NP-MRD: Showing NP-Card for Irpexan (NP0003581)

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Record Information

Version

1.0

Created at

2020-12-09 00:47:32 UTC

Updated at

2021-07-15 16:46:48 UTC

NP-MRD ID

NP0003581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Irpexan

Provided By

NPAtlas

Description

(2S,3S,4S,5S,6R)-2-{[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Irpexan is found in Irpex and Irpex sp. 93028. It was first documented in 2000 (PMID: 11132959). Based on a literature review very few articles have been published on (2S,3S,4S,5S,6R)-2-{[(6E,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

105105  0  0  0  0            999 V2000
   10.0036    1.1990    3.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.9919    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352   -0.0423    4.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    1.6799    2.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923    2.6940    1.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1647    2.2381    0.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6922    2.1448    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    3.3497    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733    0.9605   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    0.8293   -0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1615   -0.0229    0.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6642   -0.1622    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -0.9445    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.3667   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    0.2701   -0.5244 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2154   -0.9349   -1.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1853   -1.2339   -1.7084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1633   -2.5235   -2.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -3.4722   -1.7101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8520   -4.3468   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -4.9679   -0.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3375   -5.9953    0.4342 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8739   -5.3321    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -5.5135   -0.1487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4507   -5.3220    1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -5.1358   -1.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2936   -6.1862   -1.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -4.3950   -2.4216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0593   -5.4170   -3.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -0.3142   -2.5844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3684   -0.3655   -4.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -0.7633   -2.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.1239   -2.3023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7319    1.5335   -1.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1123    1.0562   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827    1.8480   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    3.3062   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363    1.3240   -0.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3338    1.8110    0.4279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6065    3.2540    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512    4.0941    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961    3.5854    2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5827    5.5266    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2606    2.1120    4.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4418    1.3202    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4725    0.3162    4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -0.8945    3.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.3455    4.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330   -0.3367    5.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203    1.4879    2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335    2.9229    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8208    3.6553    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026    2.9961   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    1.2561    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    4.2233    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    3.5771   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177    3.2385    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    0.1053   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    1.8308   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    0.4299   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -1.0358    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    0.4530    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -2.0173    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.8010    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -0.6427    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    0.9202   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    0.2700    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    1.2434   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.8766   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.8118   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -1.4349   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -3.1297   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -4.1802    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -6.5168    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -6.7546   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -5.0615    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -6.6485   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599   -5.0162    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136   -4.3974   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -6.8133   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -3.9291   -3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -5.8133   -2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.3760   -4.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    0.2422   -4.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    0.1706   -4.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -0.1074   -3.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    1.7755   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137    1.5081   -3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    2.6520   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    1.2748   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.0131   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    3.5181   -1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    3.8991   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310    3.7102   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926    0.1958   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529    1.4916   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3331    1.2881    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343    1.5147    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1620    3.6879   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2717    4.4391    3.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1249    2.8227    3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    3.1061    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    6.0273    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1077    6.0736    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6836    5.7112    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  3  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 28 19  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
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 15 68  1  0  0  0  0
 16 69  1  0  0  0  0
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 17 71  1  1  0  0  0
 19 72  1  1  0  0  0
 21 73  1  1  0  0  0
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 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
 40 99  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 43105  1  0  0  0  0
M  END

     RDKit          3D

105105  0  0  0  0  0  0  0  0999 V2000
   10.0036    1.1990    3.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.9919    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352   -0.0423    4.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    1.6799    2.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923    2.6940    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647    2.2381    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    2.1448    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    3.3497    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733    0.9605   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    0.8293   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -0.0229    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -0.1622    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -0.9445    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.3667   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    0.2701   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -0.9349   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -1.2339   -1.7084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1633   -2.5235   -2.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -3.4722   -1.7101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8520   -4.3468   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -4.9679   -0.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3375   -5.9953    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -5.3321    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -5.5135   -0.1487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4507   -5.3220    1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -5.1358   -1.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2936   -6.1862   -1.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -4.3950   -2.4216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0593   -5.4170   -3.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -0.3142   -2.5844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3684   -0.3655   -4.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -0.7633   -2.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.1239   -2.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    1.5335   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123    1.0562   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117103D          

105105  0  0  0  0            999 V2000
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   -8.1620    3.6879   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2717    4.4391    3.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1249    2.8227    3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    3.1061    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2418    6.0273    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1077    6.0736    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6836    5.7112    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 28 19  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
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  4 50  1  0  0  0  0
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  6 54  1  0  0  0  0
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 42100  1  0  0  0  0
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 42102  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 43105  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O7/c1-25(2)14-9-16-27(5)18-11-19-28(6)20-12-22-31(43-35-34(40)33(39)32(38)30(24-37)42-35)36(8,41)23-13-21-29(7)17-10-15-26(3)4/h14-15,18,20-21,30-35,37-41H,9-13,16-17,19,22-24H2,1-8H3/b27-18+,28-20+,29-21+/t30-,31+,32-,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
AAEDIAWSKYSEKJ-ULWXIDRDSA-N

> <FORMULA>
C36H62O7

> <MOLECULAR_WEIGHT>
606.885

> <EXACT_MASS>
606.449554336

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.73265277831703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6R)-2-{[(6E,10S,11S,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
6.58869082633333

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.147886455123189

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2040599436753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835546754175

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
179.30170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S,6R)-2-{[(6E,10S,11S,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105105  0  0  0  0  0  0  0  0999 V2000
   10.0036    1.1990    3.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.9919    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352   -0.0423    4.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    1.6799    2.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923    2.6940    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647    2.2381    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    2.1448    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    3.3497    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733    0.9605   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    0.8293   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -0.0229    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -0.1622    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0277    0.3667   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    0.2701   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -0.9349   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8739   -5.3321    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5827    5.5266    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2606    2.1120    4.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4418    1.3202    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8208    3.6553    1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026    2.9961   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    1.2561    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    4.2233    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    3.5771   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177    3.2385    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    0.1053   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    1.8308   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    0.4299   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -1.0358    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    0.4530    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -2.0173    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.8010    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5746   -1.8118   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  5  6  1  0
  6  7  1  0
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  9 10  1  0
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  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  1
 19 72  1  1
 21 73  1  1
 22 74  1  0
 22 75  1  0
 23 76  1  0
 24 77  1  6
 25 78  1  0
 26 79  1  1
 27 80  1  0
 28 81  1  6
 29 82  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 43105  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      10.004   1.199   3.592  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.547   0.992   3.525  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.935  -0.042   4.433  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.780   1.680   2.691  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.392   2.694   1.791  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.165   2.238   0.338  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.692   2.145   0.185  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.846   3.350   0.365  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.173   0.961  -0.106  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.705   0.829  -0.269  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.162  -0.023   0.844  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.664  -0.162   0.701  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.945  -0.945   1.759  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.028   0.367  -0.321  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.527   0.270  -0.524  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.215  -0.935  -1.336  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.185  -1.234  -1.708  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.163  -2.523  -2.356  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.838  -3.472  -1.710  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.852  -4.347  -1.154  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.351  -4.968  -0.031  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.338  -5.995   0.434  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.874  -5.332   0.727  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.719  -5.513  -0.149  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.451  -5.322   1.060  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.528  -5.136  -1.333  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.294  -6.186  -1.861  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.753  -4.395  -2.422  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.059  -5.417  -3.114  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.935  -0.314  -2.584  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.368  -0.366  -4.039  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.268  -0.763  -2.779  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.075   1.124  -2.302  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.732   1.534  -1.029  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.112   1.056  -0.887  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.183   1.848  -0.872  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.944   3.306  -1.010  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.536   1.324  -0.727  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.334   1.811   0.428  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.606   3.254   0.458  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.251   4.094   1.414  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.496   3.585   2.605  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.583   5.527   1.341  0.00  0.00           C+0
HETATM   44  H   UNK     0      10.261   2.112   4.191  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.442   1.320   2.589  0.00  0.00           H+0
HETATM   46  H   UNK     0      10.473   0.316   4.105  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.671  -0.895   3.779  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.020   0.346   4.897  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.633  -0.337   5.238  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.720   1.488   2.685  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.434   2.923   1.985  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.821   3.655   1.953  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.603   2.996  -0.351  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.629   1.256   0.235  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.503   4.223   0.503  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.212   3.577  -0.518  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.118   3.239   1.213  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.811   0.105  -0.219  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.217   1.831  -0.168  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.472   0.430  -1.277  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.639  -1.036   0.863  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.389   0.453   1.799  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.070  -2.017   1.495  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.500  -0.801   2.735  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.928  -0.643   1.942  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.589   0.920  -1.066  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.085   0.270   0.486  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.217   1.243  -0.959  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.894  -0.877  -2.236  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.575  -1.812  -0.690  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.779  -1.435  -0.815  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.349  -3.130  -0.762  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.360  -4.180   0.775  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.657  -6.517   1.367  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.109  -6.755  -0.341  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.895  -5.061   1.694  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.632  -6.649  -0.180  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.360  -5.016   0.797  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.314  -4.397  -0.958  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.599  -6.813  -2.243  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.515  -3.929  -3.058  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.366  -5.813  -2.557  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.377  -1.376  -4.436  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.098   0.242  -4.627  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.399   0.171  -4.089  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.654  -0.107  -3.442  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.211   1.776  -2.526  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.814   1.508  -3.143  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.777   2.652  -1.035  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.118   1.275  -0.149  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.290  -0.013  -0.787  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.357   3.518  -1.957  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.872   3.899  -1.147  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.431   3.710  -0.110  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.493   0.196  -0.617  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.153   1.492  -1.650  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.333   1.288   0.359  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.934   1.515   1.418  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.162   3.688  -0.396  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.272   4.439   3.261  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.125   2.823   3.136  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.573   3.106   2.235  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.242   6.027   0.410  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.108   6.074   2.181  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.684   5.711   1.428  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   47   48   49                                             
CONECT    4    2    5   50                                                  
CONECT    5    4    6   51   52                                             
CONECT    6    5    7   53   54                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   55   56   57                                             
CONECT    9    7   10   58                                                  
CONECT   10    9   11   59   60                                             
CONECT   11   10   12   61   62                                             
CONECT   12   11   13   14                                                  
CONECT   13   12   63   64   65                                             
CONECT   14   12   15   66                                                  
CONECT   15   14   16   67   68                                             
CONECT   16   15   17   69   70                                             
CONECT   17   16   18   30   71                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   28   72                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24   73                                             
CONECT   22   21   23   74   75                                             
CONECT   23   22   76                                                       
CONECT   24   21   25   26   77                                             
CONECT   25   24   78                                                       
CONECT   26   24   27   28   79                                             
CONECT   27   26   80                                                       
CONECT   28   26   29   19   81                                             
CONECT   29   28   82                                                       
CONECT   30   17   31   32   33                                             
CONECT   31   30   83   84   85                                             
CONECT   32   30   86                                                       
CONECT   33   30   34   87   88                                             
CONECT   34   33   35   89   90                                             
CONECT   35   34   36   91                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   92   93   94                                             
CONECT   38   36   39   95   96                                             
CONECT   39   38   40   97   98                                             
CONECT   40   39   41   99                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  100  101  102                                             
CONECT   43   41  103  104  105                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   19                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  210    0
END

RDKit          3D

105105  0  0  0  0  0  0  0  0999 V2000
   10.0036    1.1990    3.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.9919    3.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352   -0.0423    4.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    1.6799    2.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923    2.6940    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647    2.2381    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    2.1448    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    3.3497    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733    0.9605   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    0.8293   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -0.0229    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -0.1622    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -0.9445    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.3667   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    0.2701   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -0.9349   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -1.2339   -1.7084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1633   -2.5235   -2.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -3.4722   -1.7101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8520   -4.3468   -1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -4.9679   -0.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3375   -5.9953    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -5.3321    0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -5.5135   -0.1487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4507   -5.3220    1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283   -5.1358   -1.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2936   -6.1862   -1.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -4.3950   -2.4216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0593   -5.4170   -3.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -0.3142   -2.5844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3684   -0.3655   -4.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -0.7633   -2.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.1239   -2.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    1.5335   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123    1.0562   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827    1.8480   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    3.3062   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363    1.3240   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3338    1.8110    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6065    3.2540    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512    4.0941    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961    3.5854    2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5827    5.5266    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₇

Average Mass

606.8850 Da

Monoisotopic Mass

606.44955 Da

IUPAC Name

(2S,3S,4S,5S,6R)-2-{[(6E,10S,11S,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3S,4S,5S,6R)-2-{[(6E,10S,11S,14E,18E)-10-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-11-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)(O)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C36H62O7/c1-25(2)14-9-16-27(5)18-11-19-28(6)20-12-22-31(43-35-34(40)33(39)32(38)30(24-37)42-35)36(8,41)23-13-21-29(7)17-10-15-26(3)4/h14-15,18,20-21,30-35,37-41H,9-13,16-17,19,22-24H2,1-8H3/b27-18+,28-20+,29-21+/t30-,31?,32-,33+,34+,35+,36?/m1/s1

InChI Key

AAEDIAWSKYSEKJ-ULWXIDRDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Irpex	NPAtlas	11132959
Irpex sp. 93028	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Alcohol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	5.27	ALOGPS
logP	6.59	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	179.3 m³·mol⁻¹	ChemAxon
Polarizability	72.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018258

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8707147

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10531755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Silberborth S, Erkel G, Anke T, Sterner O: The irpexans, a new group of biologically active metabolites produced by the basidiomycete Irpex sp. 93028. J Antibiot (Tokyo). 2000 Oct;53(10):1137-44. doi: 10.7164/antibiotics.53.1137. [PubMed:11132959 ]

Showing NP-Card for Irpexan (NP0003581)

MOL for NP0003581 (Irpexan)

3D MOL for NP0003581 (Irpexan)

3D SDF for NP0003581 (Irpexan)

3D-SDF for NP0003581 (Irpexan)

PDB for NP0003581 (Irpexan)

3D PDB for NP0003581 (Irpexan)

SMILES for NP0003581 (Irpexan)

INCHI for NP0003581 (Irpexan)

Structure for NP0003581 (Irpexan)

3D Structure for NP0003581 (Irpexan)