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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:11:54 UTC

Update Date

2022-03-07 02:54:25 UTC

HMDB ID

HMDB0035247

Secondary Accession Numbers

HMDB35247

Metabolite Identification

Common Name

Isomasticadienonic acid

Description

Dulxanthone H belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Dulxanthone H is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Dulxanthone H has been detected, but not quantified in, fruits. This could make dulxanthone H a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061308192D          

 33 36  0  0  0  0            999 V2000
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
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 30 29  1  0  0  0  0
 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
 33 26  1  0  0  0  0
M  END

HMDB0035247
     RDKit          3D
Isomasticadienonic acid
 79 82  0  0  0  0  0  0  0  0999 V2000
    5.0566   -2.3153    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206   -1.1972    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308192D          

 33 36  0  0  0  0            999 V2000
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30  7  1  0  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035247

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+

> <INCHI_KEY>
KDCSSVADTHDYGI-KEBDBYFISA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.91511280090221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
7.461892825666669

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.692856217569947

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.812292391087251

> <JCHEM_PKA_STRONGEST_BASIC>
-7.471290151345313

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
135.43959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035247
     RDKit          3D
Isomasticadienonic acid
 79 82  0  0  0  0  0  0  0  0999 V2000
    5.0566   -2.3153    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206   -1.1972    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    0.0166    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452    0.4308    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    1.5764    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    1.4250   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    1.2130   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    0.3574   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.2683   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4588   -2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    1.0870   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    2.5327   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    0.8208   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -0.4350   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.4490    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -1.1821   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    0.2930    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    0.6336    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -0.6803   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   -0.1473   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -2.1041   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -2.4909    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3820   -1.6689    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -2.2058    1.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3253   -0.2239    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    0.5542    2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423    0.1331   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    0.1332    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    1.5817    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.9579   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -1.4780   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697   -0.5813   -0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6154   -2.7385   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -2.3311    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -2.4183   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385   -3.2752    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    0.7713    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.4485    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    0.7438    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    2.4464    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    1.8940    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    2.4452   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    1.7764   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    0.1716   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    1.7258   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -0.6209   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.7277   -2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    1.0091   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -0.4327   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    1.2099   -2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    3.0109    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    2.7548   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    3.0793   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -1.6657    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -2.4649   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -1.5785   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -1.7269    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.1368    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    0.1610    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.6997    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    0.8186   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    0.1022   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -0.9002   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -2.2435   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -2.8428   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693   -3.5770    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -2.2911    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6926    0.0974    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9719    0.6981    2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909    1.5643    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053    1.2188   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2922   -0.0589    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405   -0.4515   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.2279    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    2.0039    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    2.1336    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    2.4654   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    2.6853    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350   -3.1163   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  2  0
 31 33  1  0
 17  8  1  0
 28 19  1  0
 17 11  1  0
 30 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 33 79  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       6.559   2.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.618   4.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.037   2.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.488   2.510   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.068   1.083   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.433   3.725   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   10                                                       
CONECT    9    8   19                                                       
CONECT   10    8   20                                                       
CONECT   11   12   23                                                       
CONECT   12   11   24                                                       
CONECT   13   17   21                                                       
CONECT   14   18   22                                                       
CONECT   15   16   25                                                       
CONECT   16   15   28                                                       
CONECT   17   13   30                                                       
CONECT   18   14   29                                                       
CONECT   19    1    9   21                                                  
CONECT   20    2   10   26                                                  
CONECT   21   13   19   29                                                  
CONECT   22   14   23   28                                                  
CONECT   23   11   22   30                                                  
CONECT   24   12   27   28                                                  
CONECT   25   15   27   31                                                  
CONECT   26   20   32   33                                                  
CONECT   27    3    4   24   25                                             
CONECT   28    5   16   22   24                                             
CONECT   29    6   18   21   30                                             
CONECT   30    7   17   23   29                                             
CONECT   31   25                                                            
CONECT   32   26                                                            
CONECT   33   26                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0035247
HETATM    1  C1  UNL     1       5.057  -2.315   0.681  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.021  -1.197   0.553  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.792   0.017   0.959  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.545   0.431   1.595  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.803   1.576   0.987  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.286   1.425  -0.396  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.492   1.213  -1.330  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.294   0.357  -0.585  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.841   0.268  -2.059  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.357   0.459  -2.083  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.019   1.087  -0.715  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.320   2.533  -0.829  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.384   0.821  -0.319  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.767  -0.435  -0.138  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.819  -1.449   0.301  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.587  -1.182  -0.017  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.022   0.293   0.117  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.880   0.634   1.538  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.235  -0.680  -0.400  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.648  -0.147  -1.754  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.638  -2.104  -0.314  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.158  -2.491   1.074  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.382  -1.669   1.266  1.00  0.00           C  
HETATM   24  O1  UNL     1      -6.381  -2.206   1.683  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.325  -0.224   0.936  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.787   0.554   2.167  1.00  0.00           C  
HETATM   27  C26 UNL     1      -6.242   0.133  -0.180  1.00  0.00           C  
HETATM   28  C27 UNL     1      -3.894   0.133   0.723  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.594   1.582   0.602  1.00  0.00           C  
HETATM   30  C29 UNL     1      -2.356   1.958  -0.122  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.315  -1.478  -0.073  1.00  0.00           C  
HETATM   32  O2  UNL     1       8.170  -0.581  -0.211  1.00  0.00           O  
HETATM   33  O3  UNL     1       7.615  -2.738  -0.522  1.00  0.00           O  
HETATM   34  H1  UNL     1       4.489  -2.331   1.615  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.371  -2.418  -0.184  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.638  -3.275   0.680  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.581   0.771   0.837  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.867  -0.449   1.773  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.799   0.744   2.668  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.563   2.446   1.009  1.00  0.00           H  
HETATM   41  H8  UNL     1       2.999   1.894   1.688  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.928   2.445  -0.696  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.313   1.776  -2.289  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.723   0.172  -1.506  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.342   1.726  -0.864  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.856  -0.621  -0.430  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.054  -0.728  -2.494  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.382   1.009  -2.675  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.232  -0.433  -2.284  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.127   1.210  -2.883  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.745   3.011   0.057  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.886   2.755  -1.784  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.652   3.079  -1.031  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.885  -1.666   1.404  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.053  -2.465  -0.152  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.886  -1.578  -1.025  1.00  0.00           H  
HETATM   57  H24 UNL     1       1.249  -1.727   0.699  1.00  0.00           H  
HETATM   58  H25 UNL     1       1.592   0.137   2.222  1.00  0.00           H  
HETATM   59  H26 UNL     1      -0.122   0.161   1.861  1.00  0.00           H  
HETATM   60  H27 UNL     1       0.706   1.700   1.789  1.00  0.00           H  
HETATM   61  H28 UNL     1      -4.193   0.819  -1.686  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.699   0.102  -2.314  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.159  -0.900  -2.370  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.554  -2.244  -0.974  1.00  0.00           H  
HETATM   65  H32 UNL     1      -2.922  -2.843  -0.718  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.369  -3.577   1.034  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.394  -2.291   1.855  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.693   0.097   2.617  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.972   0.698   2.887  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.091   1.564   1.814  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.205   1.219  -0.372  1.00  0.00           H  
HETATM   72  H39 UNL     1      -7.292  -0.059   0.192  1.00  0.00           H  
HETATM   73  H40 UNL     1      -6.141  -0.451  -1.094  1.00  0.00           H  
HETATM   74  H41 UNL     1      -3.355  -0.228   1.653  1.00  0.00           H  
HETATM   75  H42 UNL     1      -3.640   2.004   1.652  1.00  0.00           H  
HETATM   76  H43 UNL     1      -4.445   2.134   0.097  1.00  0.00           H  
HETATM   77  H44 UNL     1      -2.557   2.465  -1.077  1.00  0.00           H  
HETATM   78  H45 UNL     1      -1.816   2.685   0.539  1.00  0.00           H  
HETATM   79  H46 UNL     1       8.535  -3.116  -0.624  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   31
CONECT    3    4   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43   44   45
CONECT    8    9   17   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   13   17
CONECT   12   51   52   53
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18
CONECT   18   58   59   60
CONECT   19   20   21   28
CONECT   20   61   62   63
CONECT   21   22   64   65
CONECT   22   23   66   67
CONECT   23   24   24   25
CONECT   25   26   27   28
CONECT   26   68   69   70
CONECT   27   71   72   73
CONECT   28   29   74
CONECT   29   30   75   76
CONECT   30   77   78
CONECT   31   32   32   33
CONECT   33   79
END

HMDB0035247
     RDKit          3D
Isomasticadienonic acid
 79 82  0  0  0  0  0  0  0  0999 V2000
    5.0566   -2.3153    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206   -1.1972    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    0.0166    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452    0.4308    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    1.5764    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    1.4250   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    1.2130   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    0.3574   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.2683   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4588   -2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    1.0870   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    2.5327   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    0.8208   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -0.4350   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.4490    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -1.1821   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    0.2930    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    0.6336    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -0.6803   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   -0.1473   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -2.1041   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -2.4909    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3820   -1.6689    1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -2.2058    1.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3253   -0.2239    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    0.5542    2.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423    0.1331   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    0.1332    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    1.5817    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.9579   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -1.4780   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697   -0.5813   -0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6154   -2.7385   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -2.3311    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -2.4183   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385   -3.2752    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    0.7713    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.4485    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    0.7438    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    2.4464    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    1.8940    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    2.4452   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    1.7764   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    0.1716   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    1.7258   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -0.6209   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.7277   -2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    1.0091   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -0.4327   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    1.2099   -2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    3.0109    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    2.7548   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    3.0793   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -1.6657    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -2.4649   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -1.5785   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -1.7269    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.1368    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    0.1610    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.6997    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    0.8186   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    0.1022   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -0.9002   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -2.2435   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -2.8428   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693   -3.5770    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -2.2911    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6926    0.0974    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9719    0.6981    2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909    1.5643    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053    1.2188   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2922   -0.0589    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405   -0.4515   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -0.2279    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    2.0039    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    2.1336    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    2.4654   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    2.6853    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350   -3.1163   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  2  0
 31 33  1  0
 17  8  1  0
 28 19  1  0
 17 11  1  0
 30 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Oxotirucalla-8,24-dien-26-Oic acid	HMDB
(2E)-2-Methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoate	Generator
Isomasticadienonate	Generator

Chemical Formula

C₃₀H₄₆O₃

Average Molecular Weight

454.6844

Monoisotopic Molecular Weight

454.344695338

IUPAC Name

(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid

Traditional Name

(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid

CAS Registry Number

5956-26-3

SMILES

CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+

InChI Key

KDCSSVADTHDYGI-KEBDBYFISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035247)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035247)

Source

Endogenous

Endogenous (HMDB: HMDB0035247)

Plant

Plant (HMDB: HMDB0035247)

Animal

Animal (HMDB: HMDB0035247)

Exogenous

Food

Food (HMDB: HMDB0035247)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035247)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035247)

Cellular process

Cell signaling (HMDB: HMDB0035247)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035247)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035247)

Nutrient

Nutrient (HMDB: HMDB0035247)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035247)

Emulsifier (HMDB: HMDB0035247)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	166 - 167 °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	0.00079 g/L	ALOGPS
logP	7.4	ALOGPS
logP	7.46	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.81	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.44 m³·mol⁻¹	ChemAxon
Polarizability	54.92 Å³	ChemAxon
Number of Rings	4	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]+	206.301	31661259
DarkChem	[M-H]-	204.405	31661259
DeepCCS	[M-2H]-	245.031	30932474
DeepCCS	[M+Na]+	220.456	30932474
AllCCS	[M+H]+	216.9	32859911
AllCCS	[M+H-H2O]+	215.1	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	217.3	32859911
AllCCS	[M+Na-2H]-	219.5	32859911
AllCCS	[M+HCOO]-	222.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isomasticadienonic acid	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3	4142.2	Standard polar	33892256
Isomasticadienonic acid	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3	3506.3	Standard non polar	33892256
Isomasticadienonic acid	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3	3698.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isomasticadienonic acid,1TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3668.8	Semi standard non polar	33892256
Isomasticadienonic acid,1TMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O	3738.0	Semi standard non polar	33892256
Isomasticadienonic acid,2TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3651.5	Semi standard non polar	33892256
Isomasticadienonic acid,2TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C	3432.6	Standard non polar	33892256
Isomasticadienonic acid,1TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	3894.7	Semi standard non polar	33892256
Isomasticadienonic acid,1TBDMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O	3959.2	Semi standard non polar	33892256
Isomasticadienonic acid,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	4100.0	Semi standard non polar	33892256
Isomasticadienonic acid,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3)C(=O)O[Si](C)(C)C(C)(C)C	3795.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isomasticadienonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002u-0116900000-4a04983dfd459240d333	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomasticadienonic acid GC-MS (1 TMS) - 70eV, Positive	splash10-03di-1123960000-1e8595aad99745d8c016	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isomasticadienonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Isomasticadienonic acid 10V, Positive-QTOF	splash10-0a4i-0002900000-ba6ed8ae1049481e21c7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonic acid 20V, Positive-QTOF	splash10-0a59-1009400000-eba2f62e95a19e497a57	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonic acid 40V, Positive-QTOF	splash10-0pbi-2019300000-9334acbb3cf25bad0391	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonic acid 10V, Negative-QTOF	splash10-0udi-0000900000-c70e0980f810a36676b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonic acid 20V, Negative-QTOF	splash10-0pb9-0001900000-2b68856257652cdfc253	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonic acid 40V, Negative-QTOF	splash10-0006-8009700000-996d34edab89ce5ad12c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonic acid 10V, Positive-QTOF	splash10-0002-9104300000-eb892040a3d8a2c27fa5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonic acid 20V, Positive-QTOF	splash10-0002-9115000000-bf4bd1d412531617f8b3	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonic acid 40V, Positive-QTOF	splash10-0a4l-9246000000-6c04d8ac48661ea96472	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonic acid 10V, Negative-QTOF	splash10-0zfr-0000900000-a490c22d98f6cf34f603	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonic acid 20V, Negative-QTOF	splash10-0a59-0008900000-ada99a7031203a0f8de7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isomasticadienonic acid 40V, Negative-QTOF	splash10-052f-2009400000-4996722b0a6c06822ab4	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB013528

KNApSAcK ID

Not Available

Chemspider ID

8725098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10549707

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

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 Isomasticadienonic acid (HMDB0035247)

MOL for HMDB0035247 (Isomasticadienonic acid)

3D MOL for HMDB0035247 (Isomasticadienonic acid)

3D SDF for HMDB0035247 (Isomasticadienonic acid)

3D-SDF for HMDB0035247 (Isomasticadienonic acid)

PDB for HMDB0035247 (Isomasticadienonic acid)

3D PDB for HMDB0035247 (Isomasticadienonic acid)

SMILES for HMDB0035247 (Isomasticadienonic acid)

INCHI for HMDB0035247 (Isomasticadienonic acid)

Structure for HMDB0035247 (Isomasticadienonic acid)

3D Structure for HMDB0035247 (Isomasticadienonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra