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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:25 UTC

Update Date

2022-03-07 02:52:51 UTC

HMDB ID

HMDB0031170

Secondary Accession Numbers

HMDB31170

Metabolite Identification

Common Name

Muconin

Description

Muconin belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Muconin.

Structure

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


  Mrv0541 05061305472D          

 44 46  0  0  0  0            999 V2000
    0.9298   11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2236   17.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442   10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166   11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455   11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1478   13.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682   13.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600   10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8122   13.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3038   14.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745   11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917   12.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6495    9.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1243   14.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6562   12.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890   10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9850   10.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8290    9.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041    9.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111    9.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4228   16.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2803   15.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5091   17.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6159   16.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4598   15.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357   12.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5034   11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5001   11.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179   10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3441   10.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5236   10.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2034   17.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9749   16.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3508   12.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5034   11.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3829   17.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7554   17.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6796   11.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9716   11.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
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 23 18  1  0  0  0  0
 25 24  1  0  0  0  0
 28  2  1  0  0  0  0
 28 26  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  1  0  0  0  0
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 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 33 31  1  0  0  0  0
 34 24  1  0  0  0  0
 34 32  1  0  0  0  0
 35 23  1  0  0  0  0
 36 25  1  0  0  0  0
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 37 29  1  0  0  0  0
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 40 32  1  0  0  0  0
 41 37  2  0  0  0  0
 42 28  1  0  0  0  0
 42 37  1  0  0  0  0
 43 33  1  0  0  0  0
 43 35  1  0  0  0  0
 44 34  1  0  0  0  0
 44 36  1  0  0  0  0
M  END

HMDB0031170
     RDKit          3D
Muconin
110112  0  0  0  0  0  0  0  0999 V2000
   11.1061    3.5776    1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.7045    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7466    1.9594    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6613    1.0426    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540    0.0056    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -0.8769    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9469   -0.0985    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587   -1.1107   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -0.4184   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -1.3294   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -2.4437   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -3.3773   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -2.8118   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3438    1.5456   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8770   -1.2678    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2796   -1.1942    1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7021   -2.2641   -0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3305    4.6616    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39110  1  0
M  END


  Mrv0541 05061305472D          

 44 46  0  0  0  0            999 V2000
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    5.2166   11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6455   11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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 10  9  1  0  0  0  0
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 13 10  1  0  0  0  0
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 28  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031170

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C1CCCC(O1)C(O)CCCCCCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-13-16-21-32(40)34-24-25-36(44-34)35-23-18-22-33(43-35)31(39)20-17-14-11-12-15-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3

> <INCHI_KEY>
AQGAHXFRKSQXSN-UHFFFAOYSA-N

> <FORMULA>
C37H66O7

> <MOLECULAR_WEIGHT>
622.9157

> <EXACT_MASS>
622.480854466

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
78.35160300771004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,10-dihydroxy-10-{6-[5-(1-hydroxytridecyl)oxolan-2-yl]oxan-2-yl}decyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.682191933333334

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.37996344880472

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.851738429289984

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174243

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
176.39659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,10-dihydroxy-10-{6-[5-(1-hydroxytridecyl)oxolan-2-yl]oxan-2-yl}decyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031170
     RDKit          3D
Muconin
110112  0  0  0  0  0  0  0  0999 V2000
   11.1061    3.5776    1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.7045    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7466    1.9594    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6613    1.0426    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540    0.0056    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -0.8769    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2091   -3.3773   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -2.8118   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8812    1.5819   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1768    2.5527    1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0000   -1.6705    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3305    4.6616    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7512    3.5640    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825    2.0146    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1601    3.3812    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5788    1.2823    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0386    2.6384   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1334   -0.6385    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8676   -1.6763    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2231    0.6165   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5457    0.4065    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165   -1.8839    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355   -1.6277   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    0.4058   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2233   -2.2121   -3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -3.2390    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -1.2526    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.3529   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -1.0144    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    0.4146    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -2.0299    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -1.1393   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4867    2.0887   -2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    3.3276   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    2.5019    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    1.4638   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3588   -1.2345    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3392   -2.6662    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8689   -2.0469   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5427   -3.1241    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9625   -1.2472    2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0551   -1.3435    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2908    0.6663    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9552    0.8161    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1342    1.4434   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5561    0.5869   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1417    3.0300   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1693    2.6305   -3.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3206    3.1595   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 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
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 23 43  1  0
 18 44  1  0
 44 15  1  0
 43 19  1  0
 41 36  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
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 23 85  1  0
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 26 88  1  0
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 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 37106  1  0
 38107  1  0
 39108  1  0
 39109  1  0
 39110  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.736  20.730   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.617  33.038   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.069  19.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.403  20.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.737  19.960   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.070  20.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.404  19.960   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.738  20.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.071  19.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.405  20.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.143  25.713   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.674  25.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.739  19.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.516  24.306   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.300  27.281   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.072  20.730   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.985  24.145   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.479  18.517   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.832  27.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.358  22.738   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.406  19.960   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.105  19.924   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.947  18.356   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.234  18.428   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.741  18.108   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.123  30.736   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.990  29.009   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.284  32.268   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.616  30.416   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.458  28.848   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.827  22.577   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.740  20.730   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.200  21.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.073  19.960   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.042  19.602   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.511  19.441   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.846  31.750   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      33.553  30.094   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      24.921  23.823   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.740  22.270   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      34.315  31.911   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      36.877  32.894   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      23.669  21.009   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      20.480  20.586   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   28                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13                                                       
CONECT   11   12   14                                                       
CONECT   12   11   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   19                                                       
CONECT   16   13   21                                                       
CONECT   17   14   20                                                       
CONECT   18   22   23                                                       
CONECT   19   15   30                                                       
CONECT   20   17   31                                                       
CONECT   21   16   32                                                       
CONECT   22   18   33                                                       
CONECT   23   18   35                                                       
CONECT   24   25   34                                                       
CONECT   25   24   36                                                       
CONECT   26   28   29                                                       
CONECT   27   29   30                                                       
CONECT   28    2   26   42                                                  
CONECT   29   26   27   37                                                  
CONECT   30   19   27   38                                                  
CONECT   31   20   33   39                                                  
CONECT   32   21   34   40                                                  
CONECT   33   22   31   43                                                  
CONECT   34   24   32   44                                                  
CONECT   35   23   36   43                                                  
CONECT   36   25   35   44                                                  
CONECT   37   29   41   42                                                  
CONECT   38   30                                                            
CONECT   39   31                                                            
CONECT   40   32                                                            
CONECT   41   37                                                            
CONECT   42   28   37                                                       
CONECT   43   33   35                                                       
CONECT   44   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

COMPND    HMDB0031170
HETATM    1  C1  UNL     1      11.106   3.578   1.769  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.310   2.704   1.999  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.747   1.959   0.766  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.661   1.043   0.236  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.254   0.006   1.221  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.189  -0.877   0.641  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.947  -0.099   0.282  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.959  -1.111  -0.284  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.689  -0.418  -0.653  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.641  -1.329  -1.246  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.233  -2.444  -0.319  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.209  -3.377  -0.885  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.899  -2.812  -1.269  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.985  -1.828  -2.222  1.00  0.00           O  
HETATM   15  C14 UNL     1       1.958  -2.431  -0.180  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.261  -1.137   0.512  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.867  -0.688   0.934  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.026  -1.390  -0.013  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.925  -0.486  -0.827  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.254   0.207  -1.954  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.344   1.546  -1.634  1.00  0.00           C  
HETATM   22  C21 UNL     1      -0.595   2.344  -0.800  1.00  0.00           C  
HETATM   23  C22 UNL     1      -1.881   1.582  -0.530  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.785   2.353   0.368  1.00  0.00           C  
HETATM   25  O2  UNL     1      -2.177   2.553   1.629  1.00  0.00           O  
HETATM   26  C24 UNL     1      -4.146   1.803   0.576  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.243   0.447   1.172  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.731   0.091   1.299  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.877  -1.268   1.892  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.316  -1.656   2.040  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.000  -1.670   0.716  1.00  0.00           C  
HETATM   32  C30 UNL     1      -9.456  -2.083   0.817  1.00  0.00           C  
HETATM   33  C31 UNL     1     -10.280  -1.194   1.689  1.00  0.00           C  
HETATM   34  O3  UNL     1     -11.580  -1.693   1.681  1.00  0.00           O  
HETATM   35  C32 UNL     1     -10.302   0.241   1.283  1.00  0.00           C  
HETATM   36  C33 UNL     1     -10.828   0.506  -0.063  1.00  0.00           C  
HETATM   37  C34 UNL     1     -10.163   1.077  -1.038  1.00  0.00           C  
HETATM   38  C35 UNL     1     -11.035   1.161  -2.215  1.00  0.00           C  
HETATM   39  C36 UNL     1     -11.180   2.597  -2.689  1.00  0.00           C  
HETATM   40  O4  UNL     1     -12.275   0.595  -1.877  1.00  0.00           O  
HETATM   41  C37 UNL     1     -12.154   0.191  -0.552  1.00  0.00           C  
HETATM   42  O5  UNL     1     -13.125  -0.364   0.050  1.00  0.00           O  
HETATM   43  O6  UNL     1      -1.597   0.350   0.063  1.00  0.00           O  
HETATM   44  O7  UNL     1       0.702  -2.264  -0.777  1.00  0.00           O  
HETATM   45  H1  UNL     1      11.331   4.662   1.984  1.00  0.00           H  
HETATM   46  H2  UNL     1      10.328   3.283   2.502  1.00  0.00           H  
HETATM   47  H3  UNL     1      10.751   3.564   0.718  1.00  0.00           H  
HETATM   48  H4  UNL     1      12.182   2.015   2.857  1.00  0.00           H  
HETATM   49  H5  UNL     1      13.160   3.381   2.275  1.00  0.00           H  
HETATM   50  H6  UNL     1      13.579   1.282   1.089  1.00  0.00           H  
HETATM   51  H7  UNL     1      13.039   2.638  -0.035  1.00  0.00           H  
HETATM   52  H8  UNL     1      10.866   1.682  -0.161  1.00  0.00           H  
HETATM   53  H9  UNL     1      12.112   0.506  -0.642  1.00  0.00           H  
HETATM   54  H10 UNL     1      10.870   0.419   2.175  1.00  0.00           H  
HETATM   55  H11 UNL     1      12.133  -0.639   1.428  1.00  0.00           H  
HETATM   56  H12 UNL     1      10.569  -1.351  -0.300  1.00  0.00           H  
HETATM   57  H13 UNL     1       9.868  -1.676   1.356  1.00  0.00           H  
HETATM   58  H14 UNL     1       9.223   0.616  -0.529  1.00  0.00           H  
HETATM   59  H15 UNL     1       8.546   0.407   1.171  1.00  0.00           H  
HETATM   60  H16 UNL     1       7.716  -1.884   0.493  1.00  0.00           H  
HETATM   61  H17 UNL     1       8.435  -1.628  -1.119  1.00  0.00           H  
HETATM   62  H18 UNL     1       6.835   0.406  -1.383  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.267   0.050   0.266  1.00  0.00           H  
HETATM   64  H20 UNL     1       5.980  -1.722  -2.210  1.00  0.00           H  
HETATM   65  H21 UNL     1       4.768  -0.645  -1.462  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.911  -1.973   0.628  1.00  0.00           H  
HETATM   67  H23 UNL     1       6.152  -3.042  -0.005  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.115  -4.279  -0.216  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.643  -3.835  -1.834  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.307  -3.652  -1.837  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.223  -2.212  -3.120  1.00  0.00           H  
HETATM   72  H28 UNL     1       1.951  -3.239   0.595  1.00  0.00           H  
HETATM   73  H29 UNL     1       2.867  -1.253   1.445  1.00  0.00           H  
HETATM   74  H30 UNL     1       2.653  -0.353  -0.161  1.00  0.00           H  
HETATM   75  H31 UNL     1       0.711  -1.014   1.991  1.00  0.00           H  
HETATM   76  H32 UNL     1       0.813   0.415   0.930  1.00  0.00           H  
HETATM   77  H33 UNL     1      -0.724  -2.030   0.618  1.00  0.00           H  
HETATM   78  H34 UNL     1      -1.746  -1.139  -1.265  1.00  0.00           H  
HETATM   79  H35 UNL     1      -1.000   0.294  -2.803  1.00  0.00           H  
HETATM   80  H36 UNL     1       0.569  -0.400  -2.403  1.00  0.00           H  
HETATM   81  H37 UNL     1       1.336   1.400  -1.154  1.00  0.00           H  
HETATM   82  H38 UNL     1       0.487   2.089  -2.605  1.00  0.00           H  
HETATM   83  H39 UNL     1      -0.781   3.328  -1.235  1.00  0.00           H  
HETATM   84  H40 UNL     1      -0.081   2.502   0.196  1.00  0.00           H  
HETATM   85  H41 UNL     1      -2.375   1.464  -1.519  1.00  0.00           H  
HETATM   86  H42 UNL     1      -2.883   3.392  -0.040  1.00  0.00           H  
HETATM   87  H43 UNL     1      -2.132   1.713   2.148  1.00  0.00           H  
HETATM   88  H44 UNL     1      -4.707   2.566   1.195  1.00  0.00           H  
HETATM   89  H45 UNL     1      -4.683   1.844  -0.416  1.00  0.00           H  
HETATM   90  H46 UNL     1      -3.693  -0.334   0.657  1.00  0.00           H  
HETATM   91  H47 UNL     1      -3.861   0.505   2.219  1.00  0.00           H  
HETATM   92  H48 UNL     1      -6.223   0.824   1.980  1.00  0.00           H  
HETATM   93  H49 UNL     1      -6.141   0.229   0.295  1.00  0.00           H  
HETATM   94  H50 UNL     1      -5.392  -2.018   1.229  1.00  0.00           H  
HETATM   95  H51 UNL     1      -5.359  -1.235   2.893  1.00  0.00           H  
HETATM   96  H52 UNL     1      -7.339  -2.666   2.542  1.00  0.00           H  
HETATM   97  H53 UNL     1      -7.790  -0.968   2.771  1.00  0.00           H  
HETATM   98  H54 UNL     1      -7.912  -0.695   0.233  1.00  0.00           H  
HETATM   99  H55 UNL     1      -7.507  -2.473   0.104  1.00  0.00           H  
HETATM  100  H56 UNL     1      -9.869  -2.047  -0.202  1.00  0.00           H  
HETATM  101  H57 UNL     1      -9.543  -3.124   1.189  1.00  0.00           H  
HETATM  102  H58 UNL     1      -9.963  -1.247   2.767  1.00  0.00           H  
HETATM  103  H59 UNL     1     -12.055  -1.343   2.469  1.00  0.00           H  
HETATM  104  H60 UNL     1      -9.291   0.666   1.442  1.00  0.00           H  
HETATM  105  H61 UNL     1     -10.955   0.816   2.003  1.00  0.00           H  
HETATM  106  H62 UNL     1      -9.134   1.443  -1.021  1.00  0.00           H  
HETATM  107  H63 UNL     1     -10.556   0.587  -3.037  1.00  0.00           H  
HETATM  108  H64 UNL     1     -12.142   3.030  -2.354  1.00  0.00           H  
HETATM  109  H65 UNL     1     -11.169   2.631  -3.785  1.00  0.00           H  
HETATM  110  H66 UNL     1     -10.321   3.160  -2.307  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   15   70
CONECT   14   71
CONECT   15   16   44   72
CONECT   16   17   73   74
CONECT   17   18   75   76
CONECT   18   19   44   77
CONECT   19   20   43   78
CONECT   20   21   79   80
CONECT   21   22   81   82
CONECT   22   23   83   84
CONECT   23   24   43   85
CONECT   24   25   26   86
CONECT   25   87
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34   35  102
CONECT   34  103
CONECT   35   36  104  105
CONECT   36   37   37   41
CONECT   37   38  106
CONECT   38   39   40  107
CONECT   39  108  109  110
CONECT   40   41
CONECT   41   42   42
END

HMDB0031170
     RDKit          3D
Muconin
110112  0  0  0  0  0  0  0  0999 V2000
   11.1061    3.5776    1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.7045    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7466    1.9594    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6613    1.0426    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540    0.0056    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -0.8769    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9469   -0.0985    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587   -1.1107   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -0.4184   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -1.3294   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   -2.4437   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -3.3773   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -2.8118   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -1.8280   -2.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -2.4309   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -1.1373    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -0.6882    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -1.3901   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -0.4861   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    0.2065   -1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    1.5456   -1.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    2.3438   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    1.5819   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    2.3528    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    2.5527    1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461    1.8031    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435    0.4469    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313    0.0911    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8770   -1.2678    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3158   -1.6560    2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -1.6705    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4558   -2.0829    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2796   -1.1942    1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5803   -1.6927    1.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3024    0.2411    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8278    0.5062   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1634    1.0771   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0345    1.1607   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1799    2.5970   -2.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2745    0.5946   -1.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1542    0.1908   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1249   -0.3640    0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    0.3495    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -2.2641   -0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3305    4.6616    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3282    3.2834    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7512    3.5640    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825    2.0146    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1601    3.3812    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5788    1.2823    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0386    2.6384   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8657    1.6816   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1115    0.5057   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8699    0.4194    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1334   -0.6385    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5687   -1.3507   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8676   -1.6763    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2231    0.6165   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5457    0.4065    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165   -1.8839    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355   -1.6277   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    0.4058   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    0.0505    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800   -1.7219   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -0.6454   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110   -1.9726    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1517   -3.0424   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -4.2794   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433   -3.8353   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070   -3.6517   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -2.2121   -3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -3.2390    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -1.2526    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.3529   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -1.0144    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    0.4146    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -2.0299    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -1.1393   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    0.2936   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.4001   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    1.4002   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    2.0887   -2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    3.3276   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    2.5019    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    1.4638   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    3.3919   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    1.7130    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    2.5657    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826    1.8438   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -0.3340    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    0.5046    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2226    0.8235    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1413    0.2290    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3920   -2.0184    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588   -1.2345    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3392   -2.6662    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7904   -0.9679    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9118   -0.6955    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5066   -2.4732    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8689   -2.0469   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5427   -3.1241    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9625   -1.2472    2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0551   -1.3435    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2908    0.6663    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9552    0.8161    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1342    1.4434   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5561    0.5869   -3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1417    3.0300   -2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1693    2.6305   -3.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3206    3.1595   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 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
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 23 43  1  0
 18 44  1  0
 44 15  1  0
 43 19  1  0
 41 36  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 19 78  1  0
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  0
 24 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 37106  1  0
 38107  1  0
 39108  1  0
 39109  1  0
 39110  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Muconin	MeSH

Chemical Formula

C₃₇H₆₆O₇

Average Molecular Weight

622.9157

Monoisotopic Molecular Weight

622.480854466

IUPAC Name

3-(2,10-dihydroxy-10-{6-[5-(1-hydroxytridecyl)oxolan-2-yl]oxan-2-yl}decyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(2,10-dihydroxy-10-{6-[5-(1-hydroxytridecyl)oxolan-2-yl]oxan-2-yl}decyl)-5-methyl-5H-furan-2-one

CAS Registry Number

183195-98-4

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C1CCCC(O1)C(O)CCCCCCCC(O)CC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-13-16-21-32(40)34-24-25-36(44-34)35-23-18-22-33(43-35)31(39)20-17-14-11-12-15-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3

InChI Key

AQGAHXFRKSQXSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	75 - 77 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7.2e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00054 g/L	ALOGPS
logP	7	ALOGPS
logP	8.68	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	176.4 m³·mol⁻¹	ChemAxon
Polarizability	78.35 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	252.247	31661259
DarkChem	[M-H]-	247.728	31661259
DeepCCS	[M+H]+	261.67	30932474
DeepCCS	[M-H]-	259.312	30932474
DeepCCS	[M-2H]-	292.196	30932474
DeepCCS	[M+Na]+	267.763	30932474
AllCCS	[M+H]+	274.3	32859911
AllCCS	[M+H-H2O]+	273.3	32859911
AllCCS	[M+NH4]+	275.3	32859911
AllCCS	[M+Na]+	275.5	32859911
AllCCS	[M-H]-	241.1	32859911
AllCCS	[M+Na-2H]-	245.8	32859911
AllCCS	[M+HCOO]-	251.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Muconin	CCCCCCCCCCCCC(O)C1CCC(O1)C1CCCC(O1)C(O)CCCCCCCC(O)CC1=CC(C)OC1=O	4592.9	Standard polar	33892256
Muconin	CCCCCCCCCCCCC(O)C1CCC(O1)C1CCCC(O1)C(O)CCCCCCCC(O)CC1=CC(C)OC1=O	4292.9	Standard non polar	33892256
Muconin	CCCCCCCCCCCCC(O)C1CCC(O1)C1CCCC(O1)C(O)CCCCCCCC(O)CC1=CC(C)OC1=O	4666.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Muconin,1TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCCC(C(O)CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	4811.8	Semi standard non polar	33892256
Muconin,1TMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C2CCCC(C(CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4778.2	Semi standard non polar	33892256
Muconin,1TMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C2CCCC(C(O)CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4792.5	Semi standard non polar	33892256
Muconin,2TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCCC(C(CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4716.8	Semi standard non polar	33892256
Muconin,2TMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCCC(C(O)CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O2)O1	4714.5	Semi standard non polar	33892256
Muconin,2TMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C2CCCC(C(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4678.4	Semi standard non polar	33892256
Muconin,3TMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C)C1CCC(C2CCCC(C(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C)O[Si](C)(C)C)O2)O1	4604.9	Semi standard non polar	33892256
Muconin,1TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCCC(C(O)CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1	5016.7	Semi standard non polar	33892256
Muconin,1TBDMS,isomer #2	CCCCCCCCCCCCC(O)C1CCC(C2CCCC(C(CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	4986.9	Semi standard non polar	33892256
Muconin,1TBDMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C2CCCC(C(O)CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5011.9	Semi standard non polar	33892256
Muconin,2TBDMS,isomer #1	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCCC(C(CCCCCCCC(O)CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5141.3	Semi standard non polar	33892256
Muconin,2TBDMS,isomer #2	CCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C1CCC(C2CCCC(C(O)CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1	5160.8	Semi standard non polar	33892256
Muconin,2TBDMS,isomer #3	CCCCCCCCCCCCC(O)C1CCC(C2CCCC(C(CCCCCCCC(CC3=CC(C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1	5122.1	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 - Muconin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-1449612000-b11cb2981023f69907d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-5037924000-ae6be39dd60c978a5811	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Muconin GC-MS ("Muconin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - Muconin 10V, Positive-QTOF	splash10-0ab9-0111039000-fdaab93ab398d9a6c551	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muconin 20V, Positive-QTOF	splash10-0ckl-2924151000-df2efc63e008f86bfe16	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muconin 40V, Positive-QTOF	splash10-014i-8925220000-5fac819726c2188c9fea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muconin 10V, Negative-QTOF	splash10-00di-0100039000-8d2edd6230ea6c8197c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muconin 20V, Negative-QTOF	splash10-0f6t-9202134000-171314b9657452086956	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muconin 40V, Negative-QTOF	splash10-03xu-4379010000-10c3825c02c23e9cf490	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muconin 10V, Negative-QTOF	splash10-00di-2000109000-32e6d2ff2b89c7808648	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muconin 20V, Negative-QTOF	splash10-00di-2224449000-a9abb385ed8f2f49d595	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muconin 40V, Negative-QTOF	splash10-0229-9314612000-852224f6b20100075ce2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muconin 10V, Positive-QTOF	splash10-0a4r-2102389000-018f0d3f9a3d1d6e5a57	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muconin 20V, Positive-QTOF	splash10-052r-4100294000-cd05ebbc784c1af6fc07	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Muconin 40V, Positive-QTOF	splash10-052g-9200000000-c0be503273cf1b58496b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB003186

KNApSAcK ID

C00057169

Chemspider ID

35013329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85083740

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1825221

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Muconin (HMDB0031170)

MOL for HMDB0031170 (Muconin)

3D MOL for HMDB0031170 (Muconin)

3D SDF for HMDB0031170 (Muconin)

3D-SDF for HMDB0031170 (Muconin)

PDB for HMDB0031170 (Muconin)

3D PDB for HMDB0031170 (Muconin)

SMILES for HMDB0031170 (Muconin)

INCHI for HMDB0031170 (Muconin)

Structure for HMDB0031170 (Muconin)

3D Structure for HMDB0031170 (Muconin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra