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Showing metabocard for Zotarolimus (HMDB0260048)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 23:07:23 UTC
Update Date2021-09-26 23:17:58 UTC
HMDB IDHMDB0260048
Secondary Accession NumbersNone
Metabolite Identification
Common NameZotarolimus
Description1,18-dihydroxy-19,30-dimethoxy-12-{1-[3-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)cyclohexyl]propan-2-yl}-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Based on a literature review very few articles have been published on 1,18-dihydroxy-19,30-dimethoxy-12-{1-[3-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)cyclohexyl]propan-2-yl}-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zotarolimus is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zotarolimus is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0260048 (Zotarolimus)


  Mrv1652309122101072D          

 69 73  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0260048 (Zotarolimus)

HMDB0260048
     RDKit          3D
Zotarolimus
148152  0  0  0  0  0  0  0  0999 V2000
   -8.3700   -2.5273    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -1.4894    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7566   -1.8466   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311   -1.6693   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -2.6711   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0260048 (Zotarolimus)


  Mrv1652309122101072D          

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  8 67  1  0  0  0  0
  7 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260048

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1N1C=NN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3

> <INCHI_KEY>
CGTADGCBEXYWNE-UHFFFAOYSA-N

> <FORMULA>
C52H79N5O12

> <MOLECULAR_WEIGHT>
966.227

> <EXACT_MASS>
965.572523004

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
104.99209315265398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,18-dihydroxy-19,30-dimethoxy-12-{1-[3-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)cyclohexyl]propan-2-yl}-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
7.322128596666669

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.437229277182318

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963752850898969

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0464781917578816

> <JCHEM_POLAR_SURFACE_AREA>
218.79999999999993

> <JCHEM_REFRACTIVITY>
275.9365

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,18-dihydroxy-19,30-dimethoxy-12-{1-[3-methoxy-4-(1,2,3,4-tetrazol-1-yl)cyclohexyl]propan-2-yl}-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0260048 (Zotarolimus)

HMDB0260048
     RDKit          3D
Zotarolimus
148152  0  0  0  0  0  0  0  0999 V2000
   -8.3700   -2.5273    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5483   -1.4894    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7566   -1.8466   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311   -1.6693   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691   -2.6711   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497   -3.9258   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -4.8765   -1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -4.1725   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -5.2786   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304   -3.5514   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -4.5595    0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -3.1146    0.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -2.3530    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.6385   -1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -1.9097    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -0.7346    1.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -2.5967    1.7965 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -2.8463    3.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -4.3286    3.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -5.0662    2.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -4.6344    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -3.1080    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -2.5791   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -3.3058   -1.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -1.3064   -0.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308   -0.6854    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -0.4290   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -1.7920   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    0.3393    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    0.7322    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019    1.5596   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095    1.1991   -1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8291   -0.0237   -1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0427   -0.0657   -2.3093 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9092    0.9027   -2.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9005    0.3942   -3.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -0.8911   -3.5075 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5174   -1.1604   -2.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828   -0.0869   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6766    1.0901    0.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8784    0.8199    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608   -0.3653    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979    0.5394    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    1.6989    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    1.5808   -0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    3.0616    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    3.8079    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    3.9176   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    4.6743   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    6.0879   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    4.2800    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736    3.1929    1.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    3.9649   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    4.8640   -1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0185    3.9983    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    4.5299    1.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    3.3879    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785    4.5241   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233    2.3517    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509    1.8913    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8872    2.4630    2.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7635    2.1673   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0429    2.2781   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    1.3027   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2668    0.1390   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3880   -0.5664   -1.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1662   -0.9990   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912   -0.6193   -2.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 50  1  0
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 53 54  1  0
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 56 57  2  0
 56 58  1  0
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 69148  1  0
M  END
Download

PDB for HMDB0260048 (Zotarolimus)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       5.327  -6.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.664  -5.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.129  -5.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.466  -3.729   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.338  -2.460   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.675  -1.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.568   0.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.367   1.886   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.757   2.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.817   1.432   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.490   1.227   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.153  -0.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.688  -0.284   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.351  -1.674   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.887  -1.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.550  -3.185   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.085  -3.305   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.957  -2.036   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.748  -4.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.283  -4.816   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.946  -6.206   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.074  -7.475   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.737  -8.865   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.865 -10.134   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.528 -11.524   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.329 -10.014   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.666  -8.624   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.131  -8.503   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.468  -7.113   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.340  -5.844   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.933  -6.992   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.061  -8.261   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.525  -8.141   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.862  -6.751   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.615  -4.839   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       9.270  -5.602   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       7.735  -5.482   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.283  -5.996   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.072  -4.092   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.944  -2.822   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.536  -3.971   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.873  -2.581   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.199  -5.361   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.794  -9.893   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.259  -9.772   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.457 -11.283   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.585 -12.552   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.248 -13.942   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.376 -15.211   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.841 -15.090   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.178 -13.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.050 -12.431   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.642 -13.580   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.979 -12.190   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       9.968 -16.360   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      10.482 -17.811   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       9.261 -18.749   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       7.992 -17.877   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       8.429 -16.400   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      18.272  -8.986   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.481  -6.327   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      17.155  -3.547   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      15.620  -3.426   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      16.933  -2.622   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.677  -4.454   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.479  -2.943   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.014   2.621   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.063   0.686   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       1.028  -0.454   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   68                                                  
CONECT    8    7    9   67                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   66                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   65                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   63                                                  
CONECT   20   19   21   62                                                  
CONECT   21   20   22   61                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   60                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   44                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    2   42   43                                             
CONECT   42   41    5                                                       
CONECT   43   41                                                            
CONECT   44   27   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   50   56   59                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   55                                                       
CONECT   60   23                                                            
CONECT   61   21                                                            
CONECT   62   20                                                            
CONECT   63   19   64                                                       
CONECT   64   63                                                            
CONECT   65   16                                                            
CONECT   66   14                                                            
CONECT   67    8                                                            
CONECT   68    7   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  146    0
END
Download

3D PDB for HMDB0260048 (Zotarolimus)

COMPND    HMDB0260048
HETATM    1  C1  UNL     1      -8.370  -2.527   0.970  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.548  -1.489   0.555  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.757  -1.847  -0.534  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.331  -1.669  -0.155  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.369  -2.671  -0.654  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.950  -3.926  -1.244  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.789  -4.877  -1.447  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.445  -4.172  -1.383  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.391  -5.279  -1.470  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.330  -3.551  -0.014  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.924  -4.560   0.860  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.589  -3.115   0.442  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.464  -2.353   0.032  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.425  -1.638  -1.011  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.654  -1.910   1.151  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.884  -0.735   1.667  1.00  0.00           O  
HETATM   17  N1  UNL     1       0.398  -2.597   1.796  1.00  0.00           N  
HETATM   18  C12 UNL     1       0.328  -2.846   3.252  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.316  -4.329   3.422  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.337  -5.066   2.627  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.489  -4.634   1.199  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.608  -3.108   1.189  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.931  -2.579  -0.125  1.00  0.00           C  
HETATM   24  O6  UNL     1       1.766  -3.306  -1.168  1.00  0.00           O  
HETATM   25  O7  UNL     1       2.414  -1.306  -0.287  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.331  -0.685   0.558  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.690  -0.429  -0.111  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.198  -1.792  -0.501  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.511   0.339   0.832  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.890   0.732   0.451  1.00  0.00           C  
HETATM   31  C23 UNL     1       7.002   1.560  -0.775  1.00  0.00           C  
HETATM   32  C24 UNL     1       8.010   1.199  -1.788  1.00  0.00           C  
HETATM   33  C25 UNL     1       8.829  -0.024  -1.535  1.00  0.00           C  
HETATM   34  N2  UNL     1      10.043  -0.066  -2.309  1.00  0.00           N  
HETATM   35  C26 UNL     1      10.909   0.903  -2.609  1.00  0.00           C  
HETATM   36  N3  UNL     1      11.901   0.394  -3.357  1.00  0.00           N  
HETATM   37  N4  UNL     1      11.626  -0.891  -3.508  1.00  0.00           N  
HETATM   38  N5  UNL     1      10.517  -1.160  -2.881  1.00  0.00           N  
HETATM   39  C27 UNL     1       9.183  -0.087  -0.073  1.00  0.00           C  
HETATM   40  O8  UNL     1       9.677   1.090   0.430  1.00  0.00           O  
HETATM   41  C28 UNL     1      10.878   0.820   1.090  1.00  0.00           C  
HETATM   42  C29 UNL     1       7.861  -0.365   0.647  1.00  0.00           C  
HETATM   43  C30 UNL     1       2.698   0.539   1.125  1.00  0.00           C  
HETATM   44  C31 UNL     1       2.600   1.699   0.248  1.00  0.00           C  
HETATM   45  O9  UNL     1       2.723   1.581  -0.954  1.00  0.00           O  
HETATM   46  C32 UNL     1       2.346   3.062   0.786  1.00  0.00           C  
HETATM   47  C33 UNL     1       3.661   3.808   1.067  1.00  0.00           C  
HETATM   48  C34 UNL     1       1.641   3.918  -0.220  1.00  0.00           C  
HETATM   49  C35 UNL     1       0.602   4.674  -0.008  1.00  0.00           C  
HETATM   50  C36 UNL     1       0.646   6.088  -0.544  1.00  0.00           C  
HETATM   51  C37 UNL     1      -0.623   4.280   0.708  1.00  0.00           C  
HETATM   52  O10 UNL     1      -0.474   3.193   1.550  1.00  0.00           O  
HETATM   53  C38 UNL     1      -1.777   3.965  -0.219  1.00  0.00           C  
HETATM   54  O11 UNL     1      -1.827   4.864  -1.282  1.00  0.00           O  
HETATM   55  C39 UNL     1      -1.706   4.264  -2.518  1.00  0.00           C  
HETATM   56  C40 UNL     1      -3.019   3.998   0.568  1.00  0.00           C  
HETATM   57  O12 UNL     1      -3.030   4.530   1.655  1.00  0.00           O  
HETATM   58  C41 UNL     1      -4.307   3.388   0.070  1.00  0.00           C  
HETATM   59  C42 UNL     1      -5.278   4.524  -0.086  1.00  0.00           C  
HETATM   60  C43 UNL     1      -4.723   2.352   1.049  1.00  0.00           C  
HETATM   61  C44 UNL     1      -6.151   1.891   0.957  1.00  0.00           C  
HETATM   62  C45 UNL     1      -6.887   2.463   2.134  1.00  0.00           C  
HETATM   63  C46 UNL     1      -6.764   2.167  -0.355  1.00  0.00           C  
HETATM   64  C47 UNL     1      -8.043   2.278  -0.649  1.00  0.00           C  
HETATM   65  C48 UNL     1      -9.093   1.303  -0.446  1.00  0.00           C  
HETATM   66  C49 UNL     1      -9.267   0.139  -1.005  1.00  0.00           C  
HETATM   67  C50 UNL     1      -8.388  -0.566  -1.930  1.00  0.00           C  
HETATM   68  C51 UNL     1      -7.166  -0.999  -1.692  1.00  0.00           C  
HETATM   69  C52 UNL     1      -6.091  -0.619  -2.677  1.00  0.00           C  
HETATM   70  H1  UNL     1      -7.797  -3.434   1.281  1.00  0.00           H  
HETATM   71  H2  UNL     1      -9.049  -2.839   0.146  1.00  0.00           H  
HETATM   72  H3  UNL     1      -9.023  -2.234   1.810  1.00  0.00           H  
HETATM   73  H4  UNL     1      -7.022  -2.910  -0.770  1.00  0.00           H  
HETATM   74  H5  UNL     1      -5.253  -1.561   0.968  1.00  0.00           H  
HETATM   75  H6  UNL     1      -5.038  -0.635  -0.513  1.00  0.00           H  
HETATM   76  H7  UNL     1      -3.658  -2.193  -1.343  1.00  0.00           H  
HETATM   77  H8  UNL     1      -5.456  -3.813  -2.199  1.00  0.00           H  
HETATM   78  H9  UNL     1      -5.614  -4.406  -0.482  1.00  0.00           H  
HETATM   79  H10 UNL     1      -3.837  -5.377  -2.442  1.00  0.00           H  
HETATM   80  H11 UNL     1      -3.790  -5.708  -0.708  1.00  0.00           H  
HETATM   81  H12 UNL     1      -2.260  -3.500  -2.216  1.00  0.00           H  
HETATM   82  H13 UNL     1      -1.295  -5.775  -0.504  1.00  0.00           H  
HETATM   83  H14 UNL     1      -0.447  -4.781  -1.764  1.00  0.00           H  
HETATM   84  H15 UNL     1      -1.716  -5.962  -2.286  1.00  0.00           H  
HETATM   85  H16 UNL     1      -2.667  -4.950   1.378  1.00  0.00           H  
HETATM   86  H17 UNL     1      -0.514  -2.380   3.740  1.00  0.00           H  
HETATM   87  H18 UNL     1       1.283  -2.410   3.675  1.00  0.00           H  
HETATM   88  H19 UNL     1      -0.715  -4.724   3.317  1.00  0.00           H  
HETATM   89  H20 UNL     1       0.568  -4.520   4.510  1.00  0.00           H  
HETATM   90  H21 UNL     1       2.330  -5.008   3.120  1.00  0.00           H  
HETATM   91  H22 UNL     1       1.055  -6.155   2.671  1.00  0.00           H  
HETATM   92  H23 UNL     1       2.513  -5.000   0.877  1.00  0.00           H  
HETATM   93  H24 UNL     1       0.725  -4.997   0.513  1.00  0.00           H  
HETATM   94  H25 UNL     1       2.440  -2.912   1.928  1.00  0.00           H  
HETATM   95  H26 UNL     1       3.602  -1.414   1.383  1.00  0.00           H  
HETATM   96  H27 UNL     1       4.458   0.093  -1.064  1.00  0.00           H  
HETATM   97  H28 UNL     1       5.444  -2.381   0.382  1.00  0.00           H  
HETATM   98  H29 UNL     1       5.947  -1.786  -1.313  1.00  0.00           H  
HETATM   99  H30 UNL     1       4.288  -2.319  -0.941  1.00  0.00           H  
HETATM  100  H31 UNL     1       4.902   1.232   1.162  1.00  0.00           H  
HETATM  101  H32 UNL     1       5.594  -0.270   1.780  1.00  0.00           H  
HETATM  102  H33 UNL     1       7.171   1.476   1.302  1.00  0.00           H  
HETATM  103  H34 UNL     1       5.992   1.479  -1.288  1.00  0.00           H  
HETATM  104  H35 UNL     1       7.066   2.653  -0.549  1.00  0.00           H  
HETATM  105  H36 UNL     1       7.579   1.075  -2.828  1.00  0.00           H  
HETATM  106  H37 UNL     1       8.739   2.053  -1.930  1.00  0.00           H  
HETATM  107  H38 UNL     1       8.206  -0.905  -1.763  1.00  0.00           H  
HETATM  108  H39 UNL     1      10.847   1.932  -2.312  1.00  0.00           H  
HETATM  109  H40 UNL     1       9.851  -0.940   0.165  1.00  0.00           H  
HETATM  110  H41 UNL     1      10.608   0.091   1.905  1.00  0.00           H  
HETATM  111  H42 UNL     1      11.244   1.771   1.508  1.00  0.00           H  
HETATM  112  H43 UNL     1      11.613   0.314   0.449  1.00  0.00           H  
HETATM  113  H44 UNL     1       8.164  -0.498   1.727  1.00  0.00           H  
HETATM  114  H45 UNL     1       7.564  -1.370   0.321  1.00  0.00           H  
HETATM  115  H46 UNL     1       1.645   0.291   1.487  1.00  0.00           H  
HETATM  116  H47 UNL     1       3.218   0.764   2.104  1.00  0.00           H  
HETATM  117  H48 UNL     1       1.838   3.023   1.758  1.00  0.00           H  
HETATM  118  H49 UNL     1       4.366   3.689   0.239  1.00  0.00           H  
HETATM  119  H50 UNL     1       4.074   3.347   1.996  1.00  0.00           H  
HETATM  120  H51 UNL     1       3.431   4.858   1.305  1.00  0.00           H  
HETATM  121  H52 UNL     1       2.077   3.880  -1.236  1.00  0.00           H  
HETATM  122  H53 UNL     1       1.175   6.746   0.210  1.00  0.00           H  
HETATM  123  H54 UNL     1       1.206   6.152  -1.476  1.00  0.00           H  
HETATM  124  H55 UNL     1      -0.361   6.535  -0.623  1.00  0.00           H  
HETATM  125  H56 UNL     1      -0.949   5.133   1.357  1.00  0.00           H  
HETATM  126  H57 UNL     1      -1.191   3.201   2.206  1.00  0.00           H  
HETATM  127  H58 UNL     1      -1.643   2.956  -0.693  1.00  0.00           H  
HETATM  128  H59 UNL     1      -1.764   5.096  -3.267  1.00  0.00           H  
HETATM  129  H60 UNL     1      -0.732   3.773  -2.696  1.00  0.00           H  
HETATM  130  H61 UNL     1      -2.556   3.590  -2.759  1.00  0.00           H  
HETATM  131  H62 UNL     1      -4.114   2.864  -0.907  1.00  0.00           H  
HETATM  132  H63 UNL     1      -4.852   5.516   0.214  1.00  0.00           H  
HETATM  133  H64 UNL     1      -6.160   4.372   0.572  1.00  0.00           H  
HETATM  134  H65 UNL     1      -5.573   4.652  -1.153  1.00  0.00           H  
HETATM  135  H66 UNL     1      -4.004   1.489   0.932  1.00  0.00           H  
HETATM  136  H67 UNL     1      -4.484   2.741   2.082  1.00  0.00           H  
HETATM  137  H68 UNL     1      -6.138   0.792   1.098  1.00  0.00           H  
HETATM  138  H69 UNL     1      -6.317   3.244   2.680  1.00  0.00           H  
HETATM  139  H70 UNL     1      -7.101   1.686   2.925  1.00  0.00           H  
HETATM  140  H71 UNL     1      -7.847   2.930   1.828  1.00  0.00           H  
HETATM  141  H72 UNL     1      -6.030   2.297  -1.176  1.00  0.00           H  
HETATM  142  H73 UNL     1      -8.302   3.270  -1.114  1.00  0.00           H  
HETATM  143  H74 UNL     1      -9.869   1.613   0.290  1.00  0.00           H  
HETATM  144  H75 UNL     1     -10.212  -0.412  -0.776  1.00  0.00           H  
HETATM  145  H76 UNL     1      -8.762  -0.786  -2.967  1.00  0.00           H  
HETATM  146  H77 UNL     1      -6.487  -0.378  -3.671  1.00  0.00           H  
HETATM  147  H78 UNL     1      -5.544   0.248  -2.296  1.00  0.00           H  
HETATM  148  H79 UNL     1      -5.409  -1.507  -2.837  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4   68   73
CONECT    4    5   74   75
CONECT    5    6   12   76
CONECT    6    7   77   78
CONECT    7    8   79   80
CONECT    8    9   10   81
CONECT    9   82   83   84
CONECT   10   11   12   13
CONECT   11   85
CONECT   13   14   14   15
CONECT   15   16   16   17
CONECT   17   18   22
CONECT   18   19   86   87
CONECT   19   20   88   89
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   94
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   43   95
CONECT   27   28   29   96
CONECT   28   97   98   99
CONECT   29   30  100  101
CONECT   30   31   42  102
CONECT   31   32  103  104
CONECT   32   33  105  106
CONECT   33   34   39  107
CONECT   34   35   38
CONECT   35   36   36  108
CONECT   36   37
CONECT   37   38   38
CONECT   39   40   42  109
CONECT   40   41
CONECT   41  110  111  112
CONECT   42  113  114
CONECT   43   44  115  116
CONECT   44   45   45   46
CONECT   46   47   48  117
CONECT   47  118  119  120
CONECT   48   49   49  121
CONECT   49   50   51
CONECT   50  122  123  124
CONECT   51   52   53  125
CONECT   52  126
CONECT   53   54   56  127
CONECT   54   55
CONECT   55  128  129  130
CONECT   56   57   57   58
CONECT   58   59   60  131
CONECT   59  132  133  134
CONECT   60   61  135  136
CONECT   61   62   63  137
CONECT   62  138  139  140
CONECT   63   64   64  141
CONECT   64   65  142
CONECT   65   66   66  143
CONECT   66   67  144
CONECT   67   68   68  145
CONECT   68   69
CONECT   69  146  147  148
END
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SMILES for HMDB0260048 (Zotarolimus)

COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1N1C=NN=N1
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INCHI for HMDB0260048 (Zotarolimus)

InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC52H79N5O12
Average Molecular Weight966.227
Monoisotopic Molecular Weight965.572523004
IUPAC Name1,18-dihydroxy-19,30-dimethoxy-12-{1-[3-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)cyclohexyl]propan-2-yl}-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Traditional Name1,18-dihydroxy-19,30-dimethoxy-12-{1-[3-methoxy-4-(1,2,3,4-tetrazol-1-yl)cyclohexyl]propan-2-yl}-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CAS Registry NumberNot Available
SMILES
COC1CC(CC(C)C2CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C(C)C(CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)OC)CCC1N1C=NN=N1
InChI Identifier
InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3
InChI KeyCGTADGCBEXYWNE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolide lactams
Sub ClassNot Available
Direct ParentMacrolide lactams
Alternative Parents
Substituents
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolide
  • Alpha-amino acid or derivatives
  • Oxane
  • Piperidine
  • Azole
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Tetrazole
  • Carboxamide group
  • Carboxylic acid ester
  • Hemiacetal
  • Ketone
  • Lactam
  • Lactone
  • Secondary alcohol
  • Cyclic ketone
  • Ether
  • Dialkyl ether
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.51ALOGPS
logP7.32ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area218.8 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity275.94 m³·mol⁻¹ChemAxon
Polarizability104.99 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+322.17432859911
AllCCS[M+H-H2O]+321.47132859911
AllCCS[M+Na]+322.99732859911
AllCCS[M+NH4]+322.81532859911
AllCCS[M-H]-268.17132859911
AllCCS[M+Na-2H]-275.84832859911
AllCCS[M+HCOO]-284.22832859911
DeepCCS[M+H]+307.97130932474
DeepCCS[M-H]-305.8230932474
DeepCCS[M-2H]-339.34530932474
DeepCCS[M+Na]+313.88430932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26463548
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53398674
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]