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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:41 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029485

Secondary Accession Numbers

HMDB29485

Metabolite Identification

Common Name

(+)-Isoxanthochymol

Description

(+)-Isoxanthochymol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring (+)-Isoxanthochymol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241208112D          

 44 47  0  0  0  0            999 V2000
   -0.5476    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -1.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -1.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    1.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    1.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    1.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    3.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    1.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  2  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0029485
     RDKit          3D
(+)-Isoxanthochymol
 94 97  0  0  0  0  0  0  0  0999 V2000
   -6.8032   -2.8807    1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -2.9866    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181   -3.4549   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -2.6903    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -2.7887    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.6040    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.9234    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -0.8205    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.9641   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -1.4404   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -2.2151   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -1.5271   -2.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -1.4074   -3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702   -1.9580   -2.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.6632   -4.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -0.3735    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.8345   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -0.9492    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    0.0265    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -0.0018    2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    0.4043    3.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    1.3578    4.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    2.1289    4.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    1.7057    5.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    1.4008    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    2.3743    1.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    1.5654    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    2.8379   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    3.7683   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    3.2404   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    2.3822   -2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    2.8719   -2.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    4.2270   -3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    4.6869   -3.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    5.1176   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    6.4911   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    4.6223   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    0.5171    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    0.7131    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -0.3251    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.1564    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -0.3228   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -0.8965    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -1.6325    2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6369   -3.3872    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470   -3.3729    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1287   -1.8163    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502   -3.8385   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364   -4.3567   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -2.6936   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493   -2.3723    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -3.1375   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -3.6409    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -1.5905    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -2.1842   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.8302    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.6439   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    0.0158   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -2.2263    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -3.0774   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -2.7111   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -1.0779   -3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -2.8693   -2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266   -2.2982   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -1.2269   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -1.4148   -5.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.3806   -5.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.1921   -4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.1711   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    1.7232   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    0.6738   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -0.1341    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -1.8834    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -1.0765   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7934    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -1.0136    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -0.0999    3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    3.0145    3.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    2.5227    5.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601    1.5008    4.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    1.9751    6.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    0.8376    5.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    2.5798    5.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    1.3381   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234    2.1943   -3.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    5.6669   -3.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    7.1736   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    5.3086   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -0.1270    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    1.2424    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.2934    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.7058   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -0.4599   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -0.9992   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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  2  3
 13 14  1  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 27 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 19 43  1  0
 43 44  2  0
 40  6  1  0
 38  8  1  0
 43  8  1  0
 37 30  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 17 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 18 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 23 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 24 83  1  0
 31 84  1  0
 32 85  1  0
 34 86  1  0
 36 87  1  0
 37 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
M  END


  Mrv0541 02241208112D          

 44 47  0  0  0  0            999 V2000
   -0.5476    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -1.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -1.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    1.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -1.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -0.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211    1.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    1.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    3.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    1.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  2  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029485

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC(O)=C(O)C=C4)=C2OC1(C)C)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3

> <INCHI_KEY>
KXTNVBQRLRYVCO-UHFFFAOYSA-N

> <FORMULA>
C38H50O6

> <MOLECULAR_WEIGHT>
602.8

> <EXACT_MASS>
602.360739332

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
68.63834884639358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]tridec-6-ene-8,13-dione

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
8.726592744333335

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.79456557326453

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.470857360572388

> <JCHEM_PKA_STRONGEST_BASIC>
-4.887991364871745

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
179.05550000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]tridec-6-ene-8,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029485
     RDKit          3D
(+)-Isoxanthochymol
 94 97  0  0  0  0  0  0  0  0999 V2000
   -6.8032   -2.8807    1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -2.9866    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181   -3.4549   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -2.6903    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -2.7887    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.6040    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.9234    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -0.8205    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.9641   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -1.4404   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -2.2151   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -1.5271   -2.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -1.4074   -3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702   -1.9580   -2.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.6632   -4.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -0.3735    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.8345   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -0.9492    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    0.0265    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -0.0018    2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    0.4043    3.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    1.3578    4.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    2.1289    4.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    1.7057    5.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    1.4008    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    2.3743    1.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    1.5654    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    2.8379   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    3.7683   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    3.2404   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    2.3822   -2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    2.8719   -2.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    4.2270   -3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    4.6869   -3.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    5.1176   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    6.4911   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    4.6223   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    0.5171    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    0.7131    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -0.3251    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.1564    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -0.3228   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -0.8965    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -1.6325    2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6369   -3.3872    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470   -3.3729    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1287   -1.8163    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502   -3.8385   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364   -4.3567   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -2.6936   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2561   -3.1375   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -3.6409    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -1.5905    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -2.1842   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.8302    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.6439   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    0.0158   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -2.2263    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -3.0774   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -2.7111   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -1.0779   -3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -2.8693   -2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266   -2.2982   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -1.2269   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -1.4148   -5.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.3806   -5.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.1921   -4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.1711   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    1.7232   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    0.6738   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -0.1341    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -1.8834    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -1.0765   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7934    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -1.0136    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -0.0999    3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    3.0145    3.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    2.5227    5.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601    1.5008    4.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    1.9751    6.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    0.8376    5.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    2.5798    5.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    1.3381   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234    2.1943   -3.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    5.6669   -3.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    7.1736   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    5.3086   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -0.1270    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    1.2424    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.2934    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.7058   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -0.4599   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -0.9992   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  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
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 12 13  2  3
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 20 21  1  0
 21 22  2  3
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 19 25  1  0
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 41 90  1  0
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 42 92  1  0
 42 93  1  0
 42 94  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.022   1.281   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.022  -0.258   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.309  -1.027   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.638  -0.258   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.638   1.281   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.309   2.048   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.309  -2.564   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.638  -3.331   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.964  -2.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.964  -1.027   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.356  -1.027   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.354   2.051   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.690  -0.258   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.356  -2.566   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.690   1.281   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.024   2.051   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.358   1.281   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.358  -0.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.024  -1.027   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.693   2.051   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.024   3.590   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.362   3.331   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.690   1.025   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.690   2.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.592   4.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.131   4.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.309   3.588   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.025   4.357   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.025   5.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.359   6.666   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.309   6.666   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.025   3.334   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.972   2.051   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.025   4.873   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.359   5.643   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.359   7.182   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.693   4.873   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.868  -4.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.408  -4.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.299  -3.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.299  -4.873   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.632  -5.643   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.632  -7.182   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.967  -4.873   0.000  0.00  0.00           C+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10   23                                             
CONECT    5    4    6   33                                                  
CONECT    6    1    5   22   27                                             
CONECT    7    3    8                                                       
CONECT    8    7    9   38   39                                             
CONECT    9    8   10   40                                                  
CONECT   10    4    9                                                       
CONECT   11    2   13   14                                                  
CONECT   12    1                                                            
CONECT   13   11   15   19                                                  
CONECT   14   11                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   13   18                                                       
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22    6   24   25   26                                             
CONECT   23    4   24                                                       
CONECT   24   22   23   32                                                  
CONECT   25   22                                                            
CONECT   26   22                                                            
CONECT   27    6   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24   34                                                       
CONECT   33    5                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0029485
HETATM    1  C1  UNL     1      -6.803  -2.881   1.560  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.515  -2.987   0.831  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.518  -3.455  -0.569  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.394  -2.690   1.453  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.118  -2.789   0.740  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.216  -1.604   0.826  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.972  -1.923   0.029  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.030  -0.821   0.052  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.920  -0.964  -1.155  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.269  -1.440  -0.702  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.003  -2.215  -1.746  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.272  -1.527  -2.987  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.430  -1.407  -3.526  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.670  -1.958  -2.959  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.570  -0.663  -4.816  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.974  -0.374   0.025  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.324   0.835  -0.793  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.298  -0.949   0.557  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.085   0.027   1.225  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.860  -0.002   2.524  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.997   0.404   3.659  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.327   1.358   4.504  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.593   2.129   4.422  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.390   1.706   5.622  1.00  0.00           C  
HETATM   25  C25 UNL     1       1.514   1.401   1.027  1.00  0.00           C  
HETATM   26  O1  UNL     1       2.086   2.374   1.571  1.00  0.00           O  
HETATM   27  C26 UNL     1       0.289   1.565   0.191  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.032   2.838  -0.412  1.00  0.00           C  
HETATM   29  O2  UNL     1       0.872   3.768  -0.021  1.00  0.00           O  
HETATM   30  C28 UNL     1      -0.973   3.240  -1.352  1.00  0.00           C  
HETATM   31  C29 UNL     1      -1.723   2.382  -2.090  1.00  0.00           C  
HETATM   32  C30 UNL     1      -2.716   2.872  -2.908  1.00  0.00           C  
HETATM   33  C31 UNL     1      -2.977   4.227  -3.008  1.00  0.00           C  
HETATM   34  O3  UNL     1      -3.973   4.687  -3.832  1.00  0.00           O  
HETATM   35  C32 UNL     1      -2.228   5.118  -2.272  1.00  0.00           C  
HETATM   36  O4  UNL     1      -2.479   6.491  -2.363  1.00  0.00           O  
HETATM   37  C33 UNL     1      -1.236   4.622  -1.453  1.00  0.00           C  
HETATM   38  C34 UNL     1      -0.559   0.517   0.156  1.00  0.00           C  
HETATM   39  O5  UNL     1      -1.899   0.713   0.222  1.00  0.00           O  
HETATM   40  C35 UNL     1      -2.852  -0.325   0.467  1.00  0.00           C  
HETATM   41  C36 UNL     1      -3.626   0.156   1.703  1.00  0.00           C  
HETATM   42  C37 UNL     1      -3.809  -0.323  -0.666  1.00  0.00           C  
HETATM   43  C38 UNL     1       0.919  -0.897   1.294  1.00  0.00           C  
HETATM   44  O6  UNL     1       0.677  -1.632   2.209  1.00  0.00           O  
HETATM   45  H1  UNL     1      -7.637  -3.387   1.018  1.00  0.00           H  
HETATM   46  H2  UNL     1      -6.747  -3.373   2.563  1.00  0.00           H  
HETATM   47  H3  UNL     1      -7.129  -1.816   1.677  1.00  0.00           H  
HETATM   48  H4  UNL     1      -6.550  -3.838  -0.840  1.00  0.00           H  
HETATM   49  H5  UNL     1      -4.836  -4.357  -0.620  1.00  0.00           H  
HETATM   50  H6  UNL     1      -5.220  -2.694  -1.302  1.00  0.00           H  
HETATM   51  H7  UNL     1      -4.449  -2.372   2.506  1.00  0.00           H  
HETATM   52  H8  UNL     1      -3.256  -3.138  -0.307  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.555  -3.641   1.231  1.00  0.00           H  
HETATM   54  H10 UNL     1      -1.847  -1.590   1.907  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.280  -2.184  -1.002  1.00  0.00           H  
HETATM   56  H12 UNL     1      -0.518  -2.830   0.474  1.00  0.00           H  
HETATM   57  H13 UNL     1       0.495  -1.644  -1.921  1.00  0.00           H  
HETATM   58  H14 UNL     1       1.060   0.016  -1.659  1.00  0.00           H  
HETATM   59  H15 UNL     1       2.032  -2.226   0.090  1.00  0.00           H  
HETATM   60  H16 UNL     1       2.311  -3.077  -2.004  1.00  0.00           H  
HETATM   61  H17 UNL     1       3.850  -2.711  -1.244  1.00  0.00           H  
HETATM   62  H18 UNL     1       2.402  -1.078  -3.495  1.00  0.00           H  
HETATM   63  H19 UNL     1       5.482  -2.869  -2.363  1.00  0.00           H  
HETATM   64  H20 UNL     1       6.327  -2.298  -3.812  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.228  -1.227  -2.335  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.969  -1.415  -5.557  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.574  -0.381  -5.202  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.266   0.192  -4.736  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.380   1.171  -0.590  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.700   1.723  -0.583  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.271   0.674  -1.881  1.00  0.00           H  
HETATM   72  H28 UNL     1       4.781  -0.134   1.126  1.00  0.00           H  
HETATM   73  H29 UNL     1       4.157  -1.883   1.104  1.00  0.00           H  
HETATM   74  H30 UNL     1       4.953  -1.076  -0.344  1.00  0.00           H  
HETATM   75  H31 UNL     1       3.636   0.793   2.445  1.00  0.00           H  
HETATM   76  H32 UNL     1       3.279  -1.014   2.688  1.00  0.00           H  
HETATM   77  H33 UNL     1       1.042  -0.100   3.815  1.00  0.00           H  
HETATM   78  H34 UNL     1       3.525   3.015   3.767  1.00  0.00           H  
HETATM   79  H35 UNL     1       3.854   2.523   5.450  1.00  0.00           H  
HETATM   80  H36 UNL     1       4.460   1.501   4.123  1.00  0.00           H  
HETATM   81  H37 UNL     1       2.006   1.975   6.493  1.00  0.00           H  
HETATM   82  H38 UNL     1       0.726   0.838   5.812  1.00  0.00           H  
HETATM   83  H39 UNL     1       0.775   2.580   5.346  1.00  0.00           H  
HETATM   84  H40 UNL     1      -1.548   1.338  -2.104  1.00  0.00           H  
HETATM   85  H41 UNL     1      -3.323   2.194  -3.501  1.00  0.00           H  
HETATM   86  H42 UNL     1      -4.173   5.667  -3.914  1.00  0.00           H  
HETATM   87  H43 UNL     1      -1.960   7.174  -1.847  1.00  0.00           H  
HETATM   88  H44 UNL     1      -0.649   5.309  -0.875  1.00  0.00           H  
HETATM   89  H45 UNL     1      -4.680  -0.127   1.659  1.00  0.00           H  
HETATM   90  H46 UNL     1      -3.564   1.242   1.830  1.00  0.00           H  
HETATM   91  H47 UNL     1      -3.194  -0.293   2.633  1.00  0.00           H  
HETATM   92  H48 UNL     1      -3.825   0.706  -1.119  1.00  0.00           H  
HETATM   93  H49 UNL     1      -4.879  -0.460  -0.342  1.00  0.00           H  
HETATM   94  H50 UNL     1      -3.533  -0.999  -1.496  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4    4
CONECT    3   48   49   50
CONECT    4    5   51
CONECT    5    6   52   53
CONECT    6    7   40   54
CONECT    7    8   55   56
CONECT    8    9   38   43
CONECT    9   10   57   58
CONECT   10   11   16   59
CONECT   11   12   60   61
CONECT   12   13   13   62
CONECT   13   14   15
CONECT   14   63   64   65
CONECT   15   66   67   68
CONECT   16   17   18   19
CONECT   17   69   70   71
CONECT   18   72   73   74
CONECT   19   20   25   43
CONECT   20   21   75   76
CONECT   21   22   22   77
CONECT   22   23   24
CONECT   23   78   79   80
CONECT   24   81   82   83
CONECT   25   26   26   27
CONECT   27   28   38   38
CONECT   28   29   29   30
CONECT   30   31   31   37
CONECT   31   32   84
CONECT   32   33   33   85
CONECT   33   34   35
CONECT   34   86
CONECT   35   36   37   37
CONECT   36   87
CONECT   37   88
CONECT   38   39
CONECT   39   40
CONECT   40   41   42
CONECT   41   89   90   91
CONECT   42   92   93   94
CONECT   43   44   44
END

HMDB0029485
     RDKit          3D
(+)-Isoxanthochymol
 94 97  0  0  0  0  0  0  0  0999 V2000
   -6.8032   -2.8807    1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151   -2.9866    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181   -3.4549   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943   -2.6903    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -2.7887    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -1.6040    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.9234    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -0.8205    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.9641   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -1.4404   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -2.2151   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -1.5271   -2.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -1.4074   -3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702   -1.9580   -2.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.6632   -4.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -0.3735    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.8345   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -0.9492    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    0.0265    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -0.0018    2.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    0.4043    3.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    1.3578    4.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    2.1289    4.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    1.7057    5.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    1.4008    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    2.3743    1.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    1.5654    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    2.8379   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    3.7683   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    3.2404   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    2.3822   -2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    2.8719   -2.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    4.2270   -3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    4.6869   -3.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    5.1176   -2.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    6.4911   -2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    4.6223   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    0.5171    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    0.7131    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -0.3251    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.1564    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -0.3228   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -0.8965    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -1.6325    2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6369   -3.3872    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470   -3.3729    2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1287   -1.8163    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502   -3.8385   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364   -4.3567   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -2.6936   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493   -2.3723    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -3.1375   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -3.6409    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -1.5905    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -2.1842   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.8302    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.6439   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    0.0158   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324   -2.2263    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -3.0774   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -2.7111   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -1.0779   -3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -2.8693   -2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266   -2.2982   -3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   -1.2269   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -1.4148   -5.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.3806   -5.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.1921   -4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.1711   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    1.7232   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    0.6738   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -0.1341    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -1.8834    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533   -1.0765   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7934    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -1.0136    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -0.0999    3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    3.0145    3.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    2.5227    5.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601    1.5008    4.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061    1.9751    6.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    0.8376    5.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    2.5798    5.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    1.3381   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234    2.1943   -3.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    5.6669   -3.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596    7.1736   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    5.3086   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -0.1270    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    1.2424    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.2934    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    0.7058   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -0.4599   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334   -0.9992   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
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 42 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isoxanthochymol	HMDB

Chemical Formula

C₃₈H₅₀O₆

Average Molecular Weight

602.8

Monoisotopic Molecular Weight

602.360739332

IUPAC Name

7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]tridec-6-ene-8,13-dione

Traditional Name

7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]tridec-6-ene-8,13-dione

CAS Registry Number

52617-33-1

SMILES

CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC(O)=C(O)C=C4)=C2OC1(C)C)C3=O

InChI Identifier

InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3

InChI Key

KXTNVBQRLRYVCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzoyl
Catechol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Vinylogous ester
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Fruit

Tropical fruit

Mundu (FooDB: FOOD00897)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	242 - 244 °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	0.00067 g/L	ALOGPS
logP	6.55	ALOGPS
logP	8.73	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	179.06 m³·mol⁻¹	ChemAxon
Polarizability	68.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	243.041	31661259
DarkChem	[M-H]-	233.55	31661259
DeepCCS	[M-2H]-	280.849	30932474
DeepCCS	[M+Na]+	255.071	30932474
AllCCS	[M+H]+	243.1	32859911
AllCCS	[M+H-H2O]+	241.9	32859911
AllCCS	[M+NH4]+	244.3	32859911
AllCCS	[M+Na]+	244.6	32859911
AllCCS	[M-H]-	252.8	32859911
AllCCS	[M+Na-2H]-	255.7	32859911
AllCCS	[M+HCOO]-	259.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-Isoxanthochymol	CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC(O)=C(O)C=C4)=C2OC1(C)C)C3=O	5267.5	Standard polar	33892256
(+)-Isoxanthochymol	CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC(O)=C(O)C=C4)=C2OC1(C)C)C3=O	3963.8	Standard non polar	33892256
(+)-Isoxanthochymol	CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC(O)=C(O)C=C4)=C2OC1(C)C)C3=O	4301.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-Isoxanthochymol,1TMS,isomer #1	CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC=C(O)C(O[Si](C)(C)C)=C4)=C2OC1(C)C)C3=O	4419.2	Semi standard non polar	33892256
(+)-Isoxanthochymol,1TMS,isomer #2	CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC=C(O[Si](C)(C)C)C(O)=C4)=C2OC1(C)C)C3=O	4411.4	Semi standard non polar	33892256
(+)-Isoxanthochymol,2TMS,isomer #1	CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=C2OC1(C)C)C3=O	4399.3	Semi standard non polar	33892256
(+)-Isoxanthochymol,1TBDMS,isomer #1	CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=C2OC1(C)C)C3=O	4632.0	Semi standard non polar	33892256
(+)-Isoxanthochymol,1TBDMS,isomer #2	CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=C2OC1(C)C)C3=O	4629.5	Semi standard non polar	33892256
(+)-Isoxanthochymol,2TBDMS,isomer #1	CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=C2OC1(C)C)C3=O	4761.1	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 - (+)-Isoxanthochymol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3400090000-041c944441e80dba10d4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Isoxanthochymol GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-3100009000-eb51e85b5cdba6fe9d8a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Isoxanthochymol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Isoxanthochymol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Isoxanthochymol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Isoxanthochymol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Isoxanthochymol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Isoxanthochymol GC-MS ("(+)-Isoxanthochymol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - (+)-Isoxanthochymol 10V, Positive-QTOF	splash10-0w2i-0100293000-ff15e48e801b0b741d1f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 20V, Positive-QTOF	splash10-001a-3200390000-c8bc9317f944186de910	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 40V, Positive-QTOF	splash10-00lr-9100220000-4f1639a2f33086f13451	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 10V, Positive-QTOF	splash10-0w2i-0100293000-ff15e48e801b0b741d1f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 20V, Positive-QTOF	splash10-001a-3200390000-c8bc9317f944186de910	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 40V, Positive-QTOF	splash10-00lr-9100220000-4f1639a2f33086f13451	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 10V, Negative-QTOF	splash10-0udi-0000229000-1303791131d2163144f6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 20V, Negative-QTOF	splash10-014r-0502932000-7c4128f22e4969b1014c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 40V, Negative-QTOF	splash10-0ir9-1905440000-97c32fdcd0e9d7de5127	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 10V, Negative-QTOF	splash10-0udi-0000229000-1303791131d2163144f6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 20V, Negative-QTOF	splash10-014r-0502932000-7c4128f22e4969b1014c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 40V, Negative-QTOF	splash10-0ir9-1905440000-97c32fdcd0e9d7de5127	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 10V, Negative-QTOF	splash10-0udi-0000009000-15c9a51e4345ebcb2695	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 20V, Negative-QTOF	splash10-0udi-0000039000-4f067a191aae7bf814b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 40V, Negative-QTOF	splash10-00ds-4501290000-0ecbb5cb41417867eecf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 10V, Positive-QTOF	splash10-0udi-0000259000-82216cbed33cf1cf2f37	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 20V, Positive-QTOF	splash10-03di-3100290000-940150a93f95daf3fff6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Isoxanthochymol 40V, Positive-QTOF	splash10-000g-9000130000-941c4645cf5cb22b52c1	2021-09-24	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

FDB000617

KNApSAcK ID

C00031902

Chemspider ID

26503906

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14282765

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 (+)-Isoxanthochymol (HMDB0029485)

MOL for HMDB0029485 ((+)-Isoxanthochymol)

3D MOL for HMDB0029485 ((+)-Isoxanthochymol)

3D SDF for HMDB0029485 ((+)-Isoxanthochymol)

3D-SDF for HMDB0029485 ((+)-Isoxanthochymol)

PDB for HMDB0029485 ((+)-Isoxanthochymol)

3D PDB for HMDB0029485 ((+)-Isoxanthochymol)

SMILES for HMDB0029485 ((+)-Isoxanthochymol)

INCHI for HMDB0029485 ((+)-Isoxanthochymol)

Structure for HMDB0029485 ((+)-Isoxanthochymol)

3D Structure for HMDB0029485 ((+)-Isoxanthochymol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra