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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:11:34 UTC

Update Date

2021-09-26 23:08:58 UTC

HMDB ID

HMDB0254749

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mirificin

Description

Puerarin apioside belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Puerarin apioside is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Mirificin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mirificin 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


  Mrv1533004191516012D          

 39 43  0  0  0  0            999 V2000
   -2.4476   -7.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -6.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -7.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -5.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1876   -6.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
  7 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0254749
     RDKit          3D
Mirificin
 67 71  0  0  0  0  0  0  0  0999 V2000
    5.0577    2.7718    0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    1.6392    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    0.5330    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    0.6259    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    1.6128    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    1.7499    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334    0.8372    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8085    0.9141    0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4705   -0.2866    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -0.6749    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -0.7184    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    0.3536   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.2184   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -1.1270   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4606    2.7160   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    1.5712   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 37 66  1  0
 38 67  1  0
M  END


  Mrv1533004191516012D          

 39 43  0  0  0  0            999 V2000
   -2.4476   -7.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -6.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 30  1  0  0  0  0
 24 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
  7 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254749

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1(O)COC(OCC2OC(C(O)C(O)C2O)C2=C(O)C=CC3=C2OC=C(C3=O)C2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2

> <INCHI_KEY>
ZBXWGKPUSLRPHX-UHFFFAOYSA-N

> <FORMULA>
C26H28O13

> <MOLECULAR_WEIGHT>
548.497

> <EXACT_MASS>
548.152990962

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.17558838665878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-1.3033822536666677

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.963283420168645

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.02987505867344

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163388814

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
129.4905

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254749
     RDKit          3D
Mirificin
 67 71  0  0  0  0  0  0  0  0999 V2000
    5.0577    2.7718    0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    1.6392    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    0.5330    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    0.6259    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    1.6128    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    1.7499    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334    0.8372    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8085    0.9141    0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8398   -0.1855    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -0.2866    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -0.6749    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -0.7184    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    0.3536   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.2184   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -1.1270   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.1186    0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -1.1950    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783   -0.9023    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -0.6729    0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303   -0.3190    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    1.1649    1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443    1.3907    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0485    0.6370    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848    0.3953    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2079    1.4744   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    1.7705   -1.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069   -0.5890    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9321   -1.6795    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -2.5911   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -3.5318    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -3.0171   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -3.7452   -2.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -1.6755   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613   -0.9711   -2.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.3492   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    1.3024   -1.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    2.5924   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    2.7160   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    1.5712   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819    2.3419    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1713    2.5303    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3362    1.4518    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407   -0.9051   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364   -1.0723   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.5646    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -1.8142   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -0.4690   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -0.0741    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -1.8368    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -0.4514    2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978    2.4365    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481    0.8643    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4743    0.9387    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9444    1.0467   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6503    2.4640   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974    2.5339   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   -0.7564   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5698   -2.0223    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541   -2.5237   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -4.3588    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -3.5041   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -4.5241   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -1.9944   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -0.6222   -3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    2.1549   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    3.4488   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    3.6626   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39  2  1  0
 10  4  1  0
 39 13  1  0
 33 15  1  0
 27 20  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      -4.569 -14.020   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.408 -12.488   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.001 -11.862   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.525 -13.326   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.771 -10.528   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.741  -9.384   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.495 -11.542   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.350 -12.572   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   38                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17                                                            
CONECT   19   12   20   30                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   19   24                                                  
CONECT   31   27   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38    7    3   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0254749
HETATM    1  O1  UNL     1       5.058   2.772   0.137  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.474   1.639   0.150  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.201   0.533   0.515  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.647   0.626   0.695  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.287   1.613   1.403  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.669   1.750   1.474  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.433   0.837   0.791  1.00  0.00           C  
HETATM    8  O2  UNL     1      10.808   0.914   0.809  1.00  0.00           O  
HETATM    9  C7  UNL     1       8.840  -0.186   0.060  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.470  -0.287   0.014  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.488  -0.675   0.515  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.231  -0.718   0.182  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.546   0.354  -0.176  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.180   0.218  -0.568  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.613  -1.127  -0.358  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.359  -1.119   0.714  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.620  -1.195   0.200  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.678  -0.902   1.241  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.842  -0.673   0.489  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.930  -0.319   1.201  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.870   1.165   1.076  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.144   1.391   1.664  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.048   0.637   0.680  1.00  0.00           C  
HETATM   24  O7  UNL     1      -8.285   0.395   1.214  1.00  0.00           O  
HETATM   25  C18 UNL     1      -7.208   1.474  -0.581  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.970   1.771  -1.148  1.00  0.00           O  
HETATM   27  C19 UNL     1      -6.207  -0.589   0.481  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.932  -1.679   0.987  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.902  -2.591  -0.352  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.151  -3.532   0.628  1.00  0.00           O  
HETATM   31  C21 UNL     1      -0.691  -3.017  -1.179  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.994  -3.745  -2.289  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.032  -1.676  -1.571  1.00  0.00           C  
HETATM   34  O12 UNL     1      -0.861  -0.971  -2.357  1.00  0.00           O  
HETATM   35  C23 UNL     1       0.532   1.349  -0.963  1.00  0.00           C  
HETATM   36  O13 UNL     1      -0.783   1.302  -1.360  1.00  0.00           O  
HETATM   37  C24 UNL     1       1.175   2.592  -0.978  1.00  0.00           C  
HETATM   38  C25 UNL     1       2.461   2.716  -0.605  1.00  0.00           C  
HETATM   39  C26 UNL     1       3.157   1.571  -0.197  1.00  0.00           C  
HETATM   40  H1  UNL     1       6.682   2.342   1.944  1.00  0.00           H  
HETATM   41  H2  UNL     1       9.171   2.530   2.019  1.00  0.00           H  
HETATM   42  H3  UNL     1      11.336   1.452   0.114  1.00  0.00           H  
HETATM   43  H4  UNL     1       9.441  -0.905  -0.480  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.936  -1.072  -0.535  1.00  0.00           H  
HETATM   45  H6  UNL     1       5.012  -1.565   0.799  1.00  0.00           H  
HETATM   46  H7  UNL     1       1.382  -1.814  -0.015  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.814  -0.469  -0.572  1.00  0.00           H  
HETATM   48  H9  UNL     1      -2.425  -0.074   1.886  1.00  0.00           H  
HETATM   49  H10 UNL     1      -2.879  -1.837   1.790  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.870  -0.451   2.272  1.00  0.00           H  
HETATM   51  H12 UNL     1      -6.398   2.436   1.767  1.00  0.00           H  
HETATM   52  H13 UNL     1      -6.148   0.864   2.619  1.00  0.00           H  
HETATM   53  H14 UNL     1      -8.474   0.939   2.024  1.00  0.00           H  
HETATM   54  H15 UNL     1      -7.944   1.047  -1.271  1.00  0.00           H  
HETATM   55  H16 UNL     1      -7.650   2.464  -0.261  1.00  0.00           H  
HETATM   56  H17 UNL     1      -5.597   2.534  -0.657  1.00  0.00           H  
HETATM   57  H18 UNL     1      -5.971  -0.756  -0.599  1.00  0.00           H  
HETATM   58  H19 UNL     1      -7.570  -2.022   0.290  1.00  0.00           H  
HETATM   59  H20 UNL     1      -2.754  -2.524  -1.023  1.00  0.00           H  
HETATM   60  H21 UNL     1      -1.632  -4.359   0.395  1.00  0.00           H  
HETATM   61  H22 UNL     1       0.001  -3.504  -0.445  1.00  0.00           H  
HETATM   62  H23 UNL     1      -0.422  -4.524  -2.454  1.00  0.00           H  
HETATM   63  H24 UNL     1       0.885  -1.994  -2.230  1.00  0.00           H  
HETATM   64  H25 UNL     1      -0.438  -0.622  -3.204  1.00  0.00           H  
HETATM   65  H26 UNL     1      -1.252   2.155  -1.632  1.00  0.00           H  
HETATM   66  H27 UNL     1       0.605   3.449  -1.287  1.00  0.00           H  
HETATM   67  H28 UNL     1       3.027   3.663  -0.596  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   39
CONECT    3    4   11   11
CONECT    4    5    5   10
CONECT    5    6   40
CONECT    6    7    7   41
CONECT    7    8    9
CONECT    8   42
CONECT    9   10   10   43
CONECT   10   44
CONECT   11   12   45
CONECT   12   13
CONECT   13   14   14   39
CONECT   14   15   35
CONECT   15   16   33   46
CONECT   16   17
CONECT   17   18   29   47
CONECT   18   19   48   49
CONECT   19   20
CONECT   20   21   27   50
CONECT   21   22
CONECT   22   23   51   52
CONECT   23   24   25   27
CONECT   24   53
CONECT   25   26   54   55
CONECT   26   56
CONECT   27   28   57
CONECT   28   58
CONECT   29   30   31   59
CONECT   30   60
CONECT   31   32   33   61
CONECT   32   62
CONECT   33   34   63
CONECT   34   64
CONECT   35   36   37   37
CONECT   36   65
CONECT   37   38   66
CONECT   38   39   39   67
END

HMDB0254749
     RDKit          3D
Mirificin
 67 71  0  0  0  0  0  0  0  0999 V2000
    5.0577    2.7718    0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    1.6392    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    0.5330    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    0.6259    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    1.6128    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    1.7499    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334    0.8372    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8085    0.9141    0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8398   -0.1855    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -0.2866    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -0.6749    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -0.7184    0.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    0.3536   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.2184   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -1.1270   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -1.1186    0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201   -1.1950    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783   -0.9023    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -0.6729    0.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303   -0.3190    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    1.1649    1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443    1.3907    1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0485    0.6370    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2848    0.3953    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2079    1.4744   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    1.7705   -1.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2069   -0.5890    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9321   -1.6795    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -2.5911   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -3.5318    0.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -3.0171   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -3.7452   -2.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -1.6755   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613   -0.9711   -2.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.3492   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    1.3024   -1.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    2.5924   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    2.7160   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    1.5712   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819    2.3419    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1713    2.5303    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3362    1.4518    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407   -0.9051   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9364   -1.0723   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.5646    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -1.8142   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -0.4690   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -0.0741    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -1.8368    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -0.4514    2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978    2.4365    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481    0.8643    2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4743    0.9387    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9444    1.0467   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6503    2.4640   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5974    2.5339   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   -0.7564   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5698   -2.0223    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541   -2.5237   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -4.3588    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -3.5041   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -4.5241   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -1.9944   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -0.6222   -3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516    2.1549   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    3.4488   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    3.6626   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  3 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 14 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 39  2  1  0
 10  4  1  0
 39 13  1  0
 33 15  1  0
 27 20  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₃

Average Molecular Weight

548.497

Monoisotopic Molecular Weight

548.152990962

IUPAC Name

8-[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

8-[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

OCC1(O)COC(OCC2OC(C(O)C(O)C2O)C2=C(O)C=CC3=C2OC=C(C3=O)C2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2

InChI Key

ZBXWGKPUSLRPHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
12-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Acetal
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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)

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	-0.18	ALOGPS
logP	-1.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.03	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.49 m³·mol⁻¹	ChemAxon
Polarizability	53.18 Å³	ChemAxon
Number of Rings	5	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]+	212.993	30932474
DeepCCS	[M-H]-	210.597	30932474
DeepCCS	[M-2H]-	243.481	30932474
DeepCCS	[M+Na]+	218.905	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mirificin	OCC1(O)COC(OCC2OC(C(O)C(O)C2O)C2=C(O)C=CC3=C2OC=C(C3=O)C2=CC=C(O)C=C2)C1O	4817.0	Standard polar	33892256
Mirificin	OCC1(O)COC(OCC2OC(C(O)C(O)C2O)C2=C(O)C=CC3=C2OC=C(C3=O)C2=CC=C(O)C=C2)C1O	4337.2	Standard non polar	33892256
Mirificin	OCC1(O)COC(OCC2OC(C(O)C(O)C2O)C2=C(O)C=CC3=C2OC=C(C3=O)C2=CC=C(O)C=C2)C1O	5210.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mirificin,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1C1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4807.7	Semi standard non polar	33892256
Mirificin,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1C1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4586.7	Standard non polar	33892256
Mirificin,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1C1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6375.7	Standard polar	33892256
Mirificin,4TMS,isomer #45	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1C1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4677.1	Semi standard non polar	33892256
Mirificin,4TMS,isomer #45	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1C1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4563.3	Standard non polar	33892256
Mirificin,4TMS,isomer #45	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1C1OC(COC2OCC(CO)(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	6047.4	Standard polar	33892256
Mirificin,4TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=COC3=C(C4OC(COC5OCC(O)(CO)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C3C2=O)C=C1	4685.7	Semi standard non polar	33892256
Mirificin,4TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=COC3=C(C4OC(COC5OCC(O)(CO)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C3C2=O)C=C1	4565.8	Standard non polar	33892256
Mirificin,4TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=COC3=C(C4OC(COC5OCC(O)(CO)C5O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC=C3C2=O)C=C1	6028.2	Standard polar	33892256
Mirificin,4TMS,isomer #61	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1C1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4717.2	Semi standard non polar	33892256
Mirificin,4TMS,isomer #61	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1C1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4483.3	Standard non polar	33892256
Mirificin,4TMS,isomer #61	C[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1C1OC(COC2OCC(O)(CO)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5881.7	Standard polar	33892256
Mirificin,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1C1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5363.1	Semi standard non polar	33892256
Mirificin,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1C1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5198.1	Standard non polar	33892256
Mirificin,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1C1OC(COC2OCC(O)(CO)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	6304.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mirificin GC-MS (TMS_2_17) - 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 - Mirificin 10V, Positive-QTOF	splash10-0002-0101390000-b2ba8e00c911b6fbb784	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirificin 20V, Positive-QTOF	splash10-05mk-0954810000-94d920715df8e4f58c4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirificin 40V, Positive-QTOF	splash10-014j-2920100000-291c7617d8fa0f82ee96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirificin 10V, Negative-QTOF	splash10-0002-0000190000-61e359f9e7c26af02877	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirificin 20V, Negative-QTOF	splash10-0002-0319200000-363d373128b95efee21a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mirificin 40V, Negative-QTOF	splash10-0ue9-2695000000-637bbe4ddc312bf8bd7c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

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

14504258

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 Mirificin (HMDB0254749)

MOL for HMDB0254749 (Mirificin)

3D MOL for HMDB0254749 (Mirificin)

3D SDF for HMDB0254749 (Mirificin)

3D-SDF for HMDB0254749 (Mirificin)

PDB for HMDB0254749 (Mirificin)

3D PDB for HMDB0254749 (Mirificin)

SMILES for HMDB0254749 (Mirificin)

INCHI for HMDB0254749 (Mirificin)

Structure for HMDB0254749 (Mirificin)

3D Structure for HMDB0254749 (Mirificin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra