     1      -3.192   3.245   0.737  1.00  0.00           H  
HETATM  105  H47 UNL     1      -4.588   1.794   0.243  1.00  0.00           H  
HETATM  106  H48 UNL     1       1.481   1.585   2.363  1.00  0.00           H  
HETATM  107  H49 UNL     1      -0.009   2.416   1.853  1.00  0.00           H  
HETATM  108  H50 UNL     1       1.532   3.163   1.383  1.00  0.00           H  
HETATM  109  H51 UNL     1       0.876   1.955  -1.657  1.00  0.00           H  
HETATM  110  H52 UNL     1       1.545  -0.686   0.128  1.00  0.00           H  
HETATM  111  H53 UNL     1       2.451   0.255   1.305  1.00  0.00           H  
HETATM  112  H54 UNL     1       2.964  -0.066  -1.587  1.00  0.00           H  
HETATM  113  H55 UNL     1       3.270   2.136  -1.992  1.00  0.00           H  
HETATM  114  H56 UNL     1       3.490   2.603  -0.202  1.00  0.00           H  
HETATM  115  H57 UNL     1       4.760   1.809  -1.127  1.00  0.00           H  
HETATM  116  H58 UNL     1       4.649   3.068   2.611  1.00  0.00           H  
HETATM  117  H59 UNL     1       5.574   2.942   1.107  1.00  0.00           H  
HETATM  118  H60 UNL     1       6.989   0.227   2.187  1.00  0.00           H  
HETATM  119  H61 UNL     1       8.163   1.230   3.080  1.00  0.00           H  
HETATM  120  H62 UNL     1       7.111   1.889   0.275  1.00  0.00           H  
HETATM  121  H63 UNL     1       8.442   2.774   1.164  1.00  0.00           H  
HETATM  122  H64 UNL     1      10.426   1.712   1.609  1.00  0.00           H  
HETATM  123  H65 UNL     1       9.572   0.169   2.193  1.00  0.00           H  
HETATM  124  H66 UNL     1      10.757   0.176   0.821  1.00  0.00           H  
HETATM  125  H67 UNL     1       5.715  -1.957  -0.002  1.00  0.00           H  
HETATM  126  H68 UNL     1       6.340  -0.142  -1.658  1.00  0.00           H  
HETATM  127  H69 UNL     1       6.465  -1.822  -2.218  1.00  0.00           H  
HETATM  128  H70 UNL     1       5.099  -0.813  -2.749  1.00  0.00           H  
HETATM  129  H71 UNL     1       3.268  -2.060  -1.848  1.00  0.00           H  
HETATM  130  H72 UNL     1       4.906  -2.928  -2.923  1.00  0.00           H  
HETATM  131  H73 UNL     1       3.274  -3.929   1.879  1.00  0.00           H  
HETATM  132  H74 UNL     1       2.557  -2.371   1.475  1.00  0.00           H  
HETATM  133  H75 UNL     1       4.411  -2.544   1.428  1.00  0.00           H  
HETATM  134  H76 UNL     1       4.762  -4.817   0.421  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   56   64
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   65
CONECT    8   66   67   68
CONECT    9   10   22   69
CONECT   10   11
CONECT   11   12   21   70
CONECT   12   13   71   72
CONECT   13   14   15   17
CONECT   14   73   74   75
CONECT   15   16
CONECT   16   76   77   78
CONECT   17   18   19   79
CONECT   18   80
CONECT   19   20   21   81
CONECT   20   82   83   84
CONECT   22   23   24   85
CONECT   23   86   87   88
CONECT   24   25   37   89
CONECT   25   26
CONECT   26   27   35   90
CONECT   27   28
CONECT   28   29   30   91
CONECT   29   92   93   94
CONECT   30   31   95   96
CONECT   31   32   35   97
CONECT   32   33   34
CONECT   33   98   99  100
CONECT   34  101  102  103
CONECT   35   36  104
CONECT   36  105
CONECT   37   38   39   40
CONECT   38  106  107  108
CONECT   39  109
CONECT   40   41  110  111
CONECT   41   42   43  112
CONECT   42  113  114  115
CONECT   43   44   44   52
CONECT   44   45
CONECT   45   46
CONECT   46   47  116  117
CONECT   47   48
CONECT   48   49  118  119
CONECT   49   50  120  121
CONECT   50   51
CONECT   51  122  123  124
CONECT   52   53   54  125
CONECT   53  126  127  128
CONECT   54   55   56  129
CONECT   55  130
CONECT   56   57   58
CONECT   57  131  132  133
CONECT   58  134
END
Download

SMILES for HMDB0014916 (Roxithromycin)

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
Download

INCHI for HMDB0014916 (Roxithromycin)

InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
9-[O-(2-Methoxyethoxymethyl)-oxime] OF erythromycinChEBI
1a Brand OF roxithromycinHMDB
Hoechst brand OF roxithromycinHMDB
Knoll brand OF roxithromycinHMDB
MIP brand OF roxithromycinHMDB
MacrosilHMDB
Roxi basicsHMDB
Roxi-paed 1a pharmaHMDB
RoxibetaHMDB
Wolff brand OF roxithromycinHMDB
Basics brand OF roxithromycinHMDB
Faes brand OF roxithromycinHMDB
Hexal brand OF roxithromycinHMDB
InfectoroxitHMDB
RotesanHMDB
Roxi tadHMDB
Roxi-QHMDB
Roxi-saarHMDB
RoxigrünHMDB
Roxithromycin hexal brandHMDB
Betapharm brand OF roxithromycinHMDB
RoxiduraHMDB
Aventis brand OF roxithromycinHMDB
BiaxsigHMDB
Juta brand OF roxithromycinHMDB
Merck dura brand OF roxithromycinHMDB
Roxi-wolffHMDB
RoxigammaHMDB
RulidHMDB
TAD brand OF roxithromycinHMDB
Wörwag brand OF roxithromycinHMDB
Alpharma brand OF roxithromycinHMDB
ClaramidHMDB
Grünenthal brand OF roxithromycinHMDB
Infectopharm brand OF roxithromycinHMDB
Lichtenstein brand OF roxithromycinHMDB
MTW Brand OF roxithromycinHMDB
MTW-RoxithromycinHMDB
Medeva brand OF roxithromycinHMDB
Pfizer brand OF roxithromycinHMDB
RotraminHMDB
Roxi 1a pharmaHMDB
Roxi-purenHMDB
RoxihexalHMDB
Roxithro-lichHMDB
RulideHMDB
Sigma brand OF roxithromycinHMDB
CT-Arzneimittel brand OF roxithromycinHMDB
Roxi von CTHMDB
Chemical FormulaC41H76N2O15
Average Molecular Weight837.0465
Monoisotopic Molecular Weight836.524569772
IUPAC Name(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one
Traditional Nameroxiβ
CAS Registry Number80214-83-1
SMILES
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
InChI Identifier
InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
InChI KeyRXZBMPWDPOLZGW-HITVVWEBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Alkylhydrazine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Hydrazine derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.19 g/LNot Available
LogP1.7Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP2.9ALOGPS
logP3ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)12.45ChemAxon
pKa (Strongest Basic)9.08ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area216.89 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity211.24 m³·mol⁻¹ChemAxon
Polarizability91.84 ųChemAxon
Number of Rings3ChemAxon
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]+282.20930932474
DeepCCS[M-H]-280.48530932474
DeepCCS[M-2H]-314.51830932474
DeepCCS[M+Na]+288.53430932474
AllCCS[M+H]+279.232859911
AllCCS[M+H-H2O]+279.032859911
AllCCS[M+NH4]+279.332859911
AllCCS[M+Na]+279.432859911
AllCCS[M-H]-270.932859911
AllCCS[M+Na-2H]-277.732859911
AllCCS[M+HCOO]-285.132859911

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, 2022.4.13 minutes32390414
Predicted by Siyang on May 30, 202213.4103 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.52 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid139.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2888.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid114.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid226.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid158.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid112.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid493.4 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 Acid548.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)424.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1122.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid513.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1320.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid314.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid332.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate130.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA312.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RoxithromycinCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O3856.6Standard polar33892256
RoxithromycinCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O4711.5Standard non polar33892256
RoxithromycinCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O4686.4Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin LC-ESI-qTof , Positive-QTOFsplash10-0aor-3911000000-4cbf211b5d9e86f931c02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin LC-ESI-ITFT , positive-QTOFsplash10-00xr-0000493040-58979c13aa08aabece662017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin LC-ESI-ITFT , positive-QTOFsplash10-00di-0000090010-6a8aec8cf2250a61f51e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin LC-ESI-ITFT , positive-QTOFsplash10-00fr-0000095000-b6d63d80187aeea8a81f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin LC-ESI-ITFT , positive-QTOFsplash10-00b9-0000159000-4d5697a33fe979ce33e32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin , positive-QTOFsplash10-0a4i-2911101000-e3794cff943215a188cb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin , positive-QTOFsplash10-0aor-3911000000-4cbf211b5d9e86f931c02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin 30V, Positive-QTOFsplash10-0a4i-3900000000-9291d800e28196af24212021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin 15V, Positive-QTOFsplash10-056r-0800019000-de0949e221fc1b957fc82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin 45V, Positive-QTOFsplash10-0089-9400000000-6a952d97276edb4b15dd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin 60V, Positive-QTOFsplash10-0089-9100000000-4587d24b0c13c9b2aded2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin 30V, Positive-QTOFsplash10-0a4i-3900000000-eb3beb1e462ffecb89702021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin 90V, Positive-QTOFsplash10-0089-9000000000-1084d21308a55dd8da002021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin 75V, Positive-QTOFsplash10-0089-9000000000-6c3d2ecba29015d528a32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin 35V, Positive-QTOFsplash10-00fr-0000095000-b6d63d80187aeea8a81f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxithromycin 90V, Positive-QTOFsplash10-0089-9000000000-2d83c8dc4047e748f8c12021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxithromycin 10V, Positive-QTOFsplash10-01s9-5100029140-40e43637a280a4eb46aa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxithromycin 20V, Positive-QTOFsplash10-00di-2200095000-16b1ef7907f8808065a22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxithromycin 40V, Positive-QTOFsplash10-006x-9100160000-85b185754c8ef3a491702016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxithromycin 10V, Negative-QTOFsplash10-004i-2500069830-f89e7f69e1091b4b9b7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxithromycin 20V, Negative-QTOFsplash10-00dj-5400089510-c2329a0e31fc4cd9d4252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxithromycin 40V, Negative-QTOFsplash10-0002-3200096100-351f99c960e0a3fb10da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxithromycin 10V, Positive-QTOFsplash10-000i-0000000490-a5cea0c54f2de2b57bc22021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxithromycin 20V, Positive-QTOFsplash10-0bvi-8900014460-57d3c795b0641e1462042021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxithromycin 40V, Positive-QTOFsplash10-0a4i-9600000000-a2f0b281a66db810ca712021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00778 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00778 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00778
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5291557
KEGG Compound IDC13173
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRoxithromycin
METLIN IDNot Available
PubChem Compound6915744
PDB IDROX
ChEBI ID48844
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Gentry LO: Roxithromycin, a new macrolide antibiotic, in the treatment of infections in the lower respiratory tract: an overview. J Antimicrob Chemother. 1987 Nov;20 Suppl B:145-52. [PubMed:3323166 ]
  2. South African Electronic Package Inserts [Link]

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 2B6
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. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:
CYP2B6
Uniprot ID:
P20813
Molecular weight:
56277.81
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 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 ]

Transporters

Enzyme Details
1. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Beltinger J, Haschke M, Kaufmann P, Michot M, Terracciano L, Krahenbuhl S: Hepatic veno-occlusive disease associated with immunosuppressive cyclophosphamide dosing and roxithromycin. Ann Pharmacother. 2006 Apr;40(4):767-70. Epub 2006 Mar 7. [PubMed:16595573 ]
  2. Kaufmann P, Haschke M, Torok M, Beltinger J, Bogman K, Wenk M, Terracciano L, Krahenbuhl S: Mechanisms of venoocclusive disease resulting from the combination of cyclophosphamide and roxithromycin. Ther Drug Monit. 2006 Dec;28(6):766-74. [PubMed:17164692 ]