NP-MRD: Showing NP-Card for 2,3-seco-3-oxours-12-en-2-oic acid (NP0026151)

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Record Information

Version

2.0

Created at

2021-06-19 18:05:09 UTC

Updated at

2021-06-29 23:51:31 UTC

NP-MRD ID

NP0026151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-seco-3-oxours-12-en-2-oic acid

Provided By

JEOL Database JEOL Logo

Description

2,3-seco-3-oxours-12-en-2-oic acid is found in Gentiana lutea. 2,3-seco-3-oxours-12-en-2-oic acid was first documented in 2003 (Toriumi, Y., et al.). Based on a literature review very few articles have been published on 2-[(1R,2R,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]acetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120053D          

 81 84  0  0  0  0            999 V2000
   -0.3066   -3.5196   -2.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -2.2672   -3.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4543   -2.6420   -4.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4979   -3.4075   -5.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -1.3797   -5.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9480   -0.6197   -4.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4545   -0.2287   -2.8922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7117    0.2712   -2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.9049   -2.9865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9335    1.3874   -1.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4203    0.2672   -0.6523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0269   -0.0834   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -1.0314   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.8258    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -1.6122    1.6636 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0044   -0.3955    1.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3774   -0.0594    3.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8991    0.2691    4.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.3458    4.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2343   -1.9560    3.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -2.2946    2.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -2.1474    4.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    1.1738    3.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0666    1.6817    4.7331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1056    1.8739    5.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    3.0279    4.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    0.7234    5.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -0.1431    6.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.3532    2.5632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5152    1.9835    1.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4455    0.7892    0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8767    1.2770    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -1.4482   -2.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2093   -3.2626   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -4.2022   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -4.0656   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -1.6517   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.2867   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -2.8729   -5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -4.4084   -4.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -3.5420   -6.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.6526   -6.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -0.7340   -5.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -1.2495   -4.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    0.2767   -4.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -0.5015   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    1.1546   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    0.5383   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.7615   -3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.5894   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    2.1356   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    1.9445   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -0.9621   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.7421   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.2956   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -2.7331    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -2.5276    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.5428    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -0.7060    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -0.0256    5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    1.3306    4.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.2652    3.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -1.1525    5.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -2.1516    4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -1.7525    5.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.8253    2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.3563    6.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    2.5123    5.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.9266    6.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    3.2427    5.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    3.8718    4.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    3.0083    3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    0.7914    4.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    2.7520    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    3.1910    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    1.7786    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    2.8696    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    0.5217    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    2.1790    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.5666    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -2.1404   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 33  1  0  0  0  0
 11 10  1  0  0  0  0
 24 27  1  1  0  0  0
 24 23  1  0  0  0  0
 17 19  1  1  0  0  0
  3  4  1  0  0  0  0
 10  9  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
 31 32  1  1  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
  6  5  1  0  0  0  0
 24 25  1  0  0  0  0
  5  3  1  0  0  0  0
 24 26  1  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  0  0  0  0
 16 15  1  0  0  0  0
 27 28  2  0  0  0  0
 31 11  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  2  0  0  0  0
 27 73  1  0  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 17 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 33  7  1  0  0  0  0
 33 81  1  1  0  0  0
 33  2  1  0  0  0  0
 16 59  1  6  0  0  0
  7  6  1  0  0  0  0
 23 66  1  6  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  3 38  1  1  0  0  0
  2 37  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 32 78  1  0  0  0  0
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 32 80  1  0  0  0  0
 18 60  1  0  0  0  0
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 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 22 65  1  0  0  0  0
M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -0.3066   -3.5196   -2.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -2.2672   -3.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4543   -2.6420   -4.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4979   -3.4075   -5.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -1.3797   -5.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -0.6197   -4.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.2287   -2.8922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7117    0.2712   -2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.9049   -2.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    1.3874   -1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.2672   -0.6523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0269   -0.0834   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -1.0314   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.8258    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -1.6122    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -0.3955    1.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3774   -0.0594    3.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8991    0.2691    4.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.3458    4.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -1.9560    3.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -2.2946    2.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -2.1474    4.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    1.1738    3.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0666    1.6817    4.7331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1056    1.8739    5.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    3.0279    4.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    0.7234    5.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -0.1431    6.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.3532    2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    1.9835    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    0.7892    0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8767    1.2770    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -1.4482   -2.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2093   -3.2626   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -4.2022   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -4.0656   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -1.6517   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.2867   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -2.8729   -5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -4.4084   -4.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -3.5420   -6.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.6526   -6.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -0.7340   -5.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -1.2495   -4.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    0.2767   -4.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -0.5015   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    1.1546   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    0.5383   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.7615   -3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.5894   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    2.1356   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    1.9445   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -0.9621   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.7421   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.2956   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -2.7331    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -2.5276    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.5428    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -0.7060    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -0.0256    5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    1.3306    4.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.2652    3.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -1.1525    5.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -2.1516    4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -1.7525    5.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.8253    2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.3563    6.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    2.5123    5.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.9266    6.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    3.2427    5.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    3.8718    4.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    3.0083    3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    0.7914    4.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    2.7520    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    3.1910    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    1.7786    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    2.8696    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    0.5217    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    2.1790    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.5666    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -2.1404   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 13 33  1  0
 11 10  1  0
 24 27  1  1
 24 23  1  0
 17 19  1  1
  3  4  1  0
 10  9  1  0
  7  8  1  1
  9  7  1  0
 31 32  1  1
 16 31  1  0
 17 18  1  0
  6  5  1  0
 24 25  1  0
  5  3  1  0
 24 26  1  0
  3  2  1  0
 11 12  1  6
 13 11  1  0
 16 15  1  0
 27 28  2  0
 31 11  1  0
  2  1  1  0
 13 14  2  0
 27 73  1  0
 14 15  1  0
 19 20  1  0
 17 23  1  0
 20 22  1  0
 20 21  2  0
 33  7  1  0
 33 81  1  1
 33  2  1  0
 16 59  1  6
  7  6  1  0
 23 66  1  6
  4 39  1  0
  4 40  1  0
  4 41  1  0
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  3 38  1  1
  2 37  1  6
 10 51  1  0
 10 52  1  0
  9 49  1  0
  9 50  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 19 63  1  0
 19 64  1  0
  8 46  1  0
  8 47  1  0
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 32 78  1  0
 32 79  1  0
 32 80  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 22 65  1  0
M  END


  Mrv1652306192120053D          

 81 84  0  0  0  0            999 V2000
   -0.3066   -3.5196   -2.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -2.2672   -3.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4543   -2.6420   -4.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4979   -3.4075   -5.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -1.3797   -5.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9480   -0.6197   -4.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4545   -0.2287   -2.8922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7117    0.2712   -2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.9049   -2.9865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9335    1.3874   -1.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4203    0.2672   -0.6523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0269   -0.0834   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -1.0314   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.8258    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -1.6122    1.6636 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0044   -0.3955    1.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3774   -0.0594    3.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8991    0.2691    4.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.3458    4.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2343   -1.9560    3.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -2.2946    2.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -2.1474    4.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    1.1738    3.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0666    1.6817    4.7331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1056    1.8739    5.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    3.0279    4.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    0.7234    5.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -0.1431    6.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.3532    2.5632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5152    1.9835    1.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4455    0.7892    0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8767    1.2770    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -1.4482   -2.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2093   -3.2626   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -4.2022   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -4.0656   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -1.6517   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.2867   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -2.8729   -5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -4.4084   -4.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -3.5420   -6.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.6526   -6.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -0.7340   -5.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -1.2495   -4.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    0.2767   -4.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -0.5015   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    1.1546   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    0.5383   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.7615   -3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.5894   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    2.1356   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    1.9445   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -0.9621   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.7421   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.2956   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -2.7331    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -2.5276    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.5428    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -0.7060    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -0.0256    5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    1.3306    4.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.2652    3.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -1.1525    5.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -2.1516    4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -1.7525    5.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.8253    2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.3563    6.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    2.5123    5.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.9266    6.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    3.2427    5.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    3.8718    4.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    3.0083    3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    0.7914    4.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    2.7520    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    3.1910    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    1.7786    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    2.8696    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    0.5217    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    2.1790    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.5666    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -2.1404   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 33  1  0  0  0  0
 11 10  1  0  0  0  0
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 24 23  1  0  0  0  0
 17 19  1  1  0  0  0
  3  4  1  0  0  0  0
 10  9  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
 31 32  1  1  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
  6  5  1  0  0  0  0
 24 25  1  0  0  0  0
  5  3  1  0  0  0  0
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  3  2  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  0  0  0  0
 16 15  1  0  0  0  0
 27 28  2  0  0  0  0
 31 11  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  2  0  0  0  0
 27 73  1  0  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 17 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 33  7  1  0  0  0  0
 33 81  1  1  0  0  0
 33  2  1  0  0  0  0
 16 59  1  6  0  0  0
  7  6  1  0  0  0  0
 23 66  1  6  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
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  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  3 38  1  1  0  0  0
  2 37  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 22 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C1[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])C(C([H])=O)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19-11-13-27(5)15-16-29(7)21(25(27)20(19)2)9-10-23-28(6,17-24(32)33)22(26(3,4)18-31)12-14-30(23,29)8/h9,18-20,22-23,25H,10-17H2,1-8H3,(H,32,33)/t19-,20+,22+,23-,25+,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
CNGWRHCWQIHNMP-IPQOMUISSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.40998766916242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]acetic acid

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.797484362000001

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.556495571277471

> <JCHEM_PKA_STRONGEST_BASIC>
-7.090884232932464

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
134.72469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -0.3066   -3.5196   -2.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -2.2672   -3.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4543   -2.6420   -4.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4979   -3.4075   -5.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -1.3797   -5.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -0.6197   -4.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.2287   -2.8922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7117    0.2712   -2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.9049   -2.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    1.3874   -1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.2672   -0.6523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0269   -0.0834   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -1.0314   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.8258    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -1.6122    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -0.3955    1.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3774   -0.0594    3.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8991    0.2691    4.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.3458    4.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -1.9560    3.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0666    1.6817    4.7331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1056    1.8739    5.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    3.0279    4.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    0.7234    5.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -0.1431    6.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.3532    2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    1.9835    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    0.7892    0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8767    1.2770    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -1.4482   -2.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2093   -3.2626   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -4.2022   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -4.0656   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -1.6517   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.2867   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -2.8729   -5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -4.4084   -4.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -3.5420   -6.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.6526   -6.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -0.7340   -5.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -1.2495   -4.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    0.2767   -4.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -0.5015   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    1.1546   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    0.5383   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.7615   -3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.5894   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    2.1356   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    1.9445   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -0.9621   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.7421   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.2956   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -2.7331    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -2.5276    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.5428    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -0.7060    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -0.0256    5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    1.3306    4.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.2652    3.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -1.1525    5.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -2.1516    4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -1.7525    5.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.8253    2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.3563    6.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    2.5123    5.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.9266    6.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    3.2427    5.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    3.8718    4.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    3.0083    3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    0.7914    4.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    2.7520    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    3.1910    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    1.7786    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    2.8696    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    0.5217    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    2.1790    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.5666    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -2.1404   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 13 33  1  0
 11 10  1  0
 24 27  1  1
 24 23  1  0
 17 19  1  1
  3  4  1  0
 10  9  1  0
  7  8  1  1
  9  7  1  0
 31 32  1  1
 16 31  1  0
 17 18  1  0
  6  5  1  0
 24 25  1  0
  5  3  1  0
 24 26  1  0
  3  2  1  0
 11 12  1  6
 13 11  1  0
 16 15  1  0
 27 28  2  0
 31 11  1  0
  2  1  1  0
 13 14  2  0
 27 73  1  0
 14 15  1  0
 19 20  1  0
 17 23  1  0
 20 22  1  0
 20 21  2  0
 33  7  1  0
 33 81  1  1
 33  2  1  0
 16 59  1  6
  7  6  1  0
 23 66  1  6
  4 39  1  0
  4 40  1  0
  4 41  1  0
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  3 38  1  1
  2 37  1  6
 10 51  1  0
 10 52  1  0
  9 49  1  0
  9 50  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 19 63  1  0
 19 64  1  0
  8 46  1  0
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 32 78  1  0
 32 79  1  0
 32 80  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 25 67  1  0
 25 68  1  0
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 12 53  1  0
 12 54  1  0
 12 55  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 22 65  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      -0.307  -3.520  -2.314  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.819  -2.267  -3.045  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.454  -2.642  -4.411  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.498  -3.408  -5.333  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.929  -1.380  -5.137  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.948  -0.620  -4.306  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.454  -0.229  -2.892  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.712   0.271  -2.132  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.407   0.905  -2.986  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.934   1.387  -1.612  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.420   0.267  -0.652  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.027  -0.083  -1.117  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.245  -1.031  -0.790  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.466  -1.826   0.277  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.939  -1.612   1.664  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.004  -0.396   1.841  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.377  -0.059   3.371  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.899   0.269   4.202  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.967  -1.346   4.057  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.234  -1.956   3.482  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.378  -2.295   2.317  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.217  -2.147   4.388  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.407   1.174   3.371  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.067   1.682   4.733  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.106   1.874   5.911  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.818   3.028   4.556  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.186   0.723   5.134  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.084  -0.143   6.003  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.795   2.353   2.563  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.515   1.984   1.109  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.446   0.789   0.909  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.877   1.277   1.288  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.825  -1.448  -2.156  0.00  0.00           C+0
HETATM   34  H   UNK     0       0.209  -3.263  -1.384  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.129  -4.202  -2.076  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.427  -4.066  -2.914  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.056  -1.652  -3.268  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.325  -3.287  -4.230  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.450  -2.873  -5.455  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.284  -4.408  -4.948  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.939  -3.542  -6.327  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.393  -1.653  -6.093  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.077  -0.734  -5.380  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.844  -1.250  -4.219  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.261   0.277  -4.856  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.489  -0.501  -2.110  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.138   1.155  -2.622  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.507   0.538  -1.094  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.834   1.762  -3.525  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.539   0.589  -3.575  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.144   2.136  -1.762  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.765   1.944  -1.179  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.434  -0.962  -0.608  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.728   0.742  -0.981  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.074  -0.296  -2.187  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.055  -2.733   0.153  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.409  -2.528   1.950  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.812  -1.543   2.317  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.962  -0.706   1.415  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.795  -0.026   5.250  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.147   1.331   4.210  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.785  -0.265   3.855  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.114  -1.153   5.123  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.221  -2.152   4.050  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.047  -1.753   5.277  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.261   0.825   2.768  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.614   2.356   6.755  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.260   2.512   5.639  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.732   0.927   6.305  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.458   3.243   5.422  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.126   3.872   4.460  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.474   3.008   3.678  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.114   0.791   4.537  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.101   2.752   3.047  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.496   3.191   2.507  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.493   1.779   0.667  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.131   2.870   0.589  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.645   0.522   1.107  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.164   2.179   0.741  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.962   1.567   2.333  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.660  -2.140  -1.959  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1   33   37                                             
CONECT    3    4    5    2   38                                             
CONECT    4    3   39   40   41                                             
CONECT    5    6    3   42   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    8    9   33    6                                             
CONECT    8    7   46   47   48                                             
CONECT    9   10    7   49   50                                             
CONECT   10   11    9   51   52                                             
CONECT   11   10   12   13   31                                             
CONECT   12   11   53   54   55                                             
CONECT   13   33   11   14                                                  
CONECT   14   13   15   56                                                  
CONECT   15   16   14   57   58                                             
CONECT   16   17   31   15   59                                             
CONECT   17   16   19   18   23                                             
CONECT   18   17   60   61   62                                             
CONECT   19   17   20   63   64                                             
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   65                                                       
CONECT   23   29   24   17   66                                             
CONECT   24   27   23   25   26                                             
CONECT   25   24   67   68   69                                             
CONECT   26   24   70   71   72                                             
CONECT   27   24   28   73                                                  
CONECT   28   27                                                            
CONECT   29   23   30   74   75                                             
CONECT   30   29   31   76   77                                             
CONECT   31   30   32   16   11                                             
CONECT   32   31   78   79   80                                             
CONECT   33   13    7   81    2                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
   -0.3066   -3.5196   -2.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -2.2672   -3.0447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4543   -2.6420   -4.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4979   -3.4075   -5.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -1.3797   -5.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -0.6197   -4.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.2287   -2.8922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7117    0.2712   -2.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.9049   -2.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    1.3874   -1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.2672   -0.6523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0269   -0.0834   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -1.0314   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.8258    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -1.6122    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -0.3955    1.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3774   -0.0594    3.3714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8991    0.2691    4.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.3458    4.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -1.9560    3.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -2.2946    2.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -2.1474    4.3882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    1.1738    3.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0666    1.6817    4.7331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1056    1.8739    5.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    3.0279    4.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    0.7234    5.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -0.1431    6.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.3532    2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    1.9835    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    0.7892    0.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8767    1.2770    1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -1.4482   -2.1557 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2093   -3.2626   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4269   -4.0656   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555   -1.6517   -3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.2867   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -2.8729   -5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -4.4084   -4.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -3.5420   -6.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.6526   -6.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -0.7340   -5.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -1.2495   -4.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    0.2767   -4.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -0.5015   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1377    1.1546   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    0.5383   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.7615   -3.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7645    1.9445   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -0.9621   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.7421   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -0.2956   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -2.7331    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -2.5276    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.5428    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -0.7060    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -0.0256    5.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    1.3306    4.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.2652    3.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -1.1525    5.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -2.1516    4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -1.7525    5.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    0.8253    2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.3563    6.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596    2.5123    5.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.9266    6.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584    3.2427    5.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    3.8718    4.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    3.0083    3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    0.7914    4.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    2.7520    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    3.1910    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    1.7786    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    2.8696    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449    0.5217    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    2.1790    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.5666    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -2.1404   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 13 33  1  0
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 24 27  1  1
 24 23  1  0
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  3  4  1  0
 10  9  1  0
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  9  7  1  0
 31 32  1  1
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  6  5  1  0
 24 25  1  0
  5  3  1  0
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 19 20  1  0
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 20 21  2  0
 33  7  1  0
 33 81  1  1
 33  2  1  0
 16 59  1  6
  7  6  1  0
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  4 39  1  0
  4 40  1  0
  4 41  1  0
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  6 45  1  0
  5 42  1  0
  5 43  1  0
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  9 49  1  0
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  8 46  1  0
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 26 71  1  0
 26 72  1  0
 12 53  1  0
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  1 34  1  0
  1 35  1  0
  1 36  1  0
 22 65  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
2-[(1R,2R,4AR,4BS,6ar,9R,10S,10ar,12ar)-1,4a,4b,6a,9,10-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]acetate	Generator
2,3-seco-3-Oxours-12-ene-2-Oate	Generator

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

2-[(1R,2R,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]acetic acid

Traditional Name

[(1R,2R,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C1[C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])C(C([H])=O)(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O3/c1-19-11-13-27(5)15-16-29(7)21(25(27)20(19)2)9-10-23-28(6,17-24(32)33)22(26(3,4)18-31)12-14-30(23,29)8/h9,18-20,22-23,25H,10-17H2,1-8H3,(H,32,33)/t19-,20+,22+,23-,25+,27-,28+,29-,30-/m1/s1

InChI Key

CNGWRHCWQIHNMP-IPQOMUISSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Gentiana lutea	JEOL database	Toriumi, Y., et al, Chem. Pharm. Bull. 51, 89 (2003)

Chemical Taxonomy

Classification

Not classified

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	7.02	ALOGPS
logP	6.8	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	134.72 m³·mol⁻¹	ChemAxon
Polarizability	54.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000017

KNApSAcK ID

Not Available

Chemspider ID

9060222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10884954

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Toriumi, Y., et al. (2003). Toriumi, Y., et al, Chem. Pharm. Bull. 51, 89 (2003). Chem. Pharm. Bull..

Showing NP-Card for 2,3-seco-3-oxours-12-en-2-oic acid (NP0026151)

MOL for NP0026151 (2,3-seco-3-oxours-12-en-2-oic acid)

3D MOL for NP0026151 (2,3-seco-3-oxours-12-en-2-oic acid)

3D SDF for NP0026151 (2,3-seco-3-oxours-12-en-2-oic acid)

3D-SDF for NP0026151 (2,3-seco-3-oxours-12-en-2-oic acid)

PDB for NP0026151 (2,3-seco-3-oxours-12-en-2-oic acid)

3D PDB for NP0026151 (2,3-seco-3-oxours-12-en-2-oic acid)

SMILES for NP0026151 (2,3-seco-3-oxours-12-en-2-oic acid)

INCHI for NP0026151 (2,3-seco-3-oxours-12-en-2-oic acid)

Structure for NP0026151 (2,3-seco-3-oxours-12-en-2-oic acid)

3D Structure for NP0026151 (2,3-seco-3-oxours-12-en-2-oic acid)