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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:09:10 UTC

Update Date

2022-03-07 02:54:24 UTC

HMDB ID

HMDB0035204

Secondary Accession Numbers

HMDB35204

Metabolite Identification

Common Name

Dukunolide C

Description

Dukunolide C belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Dukunolide C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, dukunolide C has been detected, but not quantified in, fruits. This could make dukunolide C a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061308182D          

 39 45  0  0  0  0            999 V2000
    5.6523   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511   -3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -4.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5277   -1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7640   -1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641   -3.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394   -2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940   -4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593   -5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628   -4.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236   -2.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716   -3.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990   -3.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7768    0.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0951   -4.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 12  1  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  2  0  0  0  0
 15 14  1  0  0  0  0
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 17 13  1  0  0  0  0
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 38 28  1  0  0  0  0
 39 21  1  0  0  0  0
 39 25  1  0  0  0  0
M  END

HMDB0035204
     RDKit          3D
Dukunolide C
 67 73  0  0  0  0  0  0  0  0999 V2000
   -2.0970    5.1427    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5082    2.4654   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    2.2765   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8819    0.1875    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.1698    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.2176    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.8357    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -2.0311    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308182D          

 39 45  0  0  0  0            999 V2000
    5.6523   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25  5  1  0  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27 16  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 12  2  0  0  0  0
 30 20  2  0  0  0  0
 31 21  2  0  0  0  0
 32 22  2  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 36 18  1  0  0  0  0
 37 17  1  0  0  0  0
 37 20  1  0  0  0  0
 38 19  1  0  0  0  0
 38 28  1  0  0  0  0
 39 21  1  0  0  0  0
 39 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035204

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C2=CCCC3(C)C(OC(=O)C(=C23)C2(O)C3(C)OC(=O)C4OC34C(C)(C)C(=O)C12O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28O11/c1-12(29)36-18-14-7-6-9-24(4)15(14)16(20(30)37-17(24)13-8-10-35-11-13)27(34)25(5)28(19(38-28)21(31)39-25)23(2,3)22(32)26(18,27)33/h7-8,10-11,17-19,33-34H,6,9H2,1-5H3

> <INCHI_KEY>
HOJFTRARYIFTJU-UHFFFAOYSA-N

> <FORMULA>
C28H28O11

> <MOLECULAR_WEIGHT>
540.5153

> <EXACT_MASS>
540.163161738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.90170098086353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-5,10,20-trioxo-4,7,19-trioxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0⁶,⁸.0¹⁷,²¹]henicosa-1(21),13-dien-12-yl acetate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.4023111446666663

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.297598341165543

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.74670836811383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.161875254154872

> <JCHEM_POLAR_SURFACE_AREA>
162.1

> <JCHEM_REFRACTIVITY>
127.49419999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-5,10,20-trioxo-4,7,19-trioxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0⁶,⁸.0¹⁷,²¹]henicosa-1(21),13-dien-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035204
     RDKit          3D
Dukunolide C
 67 73  0  0  0  0  0  0  0  0999 V2000
   -2.0970    5.1427    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    3.8101    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    3.5592    2.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    2.9239    0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    1.6796    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    1.5539    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    2.4654   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    2.2765   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    0.8136   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.1875    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.1698    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.2176    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.8357    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -2.0311    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -3.1057    1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -1.9707    1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -1.1294    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -1.7536   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -2.4661   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -2.8241   -2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299   -2.3711   -1.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.7310   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.8131    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -1.3629    1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.6163    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880    0.8723   -1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    0.5686    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    1.4625    1.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.5846   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631   -1.2769    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    0.0310   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -1.4590   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -2.5159   -1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -1.4815   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -1.5028   -2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -1.8838   -4.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -1.0264   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -1.5535   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -3.0321   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    5.2256    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    5.9183    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    5.3568    1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    1.5837    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    3.4288   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    2.6454   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    2.8110   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    0.2534   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    0.7928   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    1.5771    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.9263    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    0.5600    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564   -1.0247    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -2.6945   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462   -3.3988   -3.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -1.2587   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -0.8931    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.6245   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -2.3696    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861   -1.3040    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122   -0.7567    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -0.7860   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    0.7115   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640    0.5606   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.8700   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -3.6408    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -3.3549   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -3.2631   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 25  5  1  0
 34 32  1  0
 12  6  1  0
 22 18  2  0
 38 23  1  0
 17 10  1  0
 38 32  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 24 56  1  0
 26 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 34 64  1  0
 39 65  1  0
 39 66  1  0
 39 67  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      10.551  -1.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.539  -3.129   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.790  -4.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.602  -6.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.753  -7.548   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.185  -3.408   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.759  -2.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.120  -7.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.394  -4.934   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.295  -8.169   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.177  -9.481   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.125  -0.718   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.811  -7.986   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.542  -3.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.751  -5.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.534  -6.239   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.385  -7.403   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.116  -3.187   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.471  -7.193   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.742  -7.765   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.282  -8.502   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.474  -3.548   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.257  -4.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.176  -5.878   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.891  -6.600   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.899  -4.131   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.108  -5.656   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.465  -6.018   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.917   0.808   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.525  -8.708   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.700  -9.928   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.265  -2.022   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.691  -2.605   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.613  -6.933   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.713  -9.595   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.908  -1.661   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.168  -8.347   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.950  -5.744   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.778  -8.136   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6    7    9                                                       
CONECT    7    6   14                                                       
CONECT    8   10   13                                                       
CONECT    9    6   24                                                       
CONECT   10    8   35                                                       
CONECT   11   13   35                                                       
CONECT   12    1   29   36                                                  
CONECT   13    8   11   17                                                  
CONECT   14    7   15   18                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   20   27                                                  
CONECT   17   13   24   37                                                  
CONECT   18   14   26   36                                                  
CONECT   19   21   28   38                                                  
CONECT   20   16   30   37                                                  
CONECT   21   19   31   39                                                  
CONECT   22   23   26   32                                                  
CONECT   23    2    3   22   28                                             
CONECT   24    4    9   15   17                                             
CONECT   25    5   27   28   39                                             
CONECT   26   18   22   27   33                                             
CONECT   27   16   25   26   34                                             
CONECT   28   19   23   25   38                                             
CONECT   29   12                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   10   11                                                       
CONECT   36   12   18                                                       
CONECT   37   17   20                                                       
CONECT   38   19   28                                                       
CONECT   39   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

COMPND    HMDB0035204
HETATM    1  C1  UNL     1      -2.097   5.143   1.272  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.505   3.810   1.608  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.364   3.559   2.839  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.141   2.924   0.610  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.586   1.680   0.991  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.822   1.554   0.463  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.508   2.465  -0.128  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.905   2.277  -0.631  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.316   0.814  -0.654  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.882   0.188   0.649  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.374   1.170   1.733  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.412   0.218   0.665  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.601  -0.836   0.856  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.221  -2.031   1.408  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.578  -3.106   1.653  1.00  0.00           O  
HETATM   16  O4  UNL     1       2.587  -1.971   1.677  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.480  -1.129   0.973  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.034  -1.754  -0.251  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.395  -2.466  -1.237  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.359  -2.824  -2.149  1.00  0.00           C  
HETATM   21  O5  UNL     1       5.530  -2.371  -1.771  1.00  0.00           O  
HETATM   22  C17 UNL     1       5.379  -1.731  -0.651  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.824  -0.813   0.542  1.00  0.00           C  
HETATM   24  O6  UNL     1      -1.470  -1.363   1.656  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.342   0.616   0.299  1.00  0.00           C  
HETATM   26  O7  UNL     1      -1.188   0.872  -1.092  1.00  0.00           O  
HETATM   27  C20 UNL     1      -2.796   0.569   0.520  1.00  0.00           C  
HETATM   28  O8  UNL     1      -3.345   1.463   1.123  1.00  0.00           O  
HETATM   29  C21 UNL     1      -3.572  -0.585  -0.005  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.263  -1.277   1.130  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.679   0.031  -0.877  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.765  -1.459  -0.872  1.00  0.00           C  
HETATM   33  O9  UNL     1      -3.373  -2.516  -1.543  1.00  0.00           O  
HETATM   34  C25 UNL     1      -2.946  -1.481  -2.370  1.00  0.00           C  
HETATM   35  C26 UNL     1      -1.558  -1.503  -2.879  1.00  0.00           C  
HETATM   36  O10 UNL     1      -1.169  -1.884  -4.024  1.00  0.00           O  
HETATM   37  O11 UNL     1      -0.759  -1.026  -1.865  1.00  0.00           O  
HETATM   38  C27 UNL     1      -1.293  -1.554  -0.653  1.00  0.00           C  
HETATM   39  C28 UNL     1      -0.966  -3.032  -0.717  1.00  0.00           C  
HETATM   40  H1  UNL     1      -2.270   5.226   0.194  1.00  0.00           H  
HETATM   41  H2  UNL     1      -1.326   5.918   1.544  1.00  0.00           H  
HETATM   42  H3  UNL     1      -2.989   5.357   1.894  1.00  0.00           H  
HETATM   43  H4  UNL     1      -0.517   1.584   2.084  1.00  0.00           H  
HETATM   44  H5  UNL     1       1.063   3.429  -0.277  1.00  0.00           H  
HETATM   45  H6  UNL     1       3.013   2.645  -1.681  1.00  0.00           H  
HETATM   46  H7  UNL     1       3.644   2.811  -0.003  1.00  0.00           H  
HETATM   47  H8  UNL     1       2.853   0.253  -1.471  1.00  0.00           H  
HETATM   48  H9  UNL     1       4.416   0.793  -0.749  1.00  0.00           H  
HETATM   49  H10 UNL     1       4.352   1.577   1.457  1.00  0.00           H  
HETATM   50  H11 UNL     1       2.630   1.926   1.981  1.00  0.00           H  
HETATM   51  H12 UNL     1       3.525   0.560   2.672  1.00  0.00           H  
HETATM   52  H13 UNL     1       4.356  -1.025   1.683  1.00  0.00           H  
HETATM   53  H14 UNL     1       2.346  -2.694  -1.279  1.00  0.00           H  
HETATM   54  H15 UNL     1       4.246  -3.399  -3.075  1.00  0.00           H  
HETATM   55  H16 UNL     1       6.203  -1.259  -0.128  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.134  -0.893   2.472  1.00  0.00           H  
HETATM   57  H18 UNL     1      -1.778   1.624  -1.363  1.00  0.00           H  
HETATM   58  H19 UNL     1      -3.987  -2.370   1.205  1.00  0.00           H  
HETATM   59  H20 UNL     1      -5.386  -1.304   1.009  1.00  0.00           H  
HETATM   60  H21 UNL     1      -4.112  -0.757   2.109  1.00  0.00           H  
HETATM   61  H22 UNL     1      -5.284  -0.786  -1.325  1.00  0.00           H  
HETATM   62  H23 UNL     1      -4.259   0.711  -1.637  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.364   0.561  -0.175  1.00  0.00           H  
HETATM   64  H25 UNL     1      -3.717  -0.870  -2.846  1.00  0.00           H  
HETATM   65  H26 UNL     1      -1.468  -3.641   0.041  1.00  0.00           H  
HETATM   66  H27 UNL     1      -1.509  -3.355  -1.682  1.00  0.00           H  
HETATM   67  H28 UNL     1       0.071  -3.263  -0.952  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   25   43
CONECT    6    7    7   12
CONECT    7    8   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   12   17
CONECT   11   49   50   51
CONECT   12   13   13
CONECT   13   14   23
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   52
CONECT   18   19   22   22
CONECT   19   20   20   53
CONECT   20   21   54
CONECT   21   22
CONECT   22   55
CONECT   23   24   25   38
CONECT   24   56
CONECT   25   26   27
CONECT   26   57
CONECT   27   28   28   29
CONECT   29   30   31   32
CONECT   30   58   59   60
CONECT   31   61   62   63
CONECT   32   33   34   38
CONECT   33   34
CONECT   34   35   64
CONECT   35   36   36   37
CONECT   37   38
CONECT   38   39
CONECT   39   65   66   67
END

HMDB0035204
     RDKit          3D
Dukunolide C
 67 73  0  0  0  0  0  0  0  0999 V2000
   -2.0970    5.1427    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046    3.8101    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    3.5592    2.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    2.9239    0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    1.6796    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    1.5539    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    2.4654   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    2.2765   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    0.8136   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    0.1875    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.1698    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.2176    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.8357    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -2.0311    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -3.1057    1.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -1.9707    1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -1.1294    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339   -1.7536   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -2.4661   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590   -2.8241   -2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299   -2.3711   -1.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.7310   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.8131    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -1.3629    1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.6163    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880    0.8723   -1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    0.5686    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    1.4625    1.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.5846   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631   -1.2769    1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    0.0310   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -1.4590   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -2.5159   -1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -1.4815   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -1.5028   -2.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -1.8838   -4.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -1.0264   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -1.5535   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -3.0321   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    5.2256    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    5.9183    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    5.3568    1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    1.5837    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    3.4288   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    2.6454   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    2.8110   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    0.2534   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    0.7928   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    1.5771    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    1.9263    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    0.5600    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564   -1.0247    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -2.6945   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462   -3.3988   -3.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -1.2587   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -0.8931    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.6245   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -2.3696    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861   -1.3040    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1122   -0.7567    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -0.7860   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    0.7115   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640    0.5606   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -0.8700   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -3.6408    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -3.3549   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -3.2631   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 25  5  1  0
 34 32  1  0
 12  6  1  0
 22 18  2  0
 38 23  1  0
 17 10  1  0
 38 32  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 17 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 24 56  1  0
 26 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 34 64  1  0
 39 65  1  0
 39 66  1  0
 39 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Dukunolide C	HMDB
18-(Furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-5,10,20-trioxo-4,7,19-trioxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0⁶,⁸.0¹⁷,²¹]henicosa-1(21),13-dien-12-yl acetic acid	Generator

Chemical Formula

C₂₈H₂₈O₁₁

Average Molecular Weight

540.5153

Monoisotopic Molecular Weight

540.163161738

IUPAC Name

18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-5,10,20-trioxo-4,7,19-trioxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0⁶,⁸.0¹⁷,²¹]henicosa-1(21),13-dien-12-yl acetate

Traditional Name

18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-5,10,20-trioxo-4,7,19-trioxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0⁶,⁸.0¹⁷,²¹]henicosa-1(21),13-dien-12-yl acetate

CAS Registry Number

99343-74-5

SMILES

CC(=O)OC1C2=CCCC3(C)C(OC(=O)C(=C23)C2(O)C3(C)OC(=O)C4OC34C(C)(C)C(=O)C12O)C1=COC=C1

InChI Identifier

InChI=1S/C28H28O11/c1-12(29)36-18-14-7-6-9-24(4)15(14)16(20(30)37-17(24)13-8-10-35-11-13)27(34)25(5)28(19(38-28)21(31)39-25)23(2,3)22(32)26(18,27)33/h7-8,10-11,17-19,33-34H,6,9H2,1-5H3

InChI Key

HOJFTRARYIFTJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035204)
Cytoplasm (HMDB: HMDB0035204)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035204)

Source

Exogenous

Food

Food (HMDB: HMDB0035204)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0035204)

Not Available

Nutrient (HMDB: HMDB0035204)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035204)

Emulsifier (HMDB: HMDB0035204)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	217 - 218 °C	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
Water Solubility	0.31 g/L	ALOGPS
logP	2.11	ALOGPS
logP	1.4	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.75	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	162.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	127.49 m³·mol⁻¹	ChemAxon
Polarizability	51.9 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	220.1	31661259
DarkChem	[M-H]-	213.535	31661259
DeepCCS	[M-2H]-	257.167	30932474
DeepCCS	[M+Na]+	232.028	30932474
AllCCS	[M+H]+	217.3	32859911
AllCCS	[M+H-H2O]+	215.7	32859911
AllCCS	[M+NH4]+	218.8	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	225.7	32859911
AllCCS	[M+Na-2H]-	227.0	32859911
AllCCS	[M+HCOO]-	228.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dukunolide C	CC(=O)OC1C2=CCCC3(C)C(OC(=O)C(=C23)C2(O)C3(C)OC(=O)C4OC34C(C)(C)C(=O)C12O)C1=COC=C1	5218.9	Standard polar	33892256
Dukunolide C	CC(=O)OC1C2=CCCC3(C)C(OC(=O)C(=C23)C2(O)C3(C)OC(=O)C4OC34C(C)(C)C(=O)C12O)C1=COC=C1	3338.2	Standard non polar	33892256
Dukunolide C	CC(=O)OC1C2=CCCC3(C)C(OC(=O)C(=C23)C2(O)C3(C)OC(=O)C4OC34C(C)(C)C(=O)C12O)C1=COC=C1	3956.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dukunolide C,1TMS,isomer #1	CC(=O)OC1C2=CCCC3(C)C2=C(C(=O)OC3C2=COC=C2)C2(O[Si](C)(C)C)C1(O)C(=O)C(C)(C)C13OC1C(=O)OC23C	3696.6	Semi standard non polar	33892256
Dukunolide C,1TMS,isomer #2	CC(=O)OC1C2=CCCC3(C)C2=C(C(=O)OC3C2=COC=C2)C2(O)C1(O[Si](C)(C)C)C(=O)C(C)(C)C13OC1C(=O)OC23C	3704.1	Semi standard non polar	33892256
Dukunolide C,2TMS,isomer #1	CC(=O)OC1C2=CCCC3(C)C2=C(C(=O)OC3C2=COC=C2)C2(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(=O)C(C)(C)C13OC1C(=O)OC23C	3684.8	Semi standard non polar	33892256
Dukunolide C,1TBDMS,isomer #1	CC(=O)OC1C2=CCCC3(C)C2=C(C(=O)OC3C2=COC=C2)C2(O[Si](C)(C)C(C)(C)C)C1(O)C(=O)C(C)(C)C13OC1C(=O)OC23C	3946.6	Semi standard non polar	33892256
Dukunolide C,1TBDMS,isomer #2	CC(=O)OC1C2=CCCC3(C)C2=C(C(=O)OC3C2=COC=C2)C2(O)C1(O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C13OC1C(=O)OC23C	3945.3	Semi standard non polar	33892256
Dukunolide C,2TBDMS,isomer #1	CC(=O)OC1C2=CCCC3(C)C2=C(C(=O)OC3C2=COC=C2)C2(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C13OC1C(=O)OC23C	4166.4	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 - Dukunolide C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9848330000-fc79ebd9ac333ac0dde7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dukunolide C GC-MS (2 TMS) - 70eV, Positive	splash10-00ou-9210015000-733eae9eba1cc862e989	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dukunolide C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dukunolide C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dukunolide C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dukunolide C GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dukunolide C GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dukunolide C GC-MS ("Dukunolide C,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Dukunolide C 10V, Positive-QTOF	splash10-0006-1000890000-310191853aa152d4ec1f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dukunolide C 20V, Positive-QTOF	splash10-008d-1000930000-db364a9684978ff38323	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dukunolide C 40V, Positive-QTOF	splash10-001i-3100900000-0da28d7b94d711155a2d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dukunolide C 10V, Negative-QTOF	splash10-000j-3000970000-d770da9538436e451c1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dukunolide C 20V, Negative-QTOF	splash10-05bk-4100940000-a5935a6e78002c77a22d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dukunolide C 40V, Negative-QTOF	splash10-0zfu-9200800000-2990f00c14e9e4daae8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dukunolide C 10V, Negative-QTOF	splash10-000i-0000090000-21fbc747ba79be0f6990	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dukunolide C 20V, Negative-QTOF	splash10-05n0-9000570000-8e0d562d7ea40189fcf4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dukunolide C 40V, Negative-QTOF	splash10-0a4l-9060330000-33f6dcb35481beecc013	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dukunolide C 10V, Positive-QTOF	splash10-0006-0000390000-fe2165b5ccfe21e55586	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dukunolide C 20V, Positive-QTOF	splash10-000x-1001960000-f2d089c428d532622023	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dukunolide C 40V, Positive-QTOF	splash10-0006-2091310000-f29e6065b9e3a64426cb	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB013850

KNApSAcK ID

C00035089

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

73820467

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dukunolide C (HMDB0035204)

MOL for HMDB0035204 (Dukunolide C)

3D MOL for HMDB0035204 (Dukunolide C)

3D SDF for HMDB0035204 (Dukunolide C)

3D-SDF for HMDB0035204 (Dukunolide C)

PDB for HMDB0035204 (Dukunolide C)

3D PDB for HMDB0035204 (Dukunolide C)

SMILES for HMDB0035204 (Dukunolide C)

INCHI for HMDB0035204 (Dukunolide C)

Structure for HMDB0035204 (Dukunolide C)

3D Structure for HMDB0035204 (Dukunolide C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra