NP-MRD: Showing NP-Card for 12-epiteucvidin (NP0030566)

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Record Information

Version

2.0

Created at

2021-06-19 21:53:29 UTC

Updated at

2021-06-29 23:58:36 UTC

NP-MRD ID

NP0030566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-epiteucvidin

Provided By

JEOL Database JEOL Logo

Description

(3R,4'R,5R,6'R,8'R)-5-(furan-3-yl)-6'-methyl-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0⁴,¹²]Dodecan]-1'(12')-ene-2,2'-dione belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 12-epiteucvidin is found in Teucrium and Teucrium kotschyanum. 12-epiteucvidin was first documented in 2004 (Rodriguez, B., et al.). Based on a literature review very few articles have been published on (3R,4'R,5R,6'R,8'R)-5-(furan-3-yl)-6'-methyl-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0⁴,¹²]Dodecan]-1'(12')-ene-2,2'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123533D          

 44 48  0  0  0  0            999 V2000
    1.4338   -0.5415    2.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.3414    0.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8758    1.1345    0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7223    2.0847    0.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9182    3.3680    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    3.6652   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    4.7026   -1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    2.5110   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    1.5914    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.1877    0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3035   -0.0421   -0.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4973    0.8304   -1.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2470    2.3258   -1.3463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2038   -0.7893    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4964   -1.0060   -1.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0704   -2.4119   -1.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9050   -3.0663   -2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -4.0006   -3.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -4.3113   -4.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -3.6332   -4.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -2.8856   -3.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -3.1071   -0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -2.2124    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.5371    1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.6038    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.1565    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.0322    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -0.9551    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    1.2325   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    1.4433    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    2.2174    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.0648    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    0.1921    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -1.0992   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.4893   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    0.6922   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    2.8319   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    2.7713   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.2689   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -0.9938   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -2.4198   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -4.4011   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -4.9627   -5.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -2.2868   -4.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 16  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 10 11  1  0  0  0  0
  9  8  2  0  0  0  0
  8  6  1  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
  6  7  2  0  0  0  0
 16 15  1  0  0  0  0
 23 24  2  0  0  0  0
 14 23  1  1  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  1  0  0  0
 10 14  1  0  0  0  0
 10 32  1  1  0  0  0
  4  3  1  0  0  0  0
 17 21  2  0  0  0  0
  3  2  1  0  0  0  0
  2 14  1  0  0  0  0
  4  9  1  0  0  0  0
 23 22  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  2  0  0  0  0
 18 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 28  1  6  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 21 44  1  0  0  0  0
 19 43  1  0  0  0  0
 18 42  1  0  0  0  0
M  END

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.4338   -0.5415    2.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.3414    0.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8758    1.1345    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    2.0847    0.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9182    3.3680    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    3.6652   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    4.7026   -1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    2.5110   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    1.5914    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.1877    0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3035   -0.0421   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.8304   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    2.3258   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.7893    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4964   -1.0060   -1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.4119   -1.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9050   -3.0663   -2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -4.0006   -3.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -4.3113   -4.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -3.6332   -4.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -2.8856   -3.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -3.1071   -0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -2.2124    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.5371    1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.6038    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.1565    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.0322    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -0.9551    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    1.2325   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    1.4433    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    2.2174    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.0648    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    0.1921    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -1.0992   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.4893   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    0.6922   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    2.8319   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    2.7713   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.2689   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -0.9938   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -2.4198   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -4.4011   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -4.9627   -5.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -2.2868   -4.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 16  1  0
 12 11  1  0
 13  8  1  0
 10 11  1  0
  9  8  2  0
  8  6  1  0
  6  5  1  0
 10  9  1  0
  6  7  2  0
 16 15  1  0
 23 24  2  0
 14 23  1  1
 12 13  1  0
  2  1  1  0
 14 15  1  0
  4  5  1  0
  4 31  1  1
 10 14  1  0
 10 32  1  1
  4  3  1  0
 17 21  2  0
  3  2  1  0
  2 14  1  0
  4  9  1  0
 23 22  1  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 16 17  1  0
 16 41  1  1
 15 39  1  0
 15 40  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 11 33  1  0
 11 34  1  0
  3 29  1  0
  3 30  1  0
  2 28  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 21 44  1  0
 19 43  1  0
 18 42  1  0
M  END


  Mrv1652306192123533D          

 44 48  0  0  0  0            999 V2000
    1.4338   -0.5415    2.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.3414    0.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8758    1.1345    0.6175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7223    2.0847    0.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9182    3.3680    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    3.6652   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    4.7026   -1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    2.5110   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    1.5914    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.1877    0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3035   -0.0421   -0.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4973    0.8304   -1.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2470    2.3258   -1.3463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2038   -0.7893    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4964   -1.0060   -1.3244 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0704   -2.4119   -1.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9050   -3.0663   -2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -4.0006   -3.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -4.3113   -4.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -3.6332   -4.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -2.8856   -3.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -3.1071   -0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -2.2124    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.5371    1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.6038    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.1565    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.0322    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -0.9551    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    1.2325   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    1.4433    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    2.2174    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.0648    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    0.1921    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -1.0992   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.4893   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    0.6922   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    2.8319   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    2.7713   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.2689   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -0.9938   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -2.4198   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -4.4011   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -4.9627   -5.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -2.2868   -4.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 16  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 10 11  1  0  0  0  0
  9  8  2  0  0  0  0
  8  6  1  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
  6  7  2  0  0  0  0
 16 15  1  0  0  0  0
 23 24  2  0  0  0  0
 14 23  1  1  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  1  0  0  0
 10 14  1  0  0  0  0
 10 32  1  1  0  0  0
  4  3  1  0  0  0  0
 17 21  2  0  0  0  0
  3  2  1  0  0  0  0
  2 14  1  0  0  0  0
  4  9  1  0  0  0  0
 23 22  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  2  0  0  0  0
 18 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  2 28  1  6  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 21 44  1  0  0  0  0
 19 43  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)[C@@]2(C1([H])[H])[C@@]1([H])C3=C(C(=O)O[C@]3([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13-,14-,15-,19-/m1/s1

> <INCHI_KEY>
XJRMFKRYVTYFPN-SGMPLLJNSA-N

> <FORMULA>
C19H20O5

> <MOLECULAR_WEIGHT>
328.364

> <EXACT_MASS>
328.131073744

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.60875747049142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4'R,5R,6'R,8'R)-5-(furan-3-yl)-6'-methyl-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0^{4,12}]dodecan]-1'(12')-ene-2,2'-dione

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.025954182666667

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.257263111025363

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8885725337824457

> <JCHEM_POLAR_SURFACE_AREA>
65.74000000000001

> <JCHEM_REFRACTIVITY>
84.0987

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4'R,5R,6'R,8'R)-5-(furan-3-yl)-6'-methyl-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0^{4,12}]dodecan]-1'(12')-ene-2,2'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.4338   -0.5415    2.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.3414    0.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8758    1.1345    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    2.0847    0.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9182    3.3680    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    3.6652   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    4.7026   -1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    2.5110   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    1.5914    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.1877    0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3035   -0.0421   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.8304   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    2.3258   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.7893    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4964   -1.0060   -1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.4119   -1.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9050   -3.0663   -2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -4.0006   -3.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -4.3113   -4.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -3.6332   -4.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -2.8856   -3.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -3.1071   -0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -2.2124    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.5371    1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.6038    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.1565    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.0322    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -0.9551    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    1.2325   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    1.4433    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    2.2174    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.0648    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    0.1921    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -1.0992   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.4893   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    0.6922   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    2.8319   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    2.7713   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.2689   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -0.9938   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -2.4198   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -4.4011   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -4.9627   -5.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -2.2868   -4.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 16  1  0
 12 11  1  0
 13  8  1  0
 10 11  1  0
  9  8  2  0
  8  6  1  0
  6  5  1  0
 10  9  1  0
  6  7  2  0
 16 15  1  0
 23 24  2  0
 14 23  1  1
 12 13  1  0
  2  1  1  0
 14 15  1  0
  4  5  1  0
  4 31  1  1
 10 14  1  0
 10 32  1  1
  4  3  1  0
 17 21  2  0
  3  2  1  0
  2 14  1  0
  4  9  1  0
 23 22  1  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 16 17  1  0
 16 41  1  1
 15 39  1  0
 15 40  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 11 33  1  0
 11 34  1  0
  3 29  1  0
  3 30  1  0
  2 28  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 21 44  1  0
 19 43  1  0
 18 42  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.434  -0.542   2.454  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.514  -0.341   0.931  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.876   1.135   0.618  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.722   2.085   0.922  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.918   3.368   0.327  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.152   3.665  -0.474  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.312   4.703  -1.088  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.049   2.511  -0.505  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.507   1.591   0.284  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.981   0.188   0.458  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.304  -0.042  -0.329  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.497   0.830  -1.587  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.247   2.326  -1.346  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.204  -0.789   0.165  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.496  -1.006  -1.324  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.070  -2.412  -1.366  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.905  -3.066  -2.696  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.094  -4.001  -3.097  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.163  -4.311  -4.410  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.252  -3.633  -4.851  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.699  -2.886  -3.812  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.366  -3.107  -0.331  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.162  -2.212   0.552  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.825  -2.537   1.524  0.00  0.00           O+0
HETATM   25  H   UNK     0       1.368  -1.604   2.708  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.338  -0.157   2.939  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.575  -0.032   2.900  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.359  -0.955   0.595  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.174   1.232  -0.434  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.761   1.443   1.188  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.590   2.217   2.002  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.249   0.065   1.517  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.135   0.192   0.351  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.428  -1.099  -0.589  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.829   0.489  -2.384  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.516   0.692  -1.970  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.132   2.832  -2.311  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.113   2.771  -0.844  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.170  -0.269  -1.771  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.423  -0.994  -1.914  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.134  -2.420  -1.099  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.900  -4.401  -2.495  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.308  -4.963  -5.134  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.576  -2.287  -4.019  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   14   28                                             
CONECT    3    4    2   29   30                                             
CONECT    4    5   31    3    9                                             
CONECT    5    6    4                                                       
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8   13    9    6                                                  
CONECT    9    8   10    4                                                  
CONECT   10   11    9   14   32                                             
CONECT   11   12   10   33   34                                             
CONECT   12   11   13   35   36                                             
CONECT   13    8   12   37   38                                             
CONECT   14   23   15   10    2                                             
CONECT   15   16   14   39   40                                             
CONECT   16   22   15   17   41                                             
CONECT   17   21   18   16                                                  
CONECT   18   19   17   42                                                  
CONECT   19   20   18   43                                                  
CONECT   20   21   19                                                       
CONECT   21   17   20   44                                                  
CONECT   22   16   23                                                       
CONECT   23   24   14   22                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

RDKit          3D

44 48  0  0  0  0  0  0  0  0999 V2000
    1.4338   -0.5415    2.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.3414    0.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8758    1.1345    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    2.0847    0.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9182    3.3680    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    3.6652   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    4.7026   -1.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    2.5110   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071    1.5914    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.1877    0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3035   -0.0421   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.8304   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    2.3258   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.7893    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4964   -1.0060   -1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.4119   -1.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9050   -3.0663   -2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -4.0006   -3.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -4.3113   -4.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -3.6332   -4.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -2.8856   -3.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -3.1071   -0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -2.2124    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.5371    1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.6038    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -0.1565    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -0.0322    2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -0.9551    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    1.2325   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    1.4433    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    2.2174    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.0648    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    0.1921    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -1.0992   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.4893   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    0.6922   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    2.8319   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    2.7713   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.2689   -1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -0.9938   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -2.4198   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -4.4011   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3082   -4.9627   -5.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -2.2868   -4.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 16  1  0
 12 11  1  0
 13  8  1  0
 10 11  1  0
  9  8  2  0
  8  6  1  0
  6  5  1  0
 10  9  1  0
  6  7  2  0
 16 15  1  0
 23 24  2  0
 14 23  1  1
 12 13  1  0
  2  1  1  0
 14 15  1  0
  4  5  1  0
  4 31  1  1
 10 14  1  0
 10 32  1  1
  4  3  1  0
 17 21  2  0
  3  2  1  0
  2 14  1  0
  4  9  1  0
 23 22  1  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 16 17  1  0
 16 41  1  1
 15 39  1  0
 15 40  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 11 33  1  0
 11 34  1  0
  3 29  1  0
  3 30  1  0
  2 28  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 21 44  1  0
 19 43  1  0
 18 42  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₅

Average Mass

328.3640 Da

Monoisotopic Mass

328.13107 Da

IUPAC Name

(3R,4'R,5R,6'R,8'R)-5-(furan-3-yl)-6'-methyl-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0^{4,12}]dodecan]-1'(12')-ene-2,2'-dione

Traditional Name

(3R,4'R,5R,6'R,8'R)-5-(furan-3-yl)-6'-methyl-3'-oxaspiro[oxolane-3,7'-tricyclo[6.3.1.0^{4,12}]dodecan]-1'(12')-ene-2,2'-dione

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)[C@@]2(C1([H])[H])[C@@]1([H])C3=C(C(=O)O[C@]3([H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13-,14-,15-,19-/m1/s1

InChI Key

XJRMFKRYVTYFPN-SGMPLLJNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Teucrium	JEOL database	Rodriguez, B., et al, Magn. Reson. Chem. 42, 605 (2004)
Teucrium kotschyanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Heteroaromatic compound
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Furan
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.01	ALOGPS
logP	3.03	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.74 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.1 m³·mol⁻¹	ChemAxon
Polarizability	33.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10200439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13071600

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rodriguez, B., et al. (2004). Rodriguez, B., et al, Magn. Reson. Chem. 42, 605 (2004). Mag. Reson. Chem..

Showing NP-Card for 12-epiteucvidin (NP0030566)

MOL for NP0030566 (12-epiteucvidin)

3D MOL for NP0030566 (12-epiteucvidin)

3D SDF for NP0030566 (12-epiteucvidin)

3D-SDF for NP0030566 (12-epiteucvidin)

PDB for NP0030566 (12-epiteucvidin)

3D PDB for NP0030566 (12-epiteucvidin)

SMILES for NP0030566 (12-epiteucvidin)

INCHI for NP0030566 (12-epiteucvidin)

Structure for NP0030566 (12-epiteucvidin)

3D Structure for NP0030566 (12-epiteucvidin)