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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:12:09 UTC

Update Date

2021-09-26 23:08:59 UTC

HMDB ID

HMDB0254757

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mitemcinal

Description

Mitemcinal belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review a significant number of articles have been published on Mitemcinal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mitemcinal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mitemcinal 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

  Mrv1652309112116122D          

 53 56  0  0  0  0            999 V2000
    4.1539   -1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    0.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    2.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    2.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    4.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    5.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765    5.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    2.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    3.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    4.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    2.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    5.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    6.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    5.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    4.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -1.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -2.2162    0.0000 C   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  0  0  0  0
 13 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
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 36 47  1  0  0  0  0
 11 48  1  0  0  0  0
  9 49  1  0  0  0  0
  7 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0254757
     RDKit          3D
Mitemcinal
122125  0  0  0  0  0  0  0  0999 V2000
   -5.8626   -2.0117    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -1.8308    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -2.3488    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220   -1.7143   -0.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -1.0441   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -0.4097   -2.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.0131   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -1.0852   -2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    0.2051   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.9396   -0.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    2.2532   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    3.2864    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    4.5943   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    5.7925    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    4.6880   -1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    5.7874   -2.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    4.3894   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    4.5537    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    2.9572   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606    2.0902    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    2.3856   -1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -0.1901    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    1.1042    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -1.0381    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -0.3472    0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633   -0.0990   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.7257    0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -0.6601   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -1.1266   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499    0.7922   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    1.7062   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    3.0743   -0.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    3.3494    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3624    3.4752   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    3.4391   -2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970    4.8889   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    1.3736   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    1.7930   -1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -2.4268    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -2.6131    1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -3.4803   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -4.4289    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -5.6104   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -4.0693    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.8202    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   -4.8022    1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -4.7343    3.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409   -4.4087    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -4.5571    2.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -3.8556    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -4.4159   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -4.1246    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455   -5.4767    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5799    5.1488   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9218   -3.4440    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -2.9598    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3497   -3.9690   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112116122D          

 53 56  0  0  0  0            999 V2000
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 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254757

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C(C)C)C2(C)CC(C)=C(O2)C(C)C(=O)C1(C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H69NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3

> <INCHI_KEY>
BELMMAAWNYFCGF-UHFFFAOYSA-N

> <FORMULA>
C40H69NO12

> <MOLECULAR_WEIGHT>
755.987

> <EXACT_MASS>
755.481976666

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
83.97696112388033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-9-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-11-({3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl}oxy)-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.8987471970000005

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.212260167794277

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.616217563587409

> <JCHEM_PKA_STRONGEST_BASIC>
9.63133665949299

> <JCHEM_POLAR_SURFACE_AREA>
151.68

> <JCHEM_REFRACTIVITY>
197.85230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-11-({3-hydroxy-4-[isopropyl(methyl)amino]-6-methyloxan-2-yl}oxy)-9-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254757
     RDKit          3D
Mitemcinal
122125  0  0  0  0  0  0  0  0999 V2000
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   -2.7763   -1.0441   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -0.4097   -2.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.0131   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8177    0.2051   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0010    5.7874   -2.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    4.3894   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3260    1.1042    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2732   -0.3472    0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2691   -4.4289    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -5.6104   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -4.0693    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.8202    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   -4.8022    1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -4.7343    3.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0800   -4.4159   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2455   -5.4767    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656   -2.8625    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2583    5.7885   -3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3097    5.0783   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8295    2.9945   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0874    1.2955    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    2.7031    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.7329    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5653    1.8664    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    1.3859    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -1.1591   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.5207   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881   -1.2845    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -2.0638   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2317   -1.3571   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851   -0.3461   -2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929    0.8490   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302    1.0065    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    1.6514   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713    3.1103    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862    2.9431    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    4.4719    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    2.8346   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    3.5590   -2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    4.2669   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    2.4484   -3.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943    5.6211   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481    5.0051    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799    5.1488   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    1.8596    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    2.7616   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -3.4440    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -2.9598    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -1.7206    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -3.9690   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -2.9754   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -6.2322   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -6.2196   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -5.2525   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -5.9158    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -5.2482    3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -5.3067    3.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -3.7047    3.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -3.9191   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -5.5145   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -4.3152   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -6.0609    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035   -5.9464   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641   -5.5717    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.754  -3.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.759  -1.478   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.427  -0.704   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.091  -1.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.543  -0.477   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.811   0.838   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.092  -1.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.326   0.333   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.863   0.239   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.427   1.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.438   3.158   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.360   1.474   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.774   3.924   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.105   3.150   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.441   3.916   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.773   3.142   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.768   1.602   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.099   0.828   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.432   0.836   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.109   3.908   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.446   5.456   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.782   6.222   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.786   7.762   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.122   8.528   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.454   7.754   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.449   6.214   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.113   5.448   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.780   5.440   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.790   8.520   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.404   9.890   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.850   9.885   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.389   9.934   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.101   1.610   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.778   5.464   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.447   6.238   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.452   7.778   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.120   8.552   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.216   7.786   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.220   6.246   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.111   5.472   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.556   5.480   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.125  10.092   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.461  10.858   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.206  10.866   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.202  12.406   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.542  10.100   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.788   8.544   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.939   3.511   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.690  -1.059   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.461  -2.408   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.401  -2.847   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.833  -2.820   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.035  -4.137   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   51   52                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   50                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   48                                             
CONECT   12   11    8                                                       
CONECT   13   11   14   34                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    3                                                       
CONECT   20   16                                                            
CONECT   21   15   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30   31                                             
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   24   32                                                       
CONECT   32   31                                                            
CONECT   33   14                                                            
CONECT   34   13   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   47                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39                                                            
CONECT   42   37   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   36                                                            
CONECT   48   11                                                            
CONECT   49    9                                                            
CONECT   50    7                                                            
CONECT   51    4                                                            
CONECT   52    4   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

COMPND    HMDB0254757
HETATM    1  C1  UNL     1      -5.863  -2.012   1.184  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.410  -1.831   1.454  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.501  -2.349   0.366  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.722  -1.714  -0.866  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.776  -1.044  -1.619  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.289  -0.410  -2.615  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.320  -1.013  -1.372  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.688  -1.085  -2.779  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.818   0.205  -0.638  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.864   0.940  -0.192  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.938   2.253  -0.549  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.978   3.286   0.479  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.468   4.594  -0.190  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.206   5.793   0.647  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.755   4.688  -1.369  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.001   5.787  -2.141  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.932   4.389  -0.546  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.702   4.554   0.603  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.134   2.957  -1.012  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.761   2.090   0.055  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.977   2.386  -1.445  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.024  -0.190   0.610  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.326   1.104   1.329  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.162  -1.038   0.352  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.273  -0.347   0.898  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.263  -0.099  -0.055  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.399  -0.726   0.449  1.00  0.00           O  
HETATM   28  C20 UNL     1       5.487  -0.660  -0.379  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.232  -1.127  -1.785  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.950   0.792  -0.347  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.842   1.706  -0.759  1.00  0.00           C  
HETATM   32  N1  UNL     1       5.212   3.074  -0.463  1.00  0.00           N  
HETATM   33  C24 UNL     1       5.421   3.349   0.919  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.362   3.475  -1.233  1.00  0.00           C  
HETATM   35  C26 UNL     1       6.070   3.439  -2.718  1.00  0.00           C  
HETATM   36  C27 UNL     1       6.797   4.889  -0.914  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.489   1.374  -0.257  1.00  0.00           C  
HETATM   38  O9  UNL     1       2.572   1.793  -1.254  1.00  0.00           O  
HETATM   39  C29 UNL     1       1.119  -2.427   0.938  1.00  0.00           C  
HETATM   40  C30 UNL     1       2.229  -2.613   1.984  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.360  -3.480  -0.115  1.00  0.00           C  
HETATM   42  C32 UNL     1       0.269  -4.429   0.043  1.00  0.00           C  
HETATM   43  C33 UNL     1       0.079  -5.610  -0.854  1.00  0.00           C  
HETATM   44  C34 UNL     1      -0.486  -4.069   1.087  1.00  0.00           C  
HETATM   45  O10 UNL     1      -0.066  -2.820   1.527  1.00  0.00           O  
HETATM   46  C35 UNL     1      -1.575  -4.802   1.713  1.00  0.00           C  
HETATM   47  C36 UNL     1      -1.290  -4.734   3.232  1.00  0.00           C  
HETATM   48  C37 UNL     1      -2.941  -4.409   1.482  1.00  0.00           C  
HETATM   49  O11 UNL     1      -3.716  -4.557   2.459  1.00  0.00           O  
HETATM   50  C38 UNL     1      -3.602  -3.856   0.282  1.00  0.00           C  
HETATM   51  C39 UNL     1      -3.080  -4.416  -1.018  1.00  0.00           C  
HETATM   52  O12 UNL     1      -4.980  -4.125   0.281  1.00  0.00           O  
HETATM   53  C40 UNL     1      -5.245  -5.477   0.209  1.00  0.00           C  
HETATM   54  H1  UNL     1      -6.266  -2.862   1.771  1.00  0.00           H  
HETATM   55  H2  UNL     1      -6.129  -2.098   0.111  1.00  0.00           H  
HETATM   56  H3  UNL     1      -6.389  -1.106   1.597  1.00  0.00           H  
HETATM   57  H4  UNL     1      -4.125  -0.760   1.598  1.00  0.00           H  
HETATM   58  H5  UNL     1      -4.137  -2.323   2.397  1.00  0.00           H  
HETATM   59  H6  UNL     1      -2.486  -2.123   0.651  1.00  0.00           H  
HETATM   60  H7  UNL     1      -0.959  -1.958  -0.897  1.00  0.00           H  
HETATM   61  H8  UNL     1       0.339  -0.740  -2.806  1.00  0.00           H  
HETATM   62  H9  UNL     1      -1.284  -0.325  -3.366  1.00  0.00           H  
HETATM   63  H10 UNL     1      -0.882  -2.093  -3.153  1.00  0.00           H  
HETATM   64  H11 UNL     1      -0.099   0.773  -1.277  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.007   2.443  -1.183  1.00  0.00           H  
HETATM   66  H13 UNL     1      -2.729   3.061   1.281  1.00  0.00           H  
HETATM   67  H14 UNL     1      -1.034   3.587   0.966  1.00  0.00           H  
HETATM   68  H15 UNL     1      -1.316   6.400   0.308  1.00  0.00           H  
HETATM   69  H16 UNL     1      -3.073   6.491   0.564  1.00  0.00           H  
HETATM   70  H17 UNL     1      -2.105   5.572   1.729  1.00  0.00           H  
HETATM   71  H18 UNL     1      -1.802   6.758  -1.637  1.00  0.00           H  
HETATM   72  H19 UNL     1      -1.258   5.788  -3.004  1.00  0.00           H  
HETATM   73  H20 UNL     1      -2.991   5.747  -2.629  1.00  0.00           H  
HETATM   74  H21 UNL     1      -4.310   5.078  -1.307  1.00  0.00           H  
HETATM   75  H22 UNL     1      -5.659   4.739   0.390  1.00  0.00           H  
HETATM   76  H23 UNL     1      -4.830   2.994  -1.877  1.00  0.00           H  
HETATM   77  H24 UNL     1      -5.678   1.574  -0.325  1.00  0.00           H  
HETATM   78  H25 UNL     1      -4.087   1.296   0.404  1.00  0.00           H  
HETATM   79  H26 UNL     1      -5.074   2.703   0.938  1.00  0.00           H  
HETATM   80  H27 UNL     1      -0.727  -0.733   1.270  1.00  0.00           H  
HETATM   81  H28 UNL     1       1.234   0.884   1.945  1.00  0.00           H  
HETATM   82  H29 UNL     1       0.565   1.866   0.588  1.00  0.00           H  
HETATM   83  H30 UNL     1      -0.466   1.386   2.054  1.00  0.00           H  
HETATM   84  H31 UNL     1       1.405  -1.159  -0.711  1.00  0.00           H  
HETATM   85  H32 UNL     1       2.931  -0.521  -1.025  1.00  0.00           H  
HETATM   86  H33 UNL     1       6.288  -1.284   0.051  1.00  0.00           H  
HETATM   87  H34 UNL     1       4.670  -2.064  -1.748  1.00  0.00           H  
HETATM   88  H35 UNL     1       6.232  -1.357  -2.240  1.00  0.00           H  
HETATM   89  H36 UNL     1       4.785  -0.346  -2.425  1.00  0.00           H  
HETATM   90  H37 UNL     1       6.793   0.849  -1.061  1.00  0.00           H  
HETATM   91  H38 UNL     1       6.230   1.007   0.686  1.00  0.00           H  
HETATM   92  H39 UNL     1       4.817   1.651  -1.890  1.00  0.00           H  
HETATM   93  H40 UNL     1       6.471   3.110   1.260  1.00  0.00           H  
HETATM   94  H41 UNL     1       4.686   2.943   1.611  1.00  0.00           H  
HETATM   95  H42 UNL     1       5.359   4.472   1.036  1.00  0.00           H  
HETATM   96  H43 UNL     1       7.243   2.835  -1.053  1.00  0.00           H  
HETATM   97  H44 UNL     1       4.958   3.559  -2.804  1.00  0.00           H  
HETATM   98  H45 UNL     1       6.579   4.267  -3.257  1.00  0.00           H  
HETATM   99  H46 UNL     1       6.395   2.448  -3.093  1.00  0.00           H  
HETATM  100  H47 UNL     1       5.994   5.621  -1.021  1.00  0.00           H  
HETATM  101  H48 UNL     1       7.248   5.005   0.071  1.00  0.00           H  
HETATM  102  H49 UNL     1       7.580   5.149  -1.672  1.00  0.00           H  
HETATM  103  H50 UNL     1       3.227   1.860   0.706  1.00  0.00           H  
HETATM  104  H51 UNL     1       2.402   2.762  -1.205  1.00  0.00           H  
HETATM  105  H52 UNL     1       1.922  -3.444   2.663  1.00  0.00           H  
HETATM  106  H53 UNL     1       3.168  -2.960   1.502  1.00  0.00           H  
HETATM  107  H54 UNL     1       2.358  -1.721   2.606  1.00  0.00           H  
HETATM  108  H55 UNL     1       2.350  -3.969  -0.017  1.00  0.00           H  
HETATM  109  H56 UNL     1       1.335  -2.975  -1.104  1.00  0.00           H  
HETATM  110  H57 UNL     1      -0.733  -6.232  -0.427  1.00  0.00           H  
HETATM  111  H58 UNL     1       1.007  -6.220  -0.835  1.00  0.00           H  
HETATM  112  H59 UNL     1      -0.100  -5.252  -1.870  1.00  0.00           H  
HETATM  113  H60 UNL     1      -1.516  -5.916   1.515  1.00  0.00           H  
HETATM  114  H61 UNL     1      -0.358  -5.248   3.464  1.00  0.00           H  
HETATM  115  H62 UNL     1      -2.145  -5.307   3.690  1.00  0.00           H  
HETATM  116  H63 UNL     1      -1.367  -3.705   3.589  1.00  0.00           H  
HETATM  117  H64 UNL     1      -2.202  -3.919  -1.423  1.00  0.00           H  
HETATM  118  H65 UNL     1      -2.976  -5.514  -0.872  1.00  0.00           H  
HETATM  119  H66 UNL     1      -3.886  -4.315  -1.804  1.00  0.00           H  
HETATM  120  H67 UNL     1      -4.826  -6.061   1.054  1.00  0.00           H  
HETATM  121  H68 UNL     1      -5.004  -5.946  -0.748  1.00  0.00           H  
HETATM  122  H69 UNL     1      -6.364  -5.572   0.322  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   50   59
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   60
CONECT    8   61   62   63
CONECT    9   10   22   64
CONECT   10   11
CONECT   11   12   21   65
CONECT   12   13   66   67
CONECT   13   14   15   17
CONECT   14   68   69   70
CONECT   15   16
CONECT   16   71   72   73
CONECT   17   18   19   74
CONECT   18   75
CONECT   19   20   21   76
CONECT   20   77   78   79
CONECT   22   23   24   80
CONECT   23   81   82   83
CONECT   24   25   39   84
CONECT   25   26
CONECT   26   27   37   85
CONECT   27   28
CONECT   28   29   30   86
CONECT   29   87   88   89
CONECT   30   31   90   91
CONECT   31   32   37   92
CONECT   32   33   34
CONECT   33   93   94   95
CONECT   34   35   36   96
CONECT   35   97   98   99
CONECT   36  100  101  102
CONECT   37   38  103
CONECT   38  104
CONECT   39   40   41   45
CONECT   40  105  106  107
CONECT   41   42  108  109
CONECT   42   43   44   44
CONECT   43  110  111  112
CONECT   44   45   46
CONECT   46   47   48  113
CONECT   47  114  115  116
CONECT   48   49   49   50
CONECT   50   51   52
CONECT   51  117  118  119
CONECT   52   53
CONECT   53  120  121  122
END

HMDB0254757
     RDKit          3D
Mitemcinal
122125  0  0  0  0  0  0  0  0999 V2000
   -5.8626   -2.0117    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -1.8308    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -2.3488    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220   -1.7143   -0.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -1.0441   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -0.4097   -2.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.0131   -1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -1.0852   -2.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    0.2051   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    0.9396   -0.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    2.2532   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    3.2864    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    4.5943   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    5.7925    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    4.6880   -1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    5.7874   -2.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    4.3894   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    4.5537    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    2.9572   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606    2.0902    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    2.3856   -1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -0.1901    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    1.1042    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -1.0381    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -0.3472    0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633   -0.0990   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.7257    0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -0.6601   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -1.1266   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499    0.7922   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    1.7062   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    3.0743   -0.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    3.3494    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3624    3.4752   -1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    3.4391   -2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970    4.8889   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    1.3736   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    1.7930   -1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -2.4268    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -2.6131    1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -3.4803   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -4.4289    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -5.6104   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -4.0693    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -2.8202    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   -4.8022    1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -4.7343    3.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409   -4.4087    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -4.5571    2.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -3.8556    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -4.4159   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -4.1246    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455   -5.4767    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656   -2.8625    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288   -2.0978    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3891   -1.1060    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -0.7596    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -2.3233    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -2.1228    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.9581   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -0.7403   -2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -0.3246   -3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -2.0930   -3.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987    0.7726   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    2.4426   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    3.0610    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    3.5869    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    6.3998    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    6.4913    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    5.5724    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    6.7579   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    5.7885   -3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    5.7469   -2.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    5.0783   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590    4.7389    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295    2.9945   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776    1.5744   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874    1.2955    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    2.7031    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.7329    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    0.8843    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    1.8664    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    1.3859    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -1.1591   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.5207   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881   -1.2845    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1680   -2.9598    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -1.7206    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -3.9690   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -2.9754   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -6.2322   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -6.2196   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3576   -5.2482    3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -5.3067    3.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -3.7047    3.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0035   -5.9464   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641   -5.5717    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₆₉NO₁₂

Average Molecular Weight

755.987

Monoisotopic Molecular Weight

755.481976666

IUPAC Name

5-ethyl-9-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-11-({3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl}oxy)-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione

Traditional Name

5-ethyl-11-({3-hydroxy-4-[isopropyl(methyl)amino]-6-methyloxan-2-yl}oxy)-9-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C(C)C)C2(C)CC(C)=C(O2)C(C)C(=O)C1(C)OC

InChI Identifier

InChI=1S/C40H69NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3

InChI Key

BELMMAAWNYFCGF-UHFFFAOYSA-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
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Dihydrofuran
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Dialkyl ether
Ether
Organic nitrogen compound
Amine
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Aldehyde
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 (HMDB: HMDB0254757)

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	4.2	ALOGPS
logP	4.9	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	151.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	197.85 m³·mol⁻¹	ChemAxon
Polarizability	83.98 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	273.762	30932474
DeepCCS	[M-H]-	271.78	30932474
DeepCCS	[M-2H]-	305.25	30932474
DeepCCS	[M+Na]+	279.502	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mitemcinal	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C(C)C)C2(C)CC(C)=C(O2)C(C)C(=O)C1(C)OC	3990.7	Standard polar	33892256
Mitemcinal	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C(C)C)C2(C)CC(C)=C(O2)C(C)C(=O)C1(C)OC	3883.7	Standard non polar	33892256
Mitemcinal	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C(C)C)C2(C)CC(C)=C(O2)C(C)C(=O)C1(C)OC	4240.1	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 - Mitemcinal GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitemcinal GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitemcinal GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitemcinal GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitemcinal GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitemcinal GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitemcinal GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitemcinal GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mitemcinal GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - Mitemcinal 10V, Negative-QTOF	splash10-0udi-0010010900-5d7e18e6b99cdd97a3d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitemcinal 20V, Negative-QTOF	splash10-0ufs-0910010400-b4deda2a5a2016c518b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitemcinal 40V, Negative-QTOF	splash10-004i-3900000300-64a388ff7d23d5260e28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitemcinal 10V, Positive-QTOF	splash10-0a4i-0000000900-3d85df5ffa4bcd5cc7c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitemcinal 20V, Positive-QTOF	splash10-05di-5900011800-72ef81f35a309eca0aa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mitemcinal 40V, Positive-QTOF	splash10-052u-4900000000-2091a2b8f553f4c3c882	2021-10-12	Wishart Lab	View Spectrum

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

19214692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mitemcinal

METLIN ID

Not Available

PubChem Compound

20584683

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 Mitemcinal (HMDB0254757)

MOL for HMDB0254757 (Mitemcinal)

3D MOL for HMDB0254757 (Mitemcinal)

3D SDF for HMDB0254757 (Mitemcinal)

3D-SDF for HMDB0254757 (Mitemcinal)

PDB for HMDB0254757 (Mitemcinal)

3D PDB for HMDB0254757 (Mitemcinal)

SMILES for HMDB0254757 (Mitemcinal)

INCHI for HMDB0254757 (Mitemcinal)

Structure for HMDB0254757 (Mitemcinal)

3D Structure for HMDB0254757 (Mitemcinal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra