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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:00:39 UTC

Update Date

2021-09-26 23:16:59 UTC

HMDB ID

HMDB0259438

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-O-Demethyl Rapamycin

Description

7-O-Demethyl Rapamycin 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 a significant number of articles have been published on 7-O-Demethyl Rapamycin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-o-demethyl rapamycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-O-Demethyl Rapamycin 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

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


  Mrv1533004261504292D          

 64 67  0  0  0  0            999 V2000
   -2.5493   -4.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -4.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -4.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -2.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -1.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8516   -0.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5164    0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1153   -5.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -5.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 27  1  0  0  0  0
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  3 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

HMDB0259438
     RDKit          3D
7-O-Demethyl Rapamycin
141144  0  0  0  0  0  0  0  0999 V2000
   -8.6777   -3.3931    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0887   -2.5049   -0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7651   -1.2863    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3055   -1.0085    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852    0.2689   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    0.4627   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    0.5321    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    1.7028    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.7039    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    1.9647   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    2.9890    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.6091    1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    4.4281    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    4.9490    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    4.6751   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    5.0536   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    6.0952   -2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    4.5157   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    3.2589   -0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    5.4768    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    6.7653   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    7.5627    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    5.2261    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    5.8143   -0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    4.2621    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    4.5953    2.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.1920    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763    2.9880   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    2.5328    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324    1.8890    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    1.2081   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    0.7515   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    0.1216   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325   -0.9562   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377   -1.6478   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -2.0493    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -2.1053   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -1.7651    0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875   -3.5517   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6571   -4.8292   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -3.3464   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -2.6706   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.4491   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -1.4473   -1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -0.4089    0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5958    0.1595   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1185    0.2121   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5341   -0.1422   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9125   -0.3791   -0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9396   -4.3508    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8835   -3.6065    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5314   -3.0039    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0946   -1.3813    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -0.9879    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012   -1.7969   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496    1.1599   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    1.3099   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -0.4328   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -0.3688    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    2.0614    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    2.4858    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    1.3038    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.9482    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3641    4.2711    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    5.1921    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    5.9010   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    4.5402   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    6.0510   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    7.0893   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    5.9311   -3.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.3494   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    3.3497    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    5.3687    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    7.0885    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    8.5438    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64141  1  0
M  END


  Mrv1533004261504292D          

 64 67  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0259438

> <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(O)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)40(53)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-42(32(4)25-36-19-21-39(52)43(26-36)61-8)28-41(54)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-40,42-43,45-46,52-53,56,60H,13-14,17-23,25-28H2,1-9H3

> <INCHI_KEY>
ZHYGVVKSAGDVDY-UHFFFAOYSA-N

> <FORMULA>
C50H77NO13

> <MOLECULAR_WEIGHT>
900.16

> <EXACT_MASS>
899.539491543

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
99.40631872709272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-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

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
6.807713319000004

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.339107687654145

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963715846419976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0056066547609603

> <JCHEM_POLAR_SURFACE_AREA>
206.43

> <JCHEM_REFRACTIVITY>
245.91200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259438
     RDKit          3D
7-O-Demethyl Rapamycin
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M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -4.759  -9.089   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.760  -7.917   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.245  -8.196   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.246  -7.024   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.268  -7.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.267  -6.131   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.751  -4.680   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.763  -4.401   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.750  -3.508   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.152  -1.933   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.186  -1.170   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.590  -1.804   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.126   0.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.911   1.477   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.656   0.507   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.831   1.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.378   3.188   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.339   1.404   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.590   0.506   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.363   2.554   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.879   4.016   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.371   4.328   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.871   2.243   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.355   0.781   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.895   3.393   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.411   4.855   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.403   3.081   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.427   4.231   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.943   5.693   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.935   3.919   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.959   5.069   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.468   4.757   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.952   3.295   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.460   2.983   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.944   1.522   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.452   1.210   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.919   0.371   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.403  -1.091   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.411   0.683   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.387  -0.467   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.871  -1.929   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.847  -3.079   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.339  -2.767   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.315  -3.917   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.855  -1.305   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.831  -2.455   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.879  -0.155   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.347  -0.993   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.863   0.469   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.323  -2.143   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.807  -3.605   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0       6.815  -1.832   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       6.331  -0.370   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.823  -0.058   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.799  -1.208   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.989  -3.254   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.791  -2.982   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.282  -2.670   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       3.032  -1.772   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       3.258  -3.820   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.784  -8.755   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.215  -9.927   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.730  -9.648   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.729 -10.820   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   63                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   61                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   60                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45   40                                                       
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52   58                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58    9                                                       
CONECT   61    5   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62    3   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

COMPND    HMDB0259438
HETATM    1  C1  UNL     1      -8.678  -3.393   0.517  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.089  -2.505  -0.371  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.765  -1.286   0.214  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.305  -1.009   0.228  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.985   0.269  -0.502  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.474   0.463  -0.640  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.804   0.532   0.692  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.358   1.703   1.520  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.305   0.704   0.621  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.902   1.965  -0.110  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.265   2.989   0.751  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.770   2.609   1.792  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.210   4.428   0.401  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.652   4.949   0.524  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.754   4.675  -0.983  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.462   5.054  -1.354  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.634   6.095  -2.430  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.729   4.516  -0.777  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.542   3.259  -0.207  1.00  0.00           O  
HETATM   20  C17 UNL     1       2.400   5.477   0.174  1.00  0.00           C  
HETATM   21  O4  UNL     1       2.185   6.765  -0.314  1.00  0.00           O  
HETATM   22  C18 UNL     1       1.559   7.563   0.635  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.872   5.226   0.110  1.00  0.00           C  
HETATM   24  O5  UNL     1       4.537   5.814  -0.707  1.00  0.00           O  
HETATM   25  C20 UNL     1       4.498   4.262   1.046  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.107   4.595   2.466  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.979   4.192   0.833  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.376   2.988  -0.032  1.00  0.00           C  
HETATM   29  C24 UNL     1       7.789   2.533   0.335  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.432   1.889   0.200  1.00  0.00           C  
HETATM   31  C26 UNL     1       4.819   1.208  -0.769  1.00  0.00           C  
HETATM   32  C27 UNL     1       5.485   0.751  -1.983  1.00  0.00           C  
HETATM   33  C28 UNL     1       6.655   0.122  -2.001  1.00  0.00           C  
HETATM   34  C29 UNL     1       7.032  -0.956  -1.119  1.00  0.00           C  
HETATM   35  C30 UNL     1       6.238  -1.648  -0.356  1.00  0.00           C  
HETATM   36  C31 UNL     1       6.659  -2.049   1.031  1.00  0.00           C  
HETATM   37  C32 UNL     1       4.862  -2.105  -0.758  1.00  0.00           C  
HETATM   38  O6  UNL     1       4.041  -1.765   0.290  1.00  0.00           O  
HETATM   39  C33 UNL     1       4.887  -3.552  -1.104  1.00  0.00           C  
HETATM   40  C34 UNL     1       3.670  -4.338  -0.768  1.00  0.00           C  
HETATM   41  C35 UNL     1       4.040  -5.300   0.354  1.00  0.00           C  
HETATM   42  C36 UNL     1       2.776  -5.690   1.134  1.00  0.00           C  
HETATM   43  C37 UNL     1       1.654  -5.621   0.107  1.00  0.00           C  
HETATM   44  C38 UNL     1       0.445  -6.324   0.654  1.00  0.00           C  
HETATM   45  C39 UNL     1       1.413  -4.169  -0.219  1.00  0.00           C  
HETATM   46  O7  UNL     1       0.725  -4.129  -1.429  1.00  0.00           O  
HETATM   47  O8  UNL     1       2.617  -3.528  -0.436  1.00  0.00           O  
HETATM   48  C40 UNL     1       0.636  -3.436   0.781  1.00  0.00           C  
HETATM   49  O9  UNL     1       1.229  -2.434   1.348  1.00  0.00           O  
HETATM   50  C41 UNL     1      -0.708  -3.652   1.246  1.00  0.00           C  
HETATM   51  O10 UNL     1      -0.832  -3.890   2.519  1.00  0.00           O  
HETATM   52  N1  UNL     1      -1.936  -3.650   0.554  1.00  0.00           N  
HETATM   53  C42 UNL     1      -2.900  -4.705   0.832  1.00  0.00           C  
HETATM   54  C43 UNL     1      -3.360  -5.321  -0.435  1.00  0.00           C  
HETATM   55  C44 UNL     1      -2.657  -4.829  -1.656  1.00  0.00           C  
HETATM   56  C45 UNL     1      -2.534  -3.346  -1.748  1.00  0.00           C  
HETATM   57  C46 UNL     1      -2.395  -2.671  -0.410  1.00  0.00           C  
HETATM   58  C47 UNL     1      -1.565  -1.449  -0.501  1.00  0.00           C  
HETATM   59  O11 UNL     1      -0.776  -1.447  -1.522  1.00  0.00           O  
HETATM   60  O12 UNL     1      -1.562  -0.409   0.335  1.00  0.00           O  
HETATM   61  C48 UNL     1      -6.596   0.159  -1.893  1.00  0.00           C  
HETATM   62  C49 UNL     1      -8.118   0.212  -1.762  1.00  0.00           C  
HETATM   63  C50 UNL     1      -8.534  -0.142  -0.349  1.00  0.00           C  
HETATM   64  O13 UNL     1      -9.913  -0.379  -0.368  1.00  0.00           O  
HETATM   65  H1  UNL     1      -8.940  -4.351   0.076  1.00  0.00           H  
HETATM   66  H2  UNL     1      -7.883  -3.607   1.294  1.00  0.00           H  
HETATM   67  H3  UNL     1      -9.531  -3.004   1.068  1.00  0.00           H  
HETATM   68  H4  UNL     1      -8.095  -1.381   1.294  1.00  0.00           H  
HETATM   69  H5  UNL     1      -5.895  -0.988   1.281  1.00  0.00           H  
HETATM   70  H6  UNL     1      -5.701  -1.797  -0.275  1.00  0.00           H  
HETATM   71  H7  UNL     1      -6.450   1.160  -0.029  1.00  0.00           H  
HETATM   72  H8  UNL     1      -4.241   1.310  -1.300  1.00  0.00           H  
HETATM   73  H9  UNL     1      -4.097  -0.433  -1.172  1.00  0.00           H  
HETATM   74  H10 UNL     1      -3.969  -0.369   1.315  1.00  0.00           H  
HETATM   75  H11 UNL     1      -3.652   2.061   2.266  1.00  0.00           H  
HETATM   76  H12 UNL     1      -4.737   2.486   0.831  1.00  0.00           H  
HETATM   77  H13 UNL     1      -5.246   1.304   2.050  1.00  0.00           H  
HETATM   78  H14 UNL     1      -2.040   0.948   1.711  1.00  0.00           H  
HETATM   79  H15 UNL     1      -2.699   2.453  -0.665  1.00  0.00           H  
HETATM   80  H16 UNL     1      -1.119   1.676  -0.865  1.00  0.00           H  
HETATM   81  H17 UNL     1      -0.644   5.011   1.155  1.00  0.00           H  
HETATM   82  H18 UNL     1      -3.364   4.271   0.014  1.00  0.00           H  
HETATM   83  H19 UNL     1      -2.922   5.192   1.551  1.00  0.00           H  
HETATM   84  H20 UNL     1      -2.686   5.901  -0.064  1.00  0.00           H  
HETATM   85  H21 UNL     1      -1.475   4.540  -1.800  1.00  0.00           H  
HETATM   86  H22 UNL     1       1.621   6.051  -2.894  1.00  0.00           H  
HETATM   87  H23 UNL     1       0.427   7.089  -1.984  1.00  0.00           H  
HETATM   88  H24 UNL     1      -0.118   5.931  -3.256  1.00  0.00           H  
HETATM   89  H25 UNL     1       2.458   4.349  -1.620  1.00  0.00           H  
HETATM   90  H26 UNL     1       1.679   3.350   0.748  1.00  0.00           H  
HETATM   91  H27 UNL     1       2.024   5.369   1.213  1.00  0.00           H  
HETATM   92  H28 UNL     1       0.593   7.088   0.878  1.00  0.00           H  
HETATM   93  H29 UNL     1       1.361   8.544   0.159  1.00  0.00           H  
HETATM   94  H30 UNL     1       2.152   7.702   1.545  1.00  0.00           H  
HETATM   95  H31 UNL     1       4.076   3.257   0.832  1.00  0.00           H  
HETATM   96  H32 UNL     1       3.073   4.194   2.619  1.00  0.00           H  
HETATM   97  H33 UNL     1       4.767   4.132   3.210  1.00  0.00           H  
HETATM   98  H34 UNL     1       4.082   5.678   2.668  1.00  0.00           H  
HETATM   99  H35 UNL     1       6.317   5.128   0.333  1.00  0.00           H  
HETATM  100  H36 UNL     1       6.474   4.150   1.803  1.00  0.00           H  
HETATM  101  H37 UNL     1       6.412   3.344  -1.065  1.00  0.00           H  
HETATM  102  H38 UNL     1       7.772   1.764   1.114  1.00  0.00           H  
HETATM  103  H39 UNL     1       8.387   3.429   0.579  1.00  0.00           H  
HETATM  104  H40 UNL     1       8.264   2.096  -0.579  1.00  0.00           H  
HETATM  105  H41 UNL     1       5.215   1.609   1.224  1.00  0.00           H  
HETATM  106  H42 UNL     1       3.746   0.970  -0.659  1.00  0.00           H  
HETATM  107  H43 UNL     1       4.976   0.946  -2.942  1.00  0.00           H  
HETATM  108  H44 UNL     1       7.388   0.455  -2.752  1.00  0.00           H  
HETATM  109  H45 UNL     1       8.099  -1.229  -1.079  1.00  0.00           H  
HETATM  110  H46 UNL     1       6.329  -3.087   1.238  1.00  0.00           H  
HETATM  111  H47 UNL     1       6.131  -1.417   1.793  1.00  0.00           H  
HETATM  112  H48 UNL     1       7.760  -2.024   1.146  1.00  0.00           H  
HETATM  113  H49 UNL     1       4.504  -1.531  -1.650  1.00  0.00           H  
HETATM  114  H50 UNL     1       4.205  -2.320   1.099  1.00  0.00           H  
HETATM  115  H51 UNL     1       5.102  -3.627  -2.211  1.00  0.00           H  
HETATM  116  H52 UNL     1       5.820  -3.998  -0.647  1.00  0.00           H  
HETATM  117  H53 UNL     1       3.361  -4.944  -1.670  1.00  0.00           H  
HETATM  118  H54 UNL     1       4.391  -6.232  -0.133  1.00  0.00           H  
HETATM  119  H55 UNL     1       4.818  -4.922   1.012  1.00  0.00           H  
HETATM  120  H56 UNL     1       2.563  -4.938   1.909  1.00  0.00           H  
HETATM  121  H57 UNL     1       2.860  -6.723   1.541  1.00  0.00           H  
HETATM  122  H58 UNL     1       1.941  -6.132  -0.827  1.00  0.00           H  
HETATM  123  H59 UNL     1       0.353  -6.251   1.765  1.00  0.00           H  
HETATM  124  H60 UNL     1      -0.465  -6.073   0.106  1.00  0.00           H  
HETATM  125  H61 UNL     1       0.616  -7.427   0.465  1.00  0.00           H  
HETATM  126  H62 UNL     1       1.226  -4.508  -2.180  1.00  0.00           H  
HETATM  127  H63 UNL     1      -2.561  -5.432   1.594  1.00  0.00           H  
HETATM  128  H64 UNL     1      -3.828  -4.252   1.314  1.00  0.00           H  
HETATM  129  H65 UNL     1      -3.104  -6.426  -0.365  1.00  0.00           H  
HETATM  130  H66 UNL     1      -4.468  -5.327  -0.556  1.00  0.00           H  
HETATM  131  H67 UNL     1      -3.272  -5.160  -2.529  1.00  0.00           H  
HETATM  132  H68 UNL     1      -1.669  -5.336  -1.818  1.00  0.00           H  
HETATM  133  H69 UNL     1      -3.386  -2.937  -2.336  1.00  0.00           H  
HETATM  134  H70 UNL     1      -1.633  -3.121  -2.385  1.00  0.00           H  
HETATM  135  H71 UNL     1      -3.437  -2.435  -0.081  1.00  0.00           H  
HETATM  136  H72 UNL     1      -6.324  -0.822  -2.296  1.00  0.00           H  
HETATM  137  H73 UNL     1      -6.224   1.002  -2.509  1.00  0.00           H  
HETATM  138  H74 UNL     1      -8.598  -0.415  -2.527  1.00  0.00           H  
HETATM  139  H75 UNL     1      -8.402   1.272  -1.928  1.00  0.00           H  
HETATM  140  H76 UNL     1      -8.404   0.767   0.269  1.00  0.00           H  
HETATM  141  H77 UNL     1     -10.349   0.157  -1.058  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3
CONECT    3    4   63   68
CONECT    4    5   69   70
CONECT    5    6   61   71
CONECT    6    7   72   73
CONECT    7    8    9   74
CONECT    8   75   76   77
CONECT    9   10   60   78
CONECT   10   11   79   80
CONECT   11   12   12   13
CONECT   13   14   15   81
CONECT   14   82   83   84
CONECT   15   16   16   85
CONECT   16   17   18
CONECT   17   86   87   88
CONECT   18   19   20   89
CONECT   19   90
CONECT   20   21   23   91
CONECT   21   22
CONECT   22   92   93   94
CONECT   23   24   24   25
CONECT   25   26   27   95
CONECT   26   96   97   98
CONECT   27   28   99  100
CONECT   28   29   30  101
CONECT   29  102  103  104
CONECT   30   31   31  105
CONECT   31   32  106
CONECT   32   33   33  107
CONECT   33   34  108
CONECT   34   35   35  109
CONECT   35   36   37
CONECT   36  110  111  112
CONECT   37   38   39  113
CONECT   38  114
CONECT   39   40  115  116
CONECT   40   41   47  117
CONECT   41   42  118  119
CONECT   42   43  120  121
CONECT   43   44   45  122
CONECT   44  123  124  125
CONECT   45   46   47   48
CONECT   46  126
CONECT   48   49   49   50
CONECT   50   51   51   52
CONECT   52   53   57
CONECT   53   54  127  128
CONECT   54   55  129  130
CONECT   55   56  131  132
CONECT   56   57  133  134
CONECT   57   58  135
CONECT   58   59   59   60
CONECT   61   62  136  137
CONECT   62   63  138  139
CONECT   63   64  140
CONECT   64  141
END

HMDB0259438
     RDKit          3D
7-O-Demethyl Rapamycin
141144  0  0  0  0  0  0  0  0999 V2000
   -8.6777   -3.3931    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0887   -2.5049   -0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7651   -1.2863    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3055   -1.0085    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852    0.2689   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    0.4627   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    0.5321    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576    1.7028    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.7039    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    1.9647   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    2.9890    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.6091    1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    4.4281    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    4.9490    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    4.6751   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    5.0536   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    6.0952   -2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    4.5157   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    3.2589   -0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    5.4768    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    6.7653   -0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    7.5627    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    5.2261    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    5.8143   -0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    4.2621    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    4.5953    2.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.1920    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763    2.9880   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    2.5328    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324    1.8890    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    1.2081   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    0.7515   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    0.1216   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325   -0.9562   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2377   -1.6478   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -2.0493    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -2.1053   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -1.7651    0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875   -3.5517   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -4.3380   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -5.3003    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -5.6901    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -5.6206    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -6.3242    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -4.1695   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -4.1292   -1.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -3.5275   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -3.4356    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -2.4341    1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -3.6519    1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -3.8902    2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358   -3.6497    0.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -4.7051    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -5.3213   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -4.8292   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335   -3.3464   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -2.6706   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5958    0.1595   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1185    0.2121   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5341   -0.1422   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9125   -0.3791   -0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9396   -4.3508    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8835   -3.6065    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5314   -3.0039    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0946   -1.3813    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948   -0.9879    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012   -1.7969   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496    1.1599   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    1.3099   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -0.4328   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -0.3688    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520    2.0614    2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374    2.4858    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    1.3038    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.9482    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4747    4.5402   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4267    7.0893   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    5.9311   -3.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.3494   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    3.3497    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    5.3687    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    7.0885    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    8.5438    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    7.7017    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758    3.2573    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727    4.1936    2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    4.1322    3.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0819    5.6776    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3871    3.4294    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55132  1  0
 56133  1  0
 56134  1  0
 57135  1  0
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 62138  1  0
 62139  1  0
 63140  1  0
 64141  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₅₀H₇₇NO₁₃

Average Molecular Weight

900.16

Monoisotopic Molecular Weight

899.539491543

IUPAC Name

1,18,30-trihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19-methoxy-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

Traditional Name

CAS Registry Number

Not 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(O)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1O

InChI Identifier

InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)40(53)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-42(32(4)25-36-19-21-39(52)43(26-36)61-8)28-41(54)31(3)24-34(6)45(56)46(62-9)44(55)33(5)23-29/h10-12,15-16,24,29,31-33,35-40,42-43,45-46,52-53,56,60H,13-14,17-23,25-28H2,1-9H3

InChI Key

ZHYGVVKSAGDVDY-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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolide
Alpha-amino acid or derivatives
Cyclohexanol
Oxane
Piperidine
Cyclic alcohol
Tertiary carboxylic acid amide
Cyclic ketone
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Hemiacetal
Ketone
Lactam
Lactone
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Azacycle
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	4.09	ALOGPS
logP	6.81	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	206.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	245.91 m³·mol⁻¹	ChemAxon
Polarizability	99.41 Å³	ChemAxon
Number of Rings	4	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]+	300.955	30932474
DeepCCS	[M-H]-	299.06	30932474
DeepCCS	[M-2H]-	332.762	30932474
DeepCCS	[M+Na]+	306.655	30932474
AllCCS	[M+H]+	295.7	32859911
AllCCS	[M+H-H2O]+	295.0	32859911
AllCCS	[M+NH4]+	296.3	32859911
AllCCS	[M+Na]+	296.5	32859911
AllCCS	[M-H]-	270.3	32859911
AllCCS	[M+Na-2H]-	278.0	32859911
AllCCS	[M+HCOO]-	286.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.1 minutes	32390414
Predicted by Siyang on May 30, 2022	23.9794 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.8 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5504.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	181.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	320.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1191.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	895.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2107.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1021.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2649.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	627.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	731.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	97.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	125.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-O-Demethyl Rapamycin	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(O)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1O	5659.8	Standard polar	33892256
7-O-Demethyl Rapamycin	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(O)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1O	5217.1	Standard non polar	33892256
7-O-Demethyl Rapamycin	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(O)CC3CCC(C)C(O)(O3)C(=O)C(=O)N3CCCCC3C(=O)O2)CCC1O	5964.1	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

74044418

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

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 ]

Showing metabocard for 7-O-Demethyl Rapamycin (HMDB0259438)

MOL for HMDB0259438 (7-O-Demethyl Rapamycin)

3D MOL for HMDB0259438 (7-O-Demethyl Rapamycin)

3D SDF for HMDB0259438 (7-O-Demethyl Rapamycin)

3D-SDF for HMDB0259438 (7-O-Demethyl Rapamycin)

PDB for HMDB0259438 (7-O-Demethyl Rapamycin)

3D PDB for HMDB0259438 (7-O-Demethyl Rapamycin)

SMILES for HMDB0259438 (7-O-Demethyl Rapamycin)

INCHI for HMDB0259438 (7-O-Demethyl Rapamycin)

Structure for HMDB0259438 (7-O-Demethyl Rapamycin)

3D Structure for HMDB0259438 (7-O-Demethyl Rapamycin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized