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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:41:58 UTC

Update Date

2022-03-07 02:56:29 UTC

HMDB ID

HMDB0040155

Secondary Accession Numbers

HMDB40155

Metabolite Identification

Common Name

Paradisin C

Description

Paradisin C belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Paradisin C has been detected, but not quantified in, citrus. This could make paradisin C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Paradisin C.

Structure

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

Paradisin C
  Mrv1572001071617272D          

 53 59  0  0  0  0            999 V2000
    5.5666   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -3.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -2.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804   -3.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -0.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976    0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -0.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    2.6121    0.0000 O   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 14  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 34 35  2  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 36 40  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
M  END

HMDB0040155
     RDKit          3D
Paradisin C
 99105  0  0  0  0  0  0  0  0999 V2000
    5.4090   -0.5285   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -0.8253   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -0.0003    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.2968    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.5227    1.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    0.8983    2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.2565    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    0.6363    2.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.4241    3.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.8067    3.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -1.7694    4.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -1.8004    4.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -0.8036    3.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -0.1503    3.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    1.0193    1.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382    2.0665    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    2.6981    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    2.3483    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.5608   -0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    2.4353   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    1.7415   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    0.9582    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851    0.3475    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0896    1.2614   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -0.9448    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -1.6270   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850   -0.8138   -0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032   -1.3062   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9019   -1.6217   -2.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1106   -1.5537   -3.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8887   -2.0150   -4.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0670   -2.3369   -4.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1261   -2.1180   -2.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1451   -2.2988   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9207   -1.9776   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9005   -2.1552    0.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7493   -1.8695    1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7622   -2.0826    2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5600   -1.3701    2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4981   -1.1621    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7016   -1.4774   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    3.5315    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    3.9167    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    4.7841   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    3.0815    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -2.1249   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282   -2.1997   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -1.0581   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   -1.1468   -0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769   -1.0470   -2.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7636   -2.2799   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0989   -0.8948   -3.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112    0.0708   -2.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    0.0052   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9557    0.1017    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9186    1.1221    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3204    1.0280   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    2.3292   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -1.5732    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915   -2.2264    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -2.4276   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0896   -1.1967   -3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5376   -2.0855   -5.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8321    4.5051   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    5.2409    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    5.5022   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005   -2.9916   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179   -2.1564    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871   -2.1927   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876   -3.1547   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6800   -0.2773    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206   -2.7502   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4418   -3.0083   -3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7644   -0.4514   -4.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8011    0.2411   -1.2862 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  8 15  1  0
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 50 53  1  0
 14  6  1  0
 45 16  1  0
 18  7  1  0
 41 28  1  0
 14 10  2  0
 33 29  1  0
 41 35  2  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  9 60  1  0
 12 61  1  0
 13 62  1  0
 17 63  1  0
 18 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 30 76  1  0
 31 77  1  0
 34 78  1  0
 39 79  1  0
 40 80  1  0
 43 81  1  0
 43 82  1  0
 43 83  1  0
 44 84  1  0
 44 85  1  0
 44 86  1  0
 46 87  1  0
 46 88  1  0
 47 89  1  0
 47 90  1  0
 48 91  1  0
 49 92  1  0
 51 93  1  0
 51 94  1  0
 51 95  1  0
 52 96  1  0
 52 97  1  0
 52 98  1  0
 53 99  1  0
M  END

Paradisin C
  Mrv1572001071617272D          

 53 59  0  0  0  0            999 V2000
    5.5666   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -3.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -1.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -2.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804   -3.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -0.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976    0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -0.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    2.6121    0.0000 O   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 14  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 34 35  2  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 36 40  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040155

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC1(OC(CC\C(C)=C\COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O11/c1-25(7-10-35(43)40(3,4)45)14-19-49-39-28-13-18-42(51-34(28)24-32-30(39)17-22-47-32)52-36(41(5,6)53-42)11-8-26(2)15-20-48-38-27-9-12-37(44)50-33(27)23-31-29(38)16-21-46-31/h9,12-18,21-24,35-36,43,45H,7-8,10-11,19-20H2,1-6H3/b25-14+,26-15+

> <INCHI_KEY>
XJFYVHQSQCXVIW-LVSXPEEVSA-N

> <FORMULA>
C42H46O11

> <MOLECULAR_WEIGHT>
726.819

> <EXACT_MASS>
726.304012301

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
80.27941008052535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
7.301451257

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.321397485048589

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.842452032303402

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5145273014059124

> <JCHEM_POLAR_SURFACE_AREA>
139.19000000000003

> <JCHEM_REFRACTIVITY>
200.44790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040155
     RDKit          3D
Paradisin C
 99105  0  0  0  0  0  0  0  0999 V2000
    5.4090   -0.5285   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -0.8253   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -0.0003    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.2968    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.5227    1.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    0.8983    2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.2565    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    0.6363    2.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.4241    3.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.8067    3.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -1.7694    4.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -1.8004    4.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -0.8036    3.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -0.1503    3.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    1.0193    1.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382    2.0665    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    2.6981    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    2.3483    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.5608   -0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    2.4353   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    1.7415   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    0.9582    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851    0.3475    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0896    1.2614   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870   -0.9448    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -1.6270   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850   -0.8138   -0.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7032   -1.3062   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9019   -1.6217   -2.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1106   -1.5537   -3.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8887   -2.0150   -4.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0670   -2.3369   -4.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1261   -2.1180   -2.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1451   -2.2988   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9207   -1.9776   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9005   -2.1552    0.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7493   -1.8695    1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7622   -2.0826    2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5600   -1.3701    2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4981   -1.1621    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7016   -1.4774   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    3.5315    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    3.9167    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    4.7841   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    3.0815    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -2.1249   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282   -2.1997   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239   -1.0581   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   -1.1468   -0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769   -1.0470   -2.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7636   -2.2799   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0989   -0.8948   -3.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112    0.0708   -2.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    0.0052   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665   -1.5081   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    0.0504   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -0.3019    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998    1.5817   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.0631    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -0.9512    3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -2.5091    5.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594   -0.5791    3.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    3.5297   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    2.8408    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    2.8539   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    0.9627   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    2.3892   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    1.5048    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    0.1017    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9186    1.1221    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3204    1.0280   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    2.3292   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -1.5732    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915   -2.2264    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -2.4276   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0896   -1.1967   -3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5376   -2.0855   -5.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1088   -2.6896   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4826   -1.1476    3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5468   -0.7760    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    5.0493    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    3.7108    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    3.5760    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    4.5051   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    5.2409    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512    5.5022   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005   -2.9916   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179   -2.1564    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871   -2.1927   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876   -3.1547   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887   -0.0865   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800   -0.2773    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206   -2.7502   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4418   -3.0083   -3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8106   -1.9859   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785   -0.1665   -3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620   -1.8364   -4.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644   -0.4514   -4.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8011    0.2411   -1.2862 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  8 15  1  0
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 53 99  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Paradisin C                                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      10.391  -4.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.391  -3.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.059  -2.568   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.729  -3.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.729  -4.879   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.059  -5.646   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.397  -2.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.067  -3.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.067  -4.879   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.397  -5.646   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.604  -2.863   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.703  -4.109   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.604  -5.348   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.723  -5.646   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.397  -1.028   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.067  -0.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.727  -1.028   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.392  -0.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.057  -1.028   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.392   1.282   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.277  -0.258   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.035  -0.515   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.035   1.025   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.367   1.796   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.697   1.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.697  -0.515   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.367  -1.282   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.879  -2.047   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.372  -2.370   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.597  -1.028   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.623   0.114   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.974  -3.859   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.037  -3.140   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.029   1.796   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.359   1.025   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.359  -0.515   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.029  -1.282   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.822   1.500   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.723   0.255   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.822  -0.984   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.029   3.336   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.697   4.106   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.367   3.336   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.035   4.106   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.690   3.336   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.035   5.646   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.355   4.106   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.021   3.336   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.314   4.106   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.021   1.796   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.649   3.336   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.314   5.646   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.649   4.876   0.000  0.00  0.00           O+0
CONECT    1    2    6   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8   15                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   13                                                  
CONECT   10    5    9                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13    9   12                                                       
CONECT   14    1                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   19   30                                                       
CONECT   22   23   27   28   31                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27   37                                                  
CONECT   27   22   26                                                       
CONECT   28   22   29                                                       
CONECT   29   28   30   32   33                                             
CONECT   30   21   29   31                                                  
CONECT   31   22   30                                                       
CONECT   32   29                                                            
CONECT   33   29                                                            
CONECT   34   25   35   41                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   37   40                                                  
CONECT   37   26   36                                                       
CONECT   38   35   39                                                       
CONECT   39   38   40                                                       
CONECT   40   36   39                                                       
CONECT   41   34   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   47                                                       
CONECT   46   44                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   51   52   53                                             
CONECT   50   48                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
CONECT   53   49                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

COMPND    HMDB0040155
HETATM    1  C1  UNL     1       5.409  -0.529  -1.317  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.258  -0.825  -0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.403  -0.000   0.875  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.719   1.297   0.904  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.850   1.523   1.948  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.722   0.898   2.350  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.468   1.257   1.911  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.292   0.636   2.307  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.405  -0.424   3.216  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.631  -0.807   3.672  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.968  -1.769   4.520  1.00  0.00           O  
HETATM   12  C10 UNL     1       4.266  -1.800   4.686  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.807  -0.804   3.904  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.791  -0.150   3.243  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.063   1.019   1.851  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.138   2.066   0.948  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.114   2.698   0.543  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.288   2.348   0.965  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.858   1.561  -0.135  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.860   2.435  -0.445  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.160   1.742  -0.645  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.665   0.958   0.532  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.985   0.347   0.127  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.090   1.261  -0.288  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.187  -0.945   0.129  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.430  -1.627  -0.247  1.00  0.00           C  
HETATM   27  O5  UNL     1      -7.485  -0.814  -0.643  1.00  0.00           O  
HETATM   28  C23 UNL     1      -8.703  -1.306  -1.017  1.00  0.00           C  
HETATM   29  C24 UNL     1      -8.902  -1.622  -2.355  1.00  0.00           C  
HETATM   30  C25 UNL     1      -8.111  -1.554  -3.473  1.00  0.00           C  
HETATM   31  C26 UNL     1      -8.889  -2.015  -4.512  1.00  0.00           C  
HETATM   32  O6  UNL     1     -10.067  -2.337  -4.042  1.00  0.00           O  
HETATM   33  C27 UNL     1     -10.126  -2.118  -2.744  1.00  0.00           C  
HETATM   34  C28 UNL     1     -11.145  -2.299  -1.810  1.00  0.00           C  
HETATM   35  C29 UNL     1     -10.921  -1.978  -0.489  1.00  0.00           C  
HETATM   36  O7  UNL     1     -11.900  -2.155   0.387  1.00  0.00           O  
HETATM   37  C30 UNL     1     -11.749  -1.869   1.648  1.00  0.00           C  
HETATM   38  O8  UNL     1     -12.762  -2.083   2.396  1.00  0.00           O  
HETATM   39  C31 UNL     1     -10.560  -1.370   2.119  1.00  0.00           C  
HETATM   40  C32 UNL     1      -9.498  -1.162   1.255  1.00  0.00           C  
HETATM   41  C33 UNL     1      -9.702  -1.477  -0.068  1.00  0.00           C  
HETATM   42  C34 UNL     1      -1.801   3.532   0.536  1.00  0.00           C  
HETATM   43  C35 UNL     1      -3.081   3.917   1.212  1.00  0.00           C  
HETATM   44  C36 UNL     1      -1.223   4.784  -0.149  1.00  0.00           C  
HETATM   45  O9  UNL     1      -0.922   3.082   1.527  1.00  0.00           O  
HETATM   46  C37 UNL     1       6.984  -2.125  -0.117  1.00  0.00           C  
HETATM   47  C38 UNL     1       7.928  -2.200  -1.323  1.00  0.00           C  
HETATM   48  C39 UNL     1       8.924  -1.058  -1.256  1.00  0.00           C  
HETATM   49  O10 UNL     1       9.670  -1.147  -0.073  1.00  0.00           O  
HETATM   50  C40 UNL     1       9.877  -1.047  -2.408  1.00  0.00           C  
HETATM   51  C41 UNL     1      10.764  -2.280  -2.432  1.00  0.00           C  
HETATM   52  C42 UNL     1       9.099  -0.895  -3.690  1.00  0.00           C  
HETATM   53  O11 UNL     1      10.711   0.071  -2.255  1.00  0.00           O  
HETATM   54  H1  UNL     1       4.472   0.005  -1.070  1.00  0.00           H  
HETATM   55  H2  UNL     1       5.066  -1.508  -1.735  1.00  0.00           H  
HETATM   56  H3  UNL     1       5.988   0.050  -2.054  1.00  0.00           H  
HETATM   57  H4  UNL     1       7.055  -0.302   1.711  1.00  0.00           H  
HETATM   58  H5  UNL     1       5.300   1.582  -0.103  1.00  0.00           H  
HETATM   59  H6  UNL     1       6.550   2.063   1.027  1.00  0.00           H  
HETATM   60  H7  UNL     1       0.523  -0.951   3.566  1.00  0.00           H  
HETATM   61  H8  UNL     1       4.771  -2.509   5.339  1.00  0.00           H  
HETATM   62  H9  UNL     1       5.859  -0.579   3.827  1.00  0.00           H  
HETATM   63  H10 UNL     1       1.102   3.530  -0.174  1.00  0.00           H  
HETATM   64  H11 UNL     1       3.218   2.841   0.647  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.566   2.854  -1.473  1.00  0.00           H  
HETATM   66  H13 UNL     1      -2.968   0.963  -1.446  1.00  0.00           H  
HETATM   67  H14 UNL     1      -3.940   2.389  -1.098  1.00  0.00           H  
HETATM   68  H15 UNL     1      -3.853   1.505   1.443  1.00  0.00           H  
HETATM   69  H16 UNL     1      -2.956   0.102   0.659  1.00  0.00           H  
HETATM   70  H17 UNL     1      -6.919   1.122   0.421  1.00  0.00           H  
HETATM   71  H18 UNL     1      -6.320   1.028  -1.334  1.00  0.00           H  
HETATM   72  H19 UNL     1      -5.762   2.329  -0.204  1.00  0.00           H  
HETATM   73  H20 UNL     1      -4.346  -1.573   0.442  1.00  0.00           H  
HETATM   74  H21 UNL     1      -6.792  -2.226   0.635  1.00  0.00           H  
HETATM   75  H22 UNL     1      -6.200  -2.428  -1.012  1.00  0.00           H  
HETATM   76  H23 UNL     1      -7.090  -1.197  -3.456  1.00  0.00           H  
HETATM   77  H24 UNL     1      -8.538  -2.086  -5.554  1.00  0.00           H  
HETATM   78  H25 UNL     1     -12.109  -2.690  -2.117  1.00  0.00           H  
HETATM   79  H26 UNL     1     -10.483  -1.148   3.172  1.00  0.00           H  
HETATM   80  H27 UNL     1      -8.547  -0.776   1.560  1.00  0.00           H  
HETATM   81  H28 UNL     1      -3.073   5.049   1.298  1.00  0.00           H  
HETATM   82  H29 UNL     1      -3.990   3.711   0.627  1.00  0.00           H  
HETATM   83  H30 UNL     1      -3.084   3.576   2.252  1.00  0.00           H  
HETATM   84  H31 UNL     1      -0.832   4.505  -1.143  1.00  0.00           H  
HETATM   85  H32 UNL     1      -0.415   5.241   0.436  1.00  0.00           H  
HETATM   86  H33 UNL     1      -2.051   5.502  -0.340  1.00  0.00           H  
HETATM   87  H34 UNL     1       6.300  -2.992  -0.110  1.00  0.00           H  
HETATM   88  H35 UNL     1       7.618  -2.156   0.772  1.00  0.00           H  
HETATM   89  H36 UNL     1       7.387  -2.193  -2.272  1.00  0.00           H  
HETATM   90  H37 UNL     1       8.488  -3.155  -1.248  1.00  0.00           H  
HETATM   91  H38 UNL     1       8.389  -0.087  -1.256  1.00  0.00           H  
HETATM   92  H39 UNL     1       9.680  -0.277   0.402  1.00  0.00           H  
HETATM   93  H40 UNL     1      10.821  -2.750  -1.415  1.00  0.00           H  
HETATM   94  H41 UNL     1      10.442  -3.008  -3.195  1.00  0.00           H  
HETATM   95  H42 UNL     1      11.811  -1.986  -2.692  1.00  0.00           H  
HETATM   96  H43 UNL     1       8.279  -0.166  -3.531  1.00  0.00           H  
HETATM   97  H44 UNL     1       8.662  -1.836  -4.058  1.00  0.00           H  
HETATM   98  H45 UNL     1       9.764  -0.451  -4.475  1.00  0.00           H  
HETATM   99  H46 UNL     1      10.801   0.241  -1.286  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    3   46
CONECT    3    4   57
CONECT    4    5   58   59
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8   18
CONECT    8    9    9   15
CONECT    9   10   60
CONECT   10   11   14   14
CONECT   11   12
CONECT   12   13   13   61
CONECT   13   14   62
CONECT   15   16
CONECT   16   17   19   45
CONECT   17   18   18   63
CONECT   18   64
CONECT   19   20
CONECT   20   21   42   65
CONECT   21   22   66   67
CONECT   22   23   68   69
CONECT   23   24   25   25
CONECT   24   70   71   72
CONECT   25   26   73
CONECT   26   27   74   75
CONECT   27   28
CONECT   28   29   29   41
CONECT   29   30   33
CONECT   30   31   31   76
CONECT   31   32   77
CONECT   32   33
CONECT   33   34   34
CONECT   34   35   78
CONECT   35   36   41   41
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   40   79
CONECT   40   41   80
CONECT   42   43   44   45
CONECT   43   81   82   83
CONECT   44   84   85   86
CONECT   46   47   87   88
CONECT   47   48   89   90
CONECT   48   49   50   91
CONECT   49   92
CONECT   50   51   52   53
CONECT   51   93   94   95
CONECT   52   96   97   98
CONECT   53   99
END

HMDB0040155
     RDKit          3D
Paradisin C
 99105  0  0  0  0  0  0  0  0999 V2000
    5.4090   -0.5285   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577   -0.8253   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -0.0003    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.2968    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.5227    1.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    0.8983    2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.2565    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    0.6363    2.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.4241    3.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.8067    3.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -1.7694    4.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2659   -1.8004    4.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -0.8036    3.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906   -0.1503    3.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    1.0193    1.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382    2.0665    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    2.6981    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    2.3483    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.5608   -0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7032   -1.3062   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9019   -1.6217   -2.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1106   -1.5537   -3.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8887   -2.0150   -4.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1451   -2.2988   -1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9005   -2.1552    0.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8769   -1.0470   -2.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7636   -2.2799   -2.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0989   -0.8948   -3.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112    0.0708   -2.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7915   -2.2264    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -2.4276   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0896   -1.1967   -3.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5376   -2.0855   -5.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8321    4.5051   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3005   -2.9916   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179   -2.1564    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871   -2.1927   -2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6800   -0.2773    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4418   -3.0083   -3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8011    0.2411   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₄₆O₁₁

Average Molecular Weight

726.819

Monoisotopic Molecular Weight

726.304012301

IUPAC Name

4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one

CAS Registry Number

Not Available

SMILES

C\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC1(OC(CC\C(C)=C\COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2

InChI Identifier

InChI=1S/C42H46O11/c1-25(7-10-35(43)40(3,4)45)14-19-49-39-28-13-18-42(51-34(28)24-32-30(39)17-22-47-32)52-36(41(5,6)53-42)11-8-26(2)15-20-48-38-27-9-12-37(44)50-33(27)23-31-29(38)16-21-46-31/h9,12-18,21-24,35-36,43,45H,7-8,10-11,19-20H2,1-6H3/b25-14+,26-15+

InChI Key

XJFYVHQSQCXVIW-LVSXPEEVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Benzofuran
Fatty alcohol
Alkyl aryl ether
Carboxylic acid orthoester
Ortho ester
Pyranone
Fatty acyl
Benzenoid
Pyran
Meta-dioxolane
Tertiary alcohol
Furan
Heteroaromatic compound
Orthocarboxylic acid derivative
1,2-diol
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040155)

Cellular substructure

Membrane (HMDB: HMDB0040155)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040155)

Source

Exogenous

Food

Food (HMDB: HMDB0040155)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0040155)

Not Available

Nutrient (HMDB: HMDB0040155)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0058 g/L	ALOGPS
logP	6.59	ALOGPS
logP	7.3	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.19 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	200.45 m³·mol⁻¹	ChemAxon
Polarizability	80.28 Å³	ChemAxon
Number of Rings	7	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]+	267.229	31661259
DarkChem	[M-H]-	257.209	31661259
DeepCCS	[M+H]+	268.617	30932474
DeepCCS	[M-H]-	266.545	30932474
DeepCCS	[M-2H]-	300.061	30932474
DeepCCS	[M+Na]+	274.357	30932474
AllCCS	[M+H]+	270.5	32859911
AllCCS	[M+H-H2O]+	270.1	32859911
AllCCS	[M+NH4]+	270.8	32859911
AllCCS	[M+Na]+	270.9	32859911
AllCCS	[M-H]-	241.2	32859911
AllCCS	[M+Na-2H]-	244.3	32859911
AllCCS	[M+HCOO]-	247.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Paradisin C	C\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC1(OC(CC\C(C)=C\COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2	6731.3	Standard polar	33892256
Paradisin C	C\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC1(OC(CC\C(C)=C\COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2	5113.3	Standard non polar	33892256
Paradisin C	C\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC1(OC(CC\C(C)=C\COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2	5507.6	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 - Paradisin C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paradisin C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paradisin C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paradisin C GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paradisin C GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	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 - Paradisin C 10V, Positive-QTOF	splash10-03xs-0179001200-dfb7b2d83880cf9760dc	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paradisin C 20V, Positive-QTOF	splash10-0fxw-2493011100-2d6bae32c10385f50a0a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paradisin C 40V, Positive-QTOF	splash10-014j-7192000000-b46c04a98e89183cb6a7	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paradisin C 10V, Negative-QTOF	splash10-0kdi-0159032700-38123107eb2c8fb729f4	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paradisin C 20V, Negative-QTOF	splash10-0zfr-0391051200-e850201b1f0b6c3fc485	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paradisin C 40V, Negative-QTOF	splash10-114i-1931010000-32bfb20e62bbe584741a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paradisin C 10V, Negative-QTOF	splash10-004i-0010000900-c1c6234a89db65fb1e3f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paradisin C 20V, Negative-QTOF	splash10-0a6r-8011015900-1aae0ac36e6f7178e3dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paradisin C 40V, Negative-QTOF	splash10-0zfr-6693032200-ed1fc5561482fd947552	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paradisin C 10V, Positive-QTOF	splash10-0a4l-0113027900-af18a30a3746a50b6731	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paradisin C 20V, Positive-QTOF	splash10-0f6x-2130029100-c96d46d39d54ab297a4b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paradisin C 40V, Positive-QTOF	splash10-0udi-2690010000-08719294bf61a01db460	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

FDB019861

KNApSAcK ID

Not Available

Chemspider ID

35014918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24788952

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Paradisin C (HMDB0040155)

MOL for HMDB0040155 (Paradisin C)

3D MOL for HMDB0040155 (Paradisin C)

3D SDF for HMDB0040155 (Paradisin C)

3D-SDF for HMDB0040155 (Paradisin C)

PDB for HMDB0040155 (Paradisin C)

3D PDB for HMDB0040155 (Paradisin C)

SMILES for HMDB0040155 (Paradisin C)

INCHI for HMDB0040155 (Paradisin C)

Structure for HMDB0040155 (Paradisin C)

3D Structure for HMDB0040155 (Paradisin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra