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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:01:09 UTC

Update Date

2021-09-14 15:44:48 UTC

HMDB ID

HMDB0060814

Secondary Accession Numbers

HMDB60814

Metabolite Identification

Common Name

Descladinose roxithromycin

Description

Descladinose roxithromycin is a metabolite of roxithromycin. Roxithromycin is a semi-synthetic macrolide antibiotic. It is used to treat respiratory tract, urinary and soft tissue infections. Roxithromycin is derived from erythromycin, containing the same 14-membered lactone ring. However, an N-oxime side chain is attached to the lactone ring. It is also currently undergoing clinical trials for the treatment of male-pattern hair loss. (Wikipedia)

Structure

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

  Mrv0541 07041312012D          

 47 48  0  0  1  0            999 V2000
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2822   -1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3873   -5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -5.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
M  END

HMDB0060814
     RDKit          3D
Descladinose roxithromycin
109110  0  0  0  0  0  0  0  0999 V2000
    0.6966   -6.1791    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -5.6251    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -4.0845    0.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2923   -3.6983    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -3.4326    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -3.6248    2.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -2.9598    0.6692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7243   -2.8917   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -1.7546    1.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5361   -2.0273    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -0.4746    1.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5987    0.1882    2.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    0.4095    0.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5159    1.1836    0.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.9142   -0.2688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9677    2.0609   -1.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    1.6524   -1.9634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0159    2.7934   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1909    1.4629   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431    0.7191    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400    1.3620    0.9866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4128    1.3197    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310    0.6514    2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    0.5532    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    1.3839    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    1.3546   -0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8372    2.8113   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136    1.2244   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    1.2653    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    0.5848   -0.8755 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4414    1.4409   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    0.0102   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    0.6643    0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    1.8856   -0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120    2.2432   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052    3.5131   -1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452    4.4247   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388    5.7811   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    6.2264   -1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897    5.4772   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.3045    0.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1185   -1.1465    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -2.3090    0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1536   -2.0270    0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -3.7298    0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0822   -4.1837    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -4.4997   -0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -5.7203    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -7.2560    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -6.1556   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -6.0148    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -6.0070   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -3.7814   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -3.7897    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -3.8875   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -2.2039   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -2.5463   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -1.6349    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -3.0225    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9404   -0.0493    3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9395    0.2476    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870   -0.2657    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -0.4733    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3512    3.2085   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    3.4730    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    0.2677   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    0.9105    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    2.3237    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.2785   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2520    5.6488   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1416   -4.8073   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  5  6  2  0
  5  7  1  0
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 13 26  1  0
 26 27  1  0
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 45  3  1  0
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  1 48  1  0
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 47109  1  0
M  END

  Mrv0541 07041312012D          

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  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0060814

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(C2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C33H62N2O12/c1-12-24-33(8,41)28(38)20(4)25(34-44-17-43-14-13-42-11)18(2)16-32(7,40)29(21(5)26(36)22(6)30(39)46-24)47-31-27(37)23(35(9)10)15-19(3)45-31/h18-24,26-29,31,36-38,40-41H,12-17H2,1-11H3/b34-25+/t18-,19-,20+,21+,22-,23?,24-,26+,27?,28-,29-,31+,32-,33-/m1/s1

> <INCHI_KEY>
BNZRPTCUAOMSSH-LKPWEDHSSA-N

> <FORMULA>
C33H62N2O12

> <MOLECULAR_WEIGHT>
678.8516

> <EXACT_MASS>
678.430275458

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
74.37040473976407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.8995637256666664

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.131690626147545

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.569733135541188

> <JCHEM_PKA_STRONGEST_BASIC>
9.079810191442443

> <JCHEM_POLAR_SURFACE_AREA>
189.19999999999996

> <JCHEM_REFRACTIVITY>
172.48930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060814
     RDKit          3D
Descladinose roxithromycin
109110  0  0  0  0  0  0  0  0999 V2000
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   -8.4128    1.3197    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4414    1.4409   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    0.0102   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    0.6643    0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    1.8856   -0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120    2.2432   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9388    5.7811   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    6.2264   -1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897    5.4772   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1185   -1.1465    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -2.3090    0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1536   -2.0270    0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -3.7298    0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0822   -4.1837    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -4.4997   -0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6305    2.1739   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0513    1.5126    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1522    0.9105    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    2.3237    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.2785   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    1.0246   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    2.5177   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    1.3204   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    2.3184   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    1.5244   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    4.5056    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    4.0975   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    5.6488   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    6.5233   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    5.3093   -3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    4.5807   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6516    6.1209   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -1.6016    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -1.5673    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424   -1.6462    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.0569    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -2.1651   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.5560    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -5.3010    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665   -3.7591    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -4.0322    2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416   -4.8073   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
 26 28  1  6
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  6
 45  3  1  0
 24 15  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  6
  7 54  1  6
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  6
 10 59  1  0
 11 60  1  1
 12 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  6
 15 65  1  6
 17 66  1  6
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  0
 27 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  6
 31 88  1  0
 31 89  1  0
 31 90  1  0
 35 91  1  0
 35 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  1
 42101  1  0
 42102  1  0
 42103  1  0
 43104  1  6
 44105  1  0
 46106  1  0
 46107  1  0
 46108  1  0
 47109  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.527  -3.173   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.527  -3.173   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.723 -10.600   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.723 -10.600   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   15   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   13   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   32   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    3   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

COMPND    HMDB0060814
HETATM    1  C1  UNL     1       0.697  -6.179   0.042  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.074  -5.625   0.263  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.094  -4.084   0.295  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.292  -3.698   1.315  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.001  -3.433   1.553  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.384  -3.625   2.769  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.061  -2.960   0.669  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.724  -2.892  -0.790  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.832  -1.755   1.112  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.536  -2.027   2.290  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.094  -0.475   1.278  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.599   0.188   2.576  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.386   0.409   0.118  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.516   1.184   0.492  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.638   0.914  -0.269  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.968   2.061  -1.004  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.888   1.652  -1.963  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.016   2.793  -2.962  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.191   1.463  -1.282  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.143   0.719   0.010  1.00  0.00           C  
HETATM   21  N1  UNL     1      -7.040   1.362   0.987  1.00  0.00           N  
HETATM   22  C16 UNL     1      -8.413   1.320   0.528  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.931   0.651   2.244  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.791   0.553   0.607  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.686   1.384   1.750  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.372   1.355  -0.368  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.837   2.811  -0.173  1.00  0.00           C  
HETATM   28  O7  UNL     1      -0.314   1.224  -1.786  1.00  0.00           O  
HETATM   29  C21 UNL     1       1.024   1.265   0.087  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.983   0.585  -0.875  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.441   1.441  -1.998  1.00  0.00           C  
HETATM   32  C24 UNL     1       3.061   0.010  -0.040  1.00  0.00           C  
HETATM   33  N2  UNL     1       4.143   0.664   0.124  1.00  0.00           N  
HETATM   34  O8  UNL     1       4.311   1.886  -0.463  1.00  0.00           O  
HETATM   35  C25 UNL     1       5.612   2.243  -0.892  1.00  0.00           C  
HETATM   36  O9  UNL     1       5.505   3.513  -1.448  1.00  0.00           O  
HETATM   37  C26 UNL     1       5.045   4.425  -0.539  1.00  0.00           C  
HETATM   38  C27 UNL     1       4.939   5.781  -1.170  1.00  0.00           C  
HETATM   39  O10 UNL     1       6.150   6.226  -1.615  1.00  0.00           O  
HETATM   40  C28 UNL     1       6.790   5.477  -2.559  1.00  0.00           C  
HETATM   41  C29 UNL     1       2.932  -1.305   0.636  1.00  0.00           C  
HETATM   42  C30 UNL     1       3.119  -1.147   2.143  1.00  0.00           C  
HETATM   43  C31 UNL     1       3.904  -2.309   0.112  1.00  0.00           C  
HETATM   44  O11 UNL     1       5.154  -2.027   0.661  1.00  0.00           O  
HETATM   45  C32 UNL     1       3.568  -3.730   0.442  1.00  0.00           C  
HETATM   46  C33 UNL     1       4.082  -4.184   1.792  1.00  0.00           C  
HETATM   47  O12 UNL     1       4.280  -4.500  -0.512  1.00  0.00           O  
HETATM   48  H1  UNL     1      -0.043  -5.720   0.694  1.00  0.00           H  
HETATM   49  H2  UNL     1       0.742  -7.256   0.303  1.00  0.00           H  
HETATM   50  H3  UNL     1       0.416  -6.156  -1.047  1.00  0.00           H  
HETATM   51  H4  UNL     1       2.406  -6.015   1.270  1.00  0.00           H  
HETATM   52  H5  UNL     1       2.800  -6.007  -0.468  1.00  0.00           H  
HETATM   53  H6  UNL     1       1.826  -3.781  -0.733  1.00  0.00           H  
HETATM   54  H7  UNL     1      -1.849  -3.790   0.695  1.00  0.00           H  
HETATM   55  H8  UNL     1      -0.507  -3.887  -1.243  1.00  0.00           H  
HETATM   56  H9  UNL     1       0.057  -2.204  -1.070  1.00  0.00           H  
HETATM   57  H10 UNL     1      -1.670  -2.546  -1.306  1.00  0.00           H  
HETATM   58  H11 UNL     1      -2.648  -1.635   0.336  1.00  0.00           H  
HETATM   59  H12 UNL     1      -2.621  -3.022   2.355  1.00  0.00           H  
HETATM   60  H13 UNL     1      -0.021  -0.675   1.470  1.00  0.00           H  
HETATM   61  H14 UNL     1      -2.608  -0.189   2.846  1.00  0.00           H  
HETATM   62  H15 UNL     1      -0.940  -0.049   3.428  1.00  0.00           H  
HETATM   63  H16 UNL     1      -1.708   1.284   2.443  1.00  0.00           H  
HETATM   64  H17 UNL     1      -1.776  -0.233  -0.716  1.00  0.00           H  
HETATM   65  H18 UNL     1      -3.484   0.126  -1.041  1.00  0.00           H  
HETATM   66  H19 UNL     1      -4.540   0.769  -2.534  1.00  0.00           H  
HETATM   67  H20 UNL     1      -5.073   2.447  -3.999  1.00  0.00           H  
HETATM   68  H21 UNL     1      -4.122   3.478  -2.890  1.00  0.00           H  
HETATM   69  H22 UNL     1      -5.888   3.449  -2.702  1.00  0.00           H  
HETATM   70  H23 UNL     1      -6.631   2.472  -1.090  1.00  0.00           H  
HETATM   71  H24 UNL     1      -6.901   0.985  -2.014  1.00  0.00           H  
HETATM   72  H25 UNL     1      -6.580  -0.287  -0.162  1.00  0.00           H  
HETATM   73  H26 UNL     1      -8.630   2.174  -0.177  1.00  0.00           H  
HETATM   74  H27 UNL     1      -9.051   1.513   1.416  1.00  0.00           H  
HETATM   75  H28 UNL     1      -8.713   0.350   0.112  1.00  0.00           H  
HETATM   76  H29 UNL     1      -6.597   1.300   3.081  1.00  0.00           H  
HETATM   77  H30 UNL     1      -7.940   0.248   2.513  1.00  0.00           H  
HETATM   78  H31 UNL     1      -6.287  -0.266   2.154  1.00  0.00           H  
HETATM   79  H32 UNL     1      -4.623  -0.473   0.994  1.00  0.00           H  
HETATM   80  H33 UNL     1      -4.130   2.182   1.565  1.00  0.00           H  
HETATM   81  H34 UNL     1      -1.511   2.905   0.688  1.00  0.00           H  
HETATM   82  H35 UNL     1      -1.351   3.208  -1.046  1.00  0.00           H  
HETATM   83  H36 UNL     1       0.035   3.473   0.035  1.00  0.00           H  
HETATM   84  H37 UNL     1      -0.460   0.268  -1.982  1.00  0.00           H  
HETATM   85  H38 UNL     1       1.152   0.911   1.118  1.00  0.00           H  
HETATM   86  H39 UNL     1       1.437   2.324   0.134  1.00  0.00           H  
HETATM   87  H40 UNL     1       1.420  -0.279  -1.339  1.00  0.00           H  
HETATM   88  H41 UNL     1       3.401   1.025  -2.398  1.00  0.00           H  
HETATM   89  H42 UNL     1       2.528   2.518  -1.787  1.00  0.00           H  
HETATM   90  H43 UNL     1       1.736   1.320  -2.879  1.00  0.00           H  
HETATM   91  H44 UNL     1       6.336   2.318  -0.057  1.00  0.00           H  
HETATM   92  H45 UNL     1       6.017   1.524  -1.625  1.00  0.00           H  
HETATM   93  H46 UNL     1       5.752   4.506   0.342  1.00  0.00           H  
HETATM   94  H47 UNL     1       4.069   4.097  -0.093  1.00  0.00           H  
HETATM   95  H48 UNL     1       4.252   5.649  -2.050  1.00  0.00           H  
HETATM   96  H49 UNL     1       4.502   6.523  -0.455  1.00  0.00           H  
HETATM   97  H50 UNL     1       6.187   5.309  -3.493  1.00  0.00           H  
HETATM   98  H51 UNL     1       7.299   4.581  -2.179  1.00  0.00           H  
HETATM   99  H52 UNL     1       7.652   6.121  -2.979  1.00  0.00           H  
HETATM  100  H53 UNL     1       1.881  -1.602   0.478  1.00  0.00           H  
HETATM  101  H54 UNL     1       2.282  -1.567   2.726  1.00  0.00           H  
HETATM  102  H55 UNL     1       4.042  -1.646   2.500  1.00  0.00           H  
HETATM  103  H56 UNL     1       3.284  -0.057   2.395  1.00  0.00           H  
HETATM  104  H57 UNL     1       4.005  -2.165  -0.984  1.00  0.00           H  
HETATM  105  H58 UNL     1       5.755  -1.556   0.022  1.00  0.00           H  
HETATM  106  H59 UNL     1       4.251  -5.301   1.754  1.00  0.00           H  
HETATM  107  H60 UNL     1       5.066  -3.759   2.031  1.00  0.00           H  
HETATM  108  H61 UNL     1       3.335  -4.032   2.597  1.00  0.00           H  
HETATM  109  H62 UNL     1       5.142  -4.807  -0.142  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   45   53
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   54
CONECT    8   55   56   57
CONECT    9   10   11   58
CONECT   10   59
CONECT   11   12   13   60
CONECT   12   61   62   63
CONECT   13   14   26   64
CONECT   14   15
CONECT   15   16   24   65
CONECT   16   17
CONECT   17   18   19   66
CONECT   18   67   68   69
CONECT   19   20   70   71
CONECT   20   21   24   72
CONECT   21   22   23
CONECT   22   73   74   75
CONECT   23   76   77   78
CONECT   24   25   79
CONECT   25   80
CONECT   26   27   28   29
CONECT   27   81   82   83
CONECT   28   84
CONECT   29   30   85   86
CONECT   30   31   32   87
CONECT   31   88   89   90
CONECT   32   33   33   41
CONECT   33   34
CONECT   34   35
CONECT   35   36   91   92
CONECT   36   37
CONECT   37   38   93   94
CONECT   38   39   95   96
CONECT   39   40
CONECT   40   97   98   99
CONECT   41   42   43  100
CONECT   42  101  102  103
CONECT   43   44   45  104
CONECT   44  105
CONECT   45   46   47
CONECT   46  106  107  108
CONECT   47  109
END

HMDB0060814
     RDKit          3D
Descladinose roxithromycin
109110  0  0  0  0  0  0  0  0999 V2000
    0.6966   -6.1791    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -5.6251    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -4.0845    0.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2923   -3.6983    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -3.4326    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -3.6248    2.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -2.9598    0.6692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7243   -2.8917   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -1.7546    1.1119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5361   -2.0273    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -0.4746    1.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5987    0.1882    2.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    0.4095    0.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5159    1.1836    0.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.9142   -0.2688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9677    2.0609   -1.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    1.6524   -1.9634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0159    2.7934   -2.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1909    1.4629   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431    0.7191    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0400    1.3620    0.9866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4128    1.3197    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9310    0.6514    2.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7910    0.5532    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    1.3839    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    1.3546   -0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8372    2.8113   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136    1.2244   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    1.2653    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    0.5848   -0.8755 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4414    1.4409   -1.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    0.0102   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    0.6643    0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    1.8856   -0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120    2.2432   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052    3.5131   -1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452    4.4247   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9388    5.7811   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    6.2264   -1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897    5.4772   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -1.3045    0.6363 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1185   -1.1465    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -2.3090    0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1536   -2.0270    0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -3.7298    0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0822   -4.1837    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -4.4997   -0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -5.7203    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -7.2560    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -6.1556   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -6.0148    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -6.0070   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -3.7814   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -3.7897    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -3.8875   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -2.2039   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -2.5463   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -1.6349    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -3.0225    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -0.6751    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.1895    2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -0.0493    3.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    1.2839    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.2328   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    0.1260   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399    0.7691   -2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729    2.4468   -3.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219    3.4780   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879    3.4487   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6309    2.4716   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9013    0.9851   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5802   -0.2873   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6305    2.1739   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0513    1.5126    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7131    0.3498    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5966    1.3003    3.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9395    0.2476    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2870   -0.2657    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234   -0.4733    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305    2.1818    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106    2.9054    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    3.2085   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347    3.4730    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    0.2677   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    0.9105    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    2.3237    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.2785   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    1.0246   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    2.5177   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    1.3204   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    2.3184   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166    1.5244   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516    4.5056    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    4.0975   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    5.6488   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    6.5233   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    5.3093   -3.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    4.5807   -2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6516    6.1209   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -1.6016    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -1.5673    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424   -1.6462    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.0569    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -2.1651   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -1.5560    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507   -5.3010    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665   -3.7591    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -4.0322    2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416   -4.8073   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
 26 28  1  6
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 32 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  6
 45  3  1  0
 24 15  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  6
  7 54  1  6
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  6
 10 59  1  0
 11 60  1  1
 12 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  6
 15 65  1  6
 17 66  1  6
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  0
 27 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  6
 31 88  1  0
 31 89  1  0
 31 90  1  0
 35 91  1  0
 35 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  1
 42101  1  0
 42102  1  0
 42103  1  0
 43104  1  6
 44105  1  0
 46106  1  0
 46107  1  0
 46108  1  0
 47109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₆₂N₂O₁₂

Average Molecular Weight

678.8516

Monoisotopic Molecular Weight

678.430275458

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(C2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

InChI Identifier

InChI=1S/C33H62N2O12/c1-12-24-33(8,41)28(38)20(4)25(34-44-17-43-14-13-42-11)18(2)16-32(7,40)29(21(5)26(36)22(6)30(39)46-24)47-31-27(37)23(35(9)10)15-19(3)45-31/h18-24,26-29,31,36-38,40-41H,12-17H2,1-11H3/b34-25+/t18-,19-,20+,21+,22-,23?,24-,26+,27?,28-,29-,31+,32-,33-/m1/s1

InChI Key

BNZRPTCUAOMSSH-LKPWEDHSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Oxane
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Oxime ether
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060814)

Organ

Kidney (HMDB: HMDB0060814)
Liver (HMDB: HMDB0060814)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060814)

Cellular substructure

Cytoplasm (HMDB: HMDB0060814)

Source

Endogenous

Endogenous (HMDB: HMDB0060814)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	2.35	ALOGPS
logP	1.9	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.49 m³·mol⁻¹	ChemAxon
Polarizability	74.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	267.896	30932474
DeepCCS	[M-H]-	266.0	30932474
DeepCCS	[M-2H]-	299.926	30932474
DeepCCS	[M+Na]+	273.943	30932474
AllCCS	[M+H]+	253.4	32859911
AllCCS	[M+H-H2O]+	252.6	32859911
AllCCS	[M+NH4]+	254.1	32859911
AllCCS	[M+Na]+	254.3	32859911
AllCCS	[M-H]-	252.0	32859911
AllCCS	[M+Na-2H]-	257.3	32859911
AllCCS	[M+HCOO]-	263.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Descladinose roxithromycin	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(C2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	3675.7	Standard polar	33892256
Descladinose roxithromycin	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(C2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	3988.2	Standard non polar	33892256
Descladinose roxithromycin	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(C2O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	3991.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-08ms-9100004000-5870d6ffd9e8883c974d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Descladinose roxithromycin GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Descladinose roxithromycin 10V, Positive-QTOF	splash10-0h70-4100296000-afab85d2dff211c0edd2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Descladinose roxithromycin 20V, Positive-QTOF	splash10-0uxr-1100791000-d112c1ee23050535a9ad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Descladinose roxithromycin 40V, Positive-QTOF	splash10-0ldi-9200830000-19b8bff6d38e0f768895	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Descladinose roxithromycin 10V, Negative-QTOF	splash10-0fi0-2300079000-11c4232268c9908b4596	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Descladinose roxithromycin 20V, Negative-QTOF	splash10-0wtl-2100392000-a8ee869ceaa25d65b7f0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Descladinose roxithromycin 40V, Negative-QTOF	splash10-000f-4200920000-43254340ab4250271639	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Descladinose roxithromycin 10V, Positive-QTOF	splash10-004i-0000019000-64ea17ded214101d47bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Descladinose roxithromycin 20V, Positive-QTOF	splash10-0a4i-8700059000-aa6330806f6621b0fcb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Descladinose roxithromycin 40V, Positive-QTOF	splash10-0bta-8900000000-2219051bba70451db6bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Descladinose roxithromycin 10V, Negative-QTOF	splash10-004i-1000009000-e1dd29f2e62093533ba7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Descladinose roxithromycin 20V, Negative-QTOF	splash10-00xr-1900023000-443d868f34748a8ebac4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Descladinose roxithromycin 40V, Negative-QTOF	splash10-0006-9100002000-31335f28655790fbccdf	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769961

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Descladinose roxithromycin (HMDB0060814)

MOL for HMDB0060814 (Descladinose roxithromycin)

3D MOL for HMDB0060814 (Descladinose roxithromycin)

3D SDF for HMDB0060814 (Descladinose roxithromycin)

3D-SDF for HMDB0060814 (Descladinose roxithromycin)

PDB for HMDB0060814 (Descladinose roxithromycin)

3D PDB for HMDB0060814 (Descladinose roxithromycin)

SMILES for HMDB0060814 (Descladinose roxithromycin)

INCHI for HMDB0060814 (Descladinose roxithromycin)

Structure for HMDB0060814 (Descladinose roxithromycin)

3D Structure for HMDB0060814 (Descladinose roxithromycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra