NP-MRD: Showing NP-Card for 3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid (NP0025271)

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Record Information

Version

2.0

Created at

2021-06-19 17:26:19 UTC

Updated at

2021-06-29 23:50:07 UTC

NP-MRD ID

NP0025271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid

Provided By

JEOL Database JEOL Logo

Description

3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid is found in Hibiscus tiliaceus. 3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid was first documented in 2008 (Li, L., et al.). Based on a literature review very few articles have been published on 3-[(1R,2R,4aR,4bS,5S,6aR,7S,10aR,12aR)-2-[(2R)-1,2-dihydroxypropan-2-yl]-5,7-dihydroxy-1,4a,4b,6a,9,9-hexamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119263D          

 86 89  0  0  0  0            999 V2000
    5.0534   -3.9517   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -2.6447   -0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7820   -2.8664    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -1.4989   -0.8089 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0292   -0.0902   -0.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2258    0.1423    0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.1567   -0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4407    0.2001   -2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    1.5168   -0.2656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6054    1.8340   -0.5384 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3078    3.0899    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    0.7152   -0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5807    0.7007    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -0.6794   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -1.6088   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -1.4857   -1.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6124   -3.0349    1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336   -3.9233    1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -3.1223    3.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.1150    0.1514 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.9972    2.1129   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025    0.2840    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4379    1.8276    2.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.3462   -0.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6007    2.1860    0.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9151    0.9908   -0.6666 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1379   -2.3664   -0.6544 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4124    0.3199   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -0.7097   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5971   -2.4264   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9123   -0.3989   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1119   -1.5480   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -2.3772   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.9297    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.9581    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -3.9727    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    0.9351    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840    3.0446   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    1.4404   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    2.3498   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449    0.4782    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460    2.6358    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6914    0.8880    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    2.5541   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5397    2.0863    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5204   -3.1298   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -2.5064   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0  0  0  0
 18 19  1  6  0  0  0
 18 25  1  0  0  0  0
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M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    5.0534   -3.9517   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -2.6447   -0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7820   -2.8664    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -1.4989   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -0.0902   -0.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2258    0.1423    0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.1567   -0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4407    0.2001   -2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    1.5168   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.8340   -0.5384 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3078    3.0899    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3626   -1.4295   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9123   -0.3989   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    0.8025   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119   -1.5480   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -2.3772   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.9297    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.9581    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -3.9727    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    0.9351    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840    3.0446   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    1.4404   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    2.3498   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449    0.4782    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460    2.6358    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    3.3902    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914    0.8880    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    2.5541   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    3.2445    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    2.0863    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    3.1245   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    1.3068   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    0.6475   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    2.3481   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -0.9204    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -3.1298   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -2.5064   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 18 19  1  6
 18 25  1  0
 14 35  1  0
 12 10  1  0
 10  9  1  0
  9  7  1  0
 35  7  1  0
 26 28  1  1
 26 27  1  0
 17 60  1  1
 20 21  1  0
 35 36  1  0
  7  5  1  0
  5  4  1  0
  4  2  1  0
  2 36  1  0
 29 30  1  0
 25 69  1  1
 17 33  1  0
 12 13  1  1
 25 31  1  0
  2  1  1  6
 31 32  1  0
  2  3  1  0
 32 33  1  0
  5  6  1  0
 29 26  1  0
  7  8  1  6
 17 16  1  0
 33 34  1  6
 33 12  1  0
 21 22  1  0
 14 15  2  0
 22 24  1  0
 15 16  1  0
 22 23  2  0
 14 12  1  0
 35 84  1  1
 17 18  1  0
 10 11  1  0
 18 20  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 29 74  1  0
 29 75  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 28 73  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 30 76  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 10 52  1  6
  9 50  1  0
  9 51  1  0
  5 45  1  6
  4 43  1  0
  4 44  1  0
 36 85  1  0
 36 86  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 24 68  1  0
 11 53  1  0
M  END


  Mrv1652306192119263D          

 86 89  0  0  0  0            999 V2000
    5.0534   -3.9517   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -2.6447   -0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7820   -2.8664    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -1.4989   -0.8089 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0292   -0.0902   -0.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2258    0.1423    0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.1567   -0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4407    0.2001   -2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    1.5168   -0.2656 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6054    1.8340   -0.5384 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3078    3.0899    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    0.7152   -0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5807    0.7007    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -0.6794   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -1.6088   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -1.4857   -1.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7968   -0.2996   -0.4489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3970   -0.1900   -0.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8457   -0.1654   -2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -1.5139   -0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8774   -1.7852    1.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7492   -3.1223    3.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.1150    0.1514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4436    1.4706    0.1950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9972    2.1129   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025    0.2840    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    2.4307    1.3794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4379    1.8276    2.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.3462   -0.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6007    2.1860    0.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6358   -0.9558   -0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4357   -4.7977   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8321   -3.0402    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -2.0201    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -3.7436    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -1.5707   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -1.6382   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613    0.6413   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    0.0156    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    0.3199   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -0.7097   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    1.0388   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    2.3245   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5169    1.9988   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    3.7311   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043    1.6699    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -0.0502    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6521   -2.3772   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.9297    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2171   -3.9727    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    0.9351    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840    3.0446   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    1.4404   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    2.3498   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449    0.4782    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460    2.6358    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    3.3902    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914    0.8880    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    2.5541   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    3.2445    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    2.0863    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    3.1245   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    1.3068   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    0.6475   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    2.3481   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -0.9204    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -3.1298   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -2.5064   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0  0  0  0
 18 19  1  6  0  0  0
 18 25  1  0  0  0  0
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 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
 35  7  1  0  0  0  0
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 17 60  1  1  0  0  0
 20 21  1  0  0  0  0
 35 36  1  0  0  0  0
  7  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
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 29 30  1  0  0  0  0
 25 69  1  1  0  0  0
 17 33  1  0  0  0  0
 12 13  1  1  0  0  0
 25 31  1  0  0  0  0
  2  1  1  6  0  0  0
 31 32  1  0  0  0  0
  2  3  1  0  0  0  0
 32 33  1  0  0  0  0
  5  6  1  0  0  0  0
 29 26  1  0  0  0  0
  7  8  1  6  0  0  0
 17 16  1  0  0  0  0
 33 34  1  6  0  0  0
 33 12  1  0  0  0  0
 21 22  1  0  0  0  0
 14 15  2  0  0  0  0
 22 24  1  0  0  0  0
 15 16  1  0  0  0  0
 22 23  2  0  0  0  0
 14 12  1  0  0  0  0
 35 84  1  1  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 18 20  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 28 73  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 30 76  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 10 52  1  6  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  5 45  1  6  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  6 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 24 68  1  0  0  0  0
 11 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025271

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O6/c1-25(2)14-19-18-8-9-20-26(3,12-11-24(34)35)21(29(6,36)17-31)10-13-28(20,5)30(18,7)23(33)16-27(19,4)22(32)15-25/h8,19-23,31-33,36H,9-17H2,1-7H3,(H,34,35)/t19-,20-,21-,22+,23+,26-,27-,28-,29+,30+/m1/s1

> <INCHI_KEY>
ZLCRNJSNBWNHSP-WSIUABDISA-N

> <FORMULA>
C30H50O6

> <MOLECULAR_WEIGHT>
506.724

> <EXACT_MASS>
506.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.31614763093742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.0202645283333345

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.735780954821632

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.589478732831383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.942377309179405

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
140.3191

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,4aR,4bS,5S,6aR,7S,10aR,12aR)-2-[(2R)-1,2-dihydroxypropan-2-yl]-5,7-dihydroxy-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    5.0534   -3.9517   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -2.6447   -0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7820   -2.8664    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -1.4989   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -0.0902   -0.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2258    0.1423    0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.1567   -0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4407    0.2001   -2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    1.5168   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.8340   -0.5384 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3078    3.0899    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    0.7152   -0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5807    0.7007    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -0.6794   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -1.6088   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -1.4857   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -0.2996   -0.4489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3970   -0.1900   -0.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8457   -0.1654   -2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -1.5139   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8774   -1.7852    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124   -3.0349    1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336   -3.9233    1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -3.1223    3.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.1150    0.1514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4436    1.4706    0.1950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9972    2.1129   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2025    0.2840    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    2.4307    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4379    1.8276    2.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.3462   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    2.1860    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    0.9908   -0.6666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8097    1.3327   -2.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -0.9558   -0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1379   -2.3664   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -4.7977   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -3.8713   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979   -4.1933   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -3.0402    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -2.0201    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129   -3.7436    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -1.5707   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -1.6382   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613    0.6413   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    0.0156    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    0.3199   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -0.7097   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    1.0388   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    2.3245   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    1.5629    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.9988   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    3.7311   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043    1.6699    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -0.0502    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    0.4745    1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -2.5730   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -2.4264   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -1.4295   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728   -0.5312    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -0.9199   -2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123   -0.3989   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    0.8025   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119   -1.5480   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -2.3772   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.9297    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.9581    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -3.9727    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    0.9351    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840    3.0446   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    1.4404   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    2.3498   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449    0.4782    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460    2.6358    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    3.3902    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914    0.8880    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    2.5541   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5397    2.0863    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1483    0.6475   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    2.3481   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -0.9204    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -3.1298   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -2.5064   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
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 12 10  1  0
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  9  7  1  0
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 26 28  1  1
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 29 30  1  0
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 29 26  1  0
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 15 16  1  0
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 11 53  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       5.053  -3.952  -1.004  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.619  -2.645  -0.305  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.782  -2.866   1.212  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.527  -1.499  -0.809  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.029  -0.090  -0.460  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.226   0.142   0.934  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.541   0.157  -0.849  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.441   0.200  -2.396  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.082   1.517  -0.266  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.605   1.834  -0.538  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.308   3.090   0.079  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.598   0.715  -0.064  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.581   0.701   1.497  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.135  -0.679  -0.506  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.316  -1.609  -1.036  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.166  -1.486  -1.209  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.797  -0.300  -0.449  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.397  -0.190  -0.616  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.846  -0.165  -2.097  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.044  -1.514  -0.042  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.877  -1.785   1.457  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.612  -3.035   1.867  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.034  -3.923   1.146  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.749  -3.122   3.206  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.899   1.115   0.151  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.444   1.471   0.195  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.997   2.113  -1.086  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.202   0.284   0.475  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.770   2.431   1.379  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.438   1.828   2.629  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.078   2.346  -0.293  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.601   2.186   0.039  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.915   0.991  -0.667  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.810   1.333  -2.182  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.636  -0.956  -0.247  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.138  -2.366  -0.654  0.00  0.00           C+0
HETATM   37  H   UNK     0       4.436  -4.798  -0.681  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.961  -3.871  -2.092  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.098  -4.193  -0.776  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.832  -3.040   1.474  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.430  -2.020   1.807  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.213  -3.744   1.542  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.627  -1.571  -1.899  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.538  -1.638  -0.405  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.661   0.641  -0.979  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.171   0.016   1.128  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.412   0.320  -2.749  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.824  -0.710  -2.867  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.022   1.039  -2.796  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.703   2.325  -0.678  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.254   1.563   0.817  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.517   1.999  -1.614  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.977   3.731  -0.215  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.304   1.670   1.921  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.106  -0.050   1.899  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.563   0.475   1.924  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.702  -2.573  -1.355  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.597  -2.426  -0.854  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.363  -1.430  -2.283  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.673  -0.531   0.614  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.337  -0.920  -2.702  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.912  -0.399  -2.187  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.705   0.803  -2.578  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.112  -1.548  -0.284  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.652  -2.377  -0.594  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.826  -1.930   1.721  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.285  -0.958   2.043  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.217  -3.973   3.338  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.615   0.935   1.197  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.484   3.045  -1.340  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.953   1.440  -1.943  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.062   2.350  -0.967  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.145   0.478   0.325  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.846   2.636   1.416  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.253   3.390   1.306  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.691   0.888   2.542  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.207   2.554  -1.359  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.422   3.244   0.229  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.540   2.086   1.126  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.098   3.124  -0.216  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.768   1.307  -2.694  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.148   0.648  -2.721  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.429   2.348  -2.337  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.746  -0.920   0.843  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.520  -3.130  -0.162  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.993  -2.506  -1.734  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4   36    1    3                                             
CONECT    3    2   40   41   42                                             
CONECT    4    5    2   43   44                                             
CONECT    5    7    4    6   45                                             
CONECT    6    5   46                                                       
CONECT    7    9   35    5    8                                             
CONECT    8    7   47   48   49                                             
CONECT    9   10    7   50   51                                             
CONECT   10   12    9   11   52                                             
CONECT   11   10   53                                                       
CONECT   12   10   13   33   14                                             
CONECT   13   12   54   55   56                                             
CONECT   14   35   15   12                                                  
CONECT   15   14   16   57                                                  
CONECT   16   17   15   58   59                                             
CONECT   17   60   33   16   18                                             
CONECT   18   19   25   17   20                                             
CONECT   19   18   61   62   63                                             
CONECT   20   21   18   64   65                                             
CONECT   21   20   22   66   67                                             
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   68                                                       
CONECT   25   26   18   69   31                                             
CONECT   26   25   28   27   29                                             
CONECT   27   26   70   71   72                                             
CONECT   28   26   73                                                       
CONECT   29   30   26   74   75                                             
CONECT   30   29   76                                                       
CONECT   31   25   32   77   78                                             
CONECT   32   31   33   79   80                                             
CONECT   33   17   32   34   12                                             
CONECT   34   33   81   82   83                                             
CONECT   35   14    7   36   84                                             
CONECT   36   35    2   85   86                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
    5.0534   -3.9517   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -2.6447   -0.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7820   -2.8664    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -1.4989   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -0.0902   -0.4597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2258    0.1423    0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.1567   -0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4407    0.2001   -2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    1.5168   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.8340   -0.5384 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3078    3.0899    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 53  1  0
M  END

View in JSmol

Synonyms

Value	Source
3-[(1R,2R,4AR,4BS,5S,6ar,7S,10ar,12ar)-2-[(2R)-1,2-dihydroxypropan-2-yl]-5,7-dihydroxy-1,4a,4b,6a,9,9-hexamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoate	Generator

Chemical Formula

C₃₀H₅₀O₆

Average Mass

506.7240 Da

Monoisotopic Mass

506.36074 Da

IUPAC Name

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

Traditional Name

3-[(1R,2R,4aR,4bS,5S,6aR,7S,10aR,12aR)-2-[(2R)-1,2-dihydroxypropan-2-yl]-5,7-dihydroxy-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H50O6/c1-25(2)14-19-18-8-9-20-26(3,12-11-24(34)35)21(29(6,36)17-31)10-13-28(20,5)30(18,7)23(33)16-27(19,4)22(32)15-25/h8,19-23,31-33,36H,9-17H2,1-7H3,(H,34,35)/t19-,20-,21-,22+,23+,26-,27-,28-,29+,30+/m1/s1

InChI Key

ZLCRNJSNBWNHSP-WSIUABDISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Talipariti tiliaceum	JEOL database	Li, L., et al, Phytochem. 69, 511 (2008)

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	3.89	ALOGPS
logP	3.02	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.32 m³·mol⁻¹	ChemAxon
Polarizability	58.32 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24796851

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, L., et al. (2008). Li, L., et al, Phytochem. 69, 511 (2008). Phytochem..

Showing NP-Card for 3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid (NP0025271)

MOL for NP0025271 (3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid)

3D MOL for NP0025271 (3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid)

3D SDF for NP0025271 (3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid)

3D-SDF for NP0025271 (3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid)

PDB for NP0025271 (3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid)

3D PDB for NP0025271 (3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid)

SMILES for NP0025271 (3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid)

INCHI for NP0025271 (3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid)

Structure for NP0025271 (3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid)

3D Structure for NP0025271 (3,4-seco-olean-12-en-4,15alpha,22alpha,24-tetraol-3-oic acid)