NP-MRD: Showing NP-Card for 3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid (NP0040029)

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Record Information

Version

1.0

Created at

2021-06-20 22:17:40 UTC

Updated at

2021-06-30 00:13:42 UTC

NP-MRD ID

NP0040029

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid

Provided By

JEOL Database JEOL Logo

Description

3Alpha,29-Dihydroxylupa-20(30)-ene-23,28-dioic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid is found in Schefflera actinophylla. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on 3alpha,29-Dihydroxylupa-20(30)-ene-23,28-dioic acid (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100173D          

 82 86  0  0  0  0            999 V2000
    0.6854    0.7859   -5.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.5155   -5.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.3390   -6.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5268   -0.6711   -7.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -1.3063   -4.4629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1065   -2.0327   -5.1641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3474   -1.8305   -4.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7705   -1.5186   -2.8932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3533   -2.8586   -2.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -3.2908   -2.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -3.6169   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.7771   -1.9388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9574   -0.3071   -0.6792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6871    0.5702   -0.9641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2346    1.9229   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.1533   -2.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4655    0.6708   -2.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2993    1.0056   -1.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4797    1.6869   -0.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    2.2594    1.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1481    1.1423    1.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    3.2855    0.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0645    4.1495    1.7147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0477    4.8878    2.5859 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3735    5.8311    1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    3.9320    3.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7013    3.1257    4.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081    4.7651    3.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    4.5224    5.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    5.7779    3.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    3.0388    2.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2217    2.1183    2.6358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6093    1.5844    1.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2059    0.8260    0.3754 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167   -0.5386    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.5715   -3.2830 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3104    1.3189   -6.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.3762   -5.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -1.5510   -5.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -2.2920   -6.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.5168   -7.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -2.0603   -4.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.6631   -6.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9974   -2.7112   -4.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5506   -1.4164   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6885   -1.2079   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    2.6519   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    1.7952   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    2.3952   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -1.0799   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.1098   -3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    1.5968   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    1.6563   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    0.0853   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    2.6008   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.7351    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.4859    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    0.3078    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    3.9525   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    2.7648    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    4.8790    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    3.5472    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    5.4770    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    6.3936    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    3.7883    5.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    2.6138    4.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    2.3771    4.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    5.9077    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    3.7589    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    2.6747    3.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.2974    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    0.9401    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    2.4514    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -1.1544    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.1333    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -0.4252    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    0.3370   -3.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 16 36  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12  8  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8  9  1  1  0  0  0
 24 25  1  0  0  0  0
 33 34  1  0  0  0  0
  9 10  2  0  0  0  0
 19 34  1  0  0  0  0
  9 11  1  0  0  0  0
 19 18  1  0  0  0  0
 19 60  1  6  0  0  0
 34 14  1  0  0  0  0
 31 74  1  6  0  0  0
 36  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  0  0  0  0
 23 24  1  0  0  0  0
 26 28  1  1  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 36  1  0  0  0  0
 14 15  1  6  0  0  0
 36 82  1  6  0  0  0
 26 27  1  0  0  0  0
  5  2  1  0  0  0  0
 20 21  1  1  0  0  0
  2  1  2  3  0  0  0
 23 22  1  0  0  0  0
  2  3  1  0  0  0  0
 34 35  1  1  0  0  0
 16 55  1  1  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 16 14  1  0  0  0  0
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 26 31  1  0  0  0  0
  3  4  1  0  0  0  0
 25 69  1  0  0  0  0
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  1 37  1  0  0  0  0
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  4 41  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.6854    0.7859   -5.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.5155   -5.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.3390   -6.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -0.6711   -7.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -1.3063   -4.4629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1065   -2.0327   -5.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -1.8305   -4.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -1.5186   -2.8932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3533   -2.8586   -2.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -3.2908   -2.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -3.6169   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.7771   -1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -0.3071   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    0.5702   -0.9641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2346    1.9229   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.1533   -2.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4655    0.6708   -2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    1.0056   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    1.6869   -0.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    2.2594    1.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1481    1.1423    1.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    3.2855    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    4.1495    1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    4.8878    2.5859 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3735    5.8311    1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    3.9320    3.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7013    3.1257    4.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081    4.7651    3.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    4.5224    5.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    5.7779    3.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    3.0388    2.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2217    2.1183    2.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093    1.5844    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.8260    0.3754 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167   -0.5386    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.5715   -3.2830 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3104    1.3189   -6.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.3762   -5.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -1.5510   -5.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -2.2920   -6.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.5168   -7.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -2.0603   -4.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8753   -3.1014   -5.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -2.7112   -4.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -0.9809   -4.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -4.4288   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9414    2.3952   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -1.0799   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.1098   -3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    1.5968   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    1.6563   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    0.0853   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    2.6008   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.7351    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.4859    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    0.3078    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    3.9525   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    2.7648    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    4.8790    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    3.5472    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    5.4770    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    6.3936    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    3.7883    5.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    2.6138    4.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    2.3771    4.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    5.9077    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    3.7589    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    2.6747    3.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.2974    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    0.9401    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    2.4514    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -1.1544    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.1333    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -0.4252    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    0.3370   -3.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 22  1  0
 20 31  1  0
 16 36  1  0
 14 13  1  0
 13 12  1  0
 12  8  1  0
 31 32  1  0
 32 33  1  0
  8  9  1  1
 24 25  1  0
 33 34  1  0
  9 10  2  0
 19 34  1  0
  9 11  1  0
 19 18  1  0
 19 60  1  6
 34 14  1  0
 31 74  1  6
 36  8  1  0
 16 17  1  0
 17 18  1  0
 20 19  1  0
 23 24  1  0
 26 28  1  1
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5 36  1  0
 14 15  1  6
 36 82  1  6
 26 27  1  0
  5  2  1  0
 20 21  1  1
  2  1  2  3
 23 22  1  0
  2  3  1  0
 34 35  1  1
 16 55  1  1
 24 26  1  0
 28 29  2  0
 16 14  1  0
 28 30  1  0
 26 31  1  0
  3  4  1  0
 25 69  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 22 64  1  0
 22 65  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 13 50  1  0
 13 51  1  0
 12 48  1  0
 12 49  1  0
 11 47  1  0
  7 45  1  0
  7 46  1  0
  6 43  1  0
  6 44  1  0
  5 42  1  1
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
 30 73  1  0
  4 41  1  0
M  END


  Mrv1652306212100173D          

 82 86  0  0  0  0            999 V2000
    0.6854    0.7859   -5.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.5155   -5.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.3390   -6.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5268   -0.6711   -7.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -1.3063   -4.4629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1065   -2.0327   -5.1641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3474   -1.8305   -4.2773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7705   -1.5186   -2.8932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3533   -2.8586   -2.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -3.2908   -2.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -3.6169   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.7771   -1.9388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9574   -0.3071   -0.6792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6871    0.5702   -0.9641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2346    1.9229   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.1533   -2.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4655    0.6708   -2.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2993    1.0056   -1.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4797    1.6869   -0.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    2.2594    1.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1481    1.1423    1.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    3.2855    0.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0645    4.1495    1.7147 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0477    4.8878    2.5859 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3735    5.8311    1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    3.9320    3.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7013    3.1257    4.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081    4.7651    3.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    4.5224    5.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    5.7779    3.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    3.0388    2.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2217    2.1183    2.6358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6093    1.5844    1.4623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2059    0.8260    0.3754 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167   -0.5386    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.5715   -3.2830 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3104    1.3189   -6.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.3762   -5.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -1.5510   -5.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -2.2920   -6.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.5168   -7.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -2.0603   -4.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.6631   -6.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -3.1014   -5.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -2.7112   -4.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -0.9809   -4.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -4.4288   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -1.4164   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    0.0813   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    0.2437   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -1.2079   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    2.6519   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    1.7952   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    2.3952   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -1.0799   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.1098   -3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    1.5968   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    1.6563   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    0.0853   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    2.6008   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.7351    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.4859    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    0.3078    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    3.9525   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    2.7648    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    4.8790    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    3.5472    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    5.4770    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    6.3936    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    3.7883    5.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    2.6138    4.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    2.3771    4.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    5.9077    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    3.7589    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    2.6747    3.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.2974    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    0.9401    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    2.4514    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -1.1544    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.1333    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -0.4252    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    0.3370   -3.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 16 36  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12  8  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8  9  1  1  0  0  0
 24 25  1  0  0  0  0
 33 34  1  0  0  0  0
  9 10  2  0  0  0  0
 19 34  1  0  0  0  0
  9 11  1  0  0  0  0
 19 18  1  0  0  0  0
 19 60  1  6  0  0  0
 34 14  1  0  0  0  0
 31 74  1  6  0  0  0
 36  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  0  0  0  0
 23 24  1  0  0  0  0
 26 28  1  1  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 36  1  0  0  0  0
 14 15  1  6  0  0  0
 36 82  1  6  0  0  0
 26 27  1  0  0  0  0
  5  2  1  0  0  0  0
 20 21  1  1  0  0  0
  2  1  2  3  0  0  0
 23 22  1  0  0  0  0
  2  3  1  0  0  0  0
 34 35  1  1  0  0  0
 16 55  1  1  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 16 14  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
  3  4  1  0  0  0  0
 25 69  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  1  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  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
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 11 47  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 42  1  1  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 30 73  1  0  0  0  0
  4 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])O[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-17(16-31)18-8-13-30(25(35)36)15-14-27(3)19(23(18)30)6-7-20-26(2)11-10-22(32)29(5,24(33)34)21(26)9-12-28(20,27)4/h18-23,31-32H,1,6-16H2,2-5H3,(H,33,34)(H,35,36)/t18-,19+,20+,21+,22+,23+,26+,27+,28+,29-,30-/m0/s1

> <INCHI_KEY>
YOTJBGVSVFKNEU-JOPFMIIHSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.692

> <EXACT_MASS>
502.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.168195443689626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-17-hydroxy-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
4.550660522333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.924210622944655

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.320527235408651

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9758507194868096

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
136.1174

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-17-hydroxy-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.6854    0.7859   -5.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.5155   -5.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.3390   -6.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -0.6711   -7.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -1.3063   -4.4629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1065   -2.0327   -5.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -1.8305   -4.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -1.5186   -2.8932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3533   -2.8586   -2.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -3.2908   -2.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -3.6169   -1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.7771   -1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -0.3071   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    0.5702   -0.9641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2346    1.9229   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.1533   -2.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4655    0.6708   -2.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    1.0056   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    1.6869   -0.0174 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    2.2594    1.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1481    1.1423    1.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    3.2855    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    4.1495    1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    4.8878    2.5859 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3735    5.8311    1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    3.9320    3.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7013    3.1257    4.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081    4.7651    3.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    4.5224    5.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    5.7779    3.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    3.0388    2.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2217    2.1183    2.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093    1.5844    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.8260    0.3754 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167   -0.5386    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.5715   -3.2830 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3104    1.3189   -6.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.3762   -5.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747   -1.5510   -5.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -2.2920   -6.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.5168   -7.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474   -2.0603   -4.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.6631   -6.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -3.1014   -5.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -2.7112   -4.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -0.9809   -4.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -4.4288   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -1.4164   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    0.0813   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    0.2437   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -1.2079   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    2.6519   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    1.7952   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    2.3952   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -1.0799   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.1098   -3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    1.5968   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    1.6563   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    0.0853   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    2.6008   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.7351    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.4859    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    0.3078    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    3.9525   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    2.7648    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    4.8790    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    3.5472    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    5.4770    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    6.3936    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    3.7883    5.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    2.6138    4.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    2.3771    4.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    5.9077    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    3.7589    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    2.6747    3.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.2974    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    0.9401    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    2.4514    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -1.1544    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.1333    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -0.4252    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    0.3370   -3.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 22  1  0
 20 31  1  0
 16 36  1  0
 14 13  1  0
 13 12  1  0
 12  8  1  0
 31 32  1  0
 32 33  1  0
  8  9  1  1
 24 25  1  0
 33 34  1  0
  9 10  2  0
 19 34  1  0
  9 11  1  0
 19 18  1  0
 19 60  1  6
 34 14  1  0
 31 74  1  6
 36  8  1  0
 16 17  1  0
 17 18  1  0
 20 19  1  0
 23 24  1  0
 26 28  1  1
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5 36  1  0
 14 15  1  6
 36 82  1  6
 26 27  1  0
  5  2  1  0
 20 21  1  1
  2  1  2  3
 23 22  1  0
  2  3  1  0
 34 35  1  1
 16 55  1  1
 24 26  1  0
 28 29  2  0
 16 14  1  0
 28 30  1  0
 26 31  1  0
  3  4  1  0
 25 69  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 22 64  1  0
 22 65  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 13 50  1  0
 13 51  1  0
 12 48  1  0
 12 49  1  0
 11 47  1  0
  7 45  1  0
  7 46  1  0
  6 43  1  0
  6 44  1  0
  5 42  1  1
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
 30 73  1  0
  4 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.685   0.786  -5.760  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.889  -0.516  -5.481  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.968  -1.339  -6.157  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.527  -0.671  -7.279  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.074  -1.306  -4.463  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.107  -2.033  -5.164  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.347  -1.831  -4.277  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.771  -1.519  -2.893  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.353  -2.859  -2.263  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.224  -3.291  -2.107  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.406  -3.617  -1.895  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.714  -0.777  -1.939  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.957  -0.307  -0.679  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.687   0.570  -0.964  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.235   1.923  -1.535  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.217  -0.153  -2.043  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.466   0.671  -2.376  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.299   1.006  -1.136  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.480   1.687  -0.017  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.348   2.259   1.192  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.148   1.142   1.906  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.389   3.285   0.639  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.064   4.149   1.715  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.048   4.888   2.586  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.373   5.831   1.727  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.011   3.932   3.240  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.701   3.126   4.362  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.908   4.765   3.937  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.466   4.522   5.053  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.401   5.778   3.200  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.351   3.039   2.132  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.222   2.118   2.636  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.609   1.584   1.462  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.206   0.826   0.375  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.617  -0.539   1.007  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.608  -0.572  -3.283  0.00  0.00           C+0
HETATM   37  H   UNK     0       1.310   1.319  -6.472  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.090   1.376  -5.286  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.775  -1.551  -5.449  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.560  -2.292  -6.511  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.792  -0.517  -7.896  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.747  -2.060  -4.035  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.306  -1.663  -6.176  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.875  -3.101  -5.251  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.997  -2.711  -4.302  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.930  -0.981  -4.655  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.998  -4.429  -1.528  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.551  -1.416  -1.631  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.173   0.081  -2.442  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.659   0.244  -0.041  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.688  -1.208  -0.123  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.454   2.652  -1.757  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.791   1.795  -2.466  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.941   2.395  -0.847  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.592  -1.080  -1.601  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.112   0.110  -3.060  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.192   1.597  -2.893  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.116   1.656  -1.464  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.769   0.085  -0.776  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.089   2.601  -0.482  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.632   0.735   2.776  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.120   1.486   2.269  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.382   0.308   1.241  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.900   3.953  -0.082  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.180   2.765   0.086  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.704   4.879   1.202  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.734   3.547   2.335  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.562   5.477   3.354  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.065   6.394   1.323  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.007   3.788   5.182  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.606   2.614   4.037  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.030   2.377   4.795  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.920   5.908   2.368  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.838   3.759   1.474  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.464   2.675   3.285  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.605   1.297   3.247  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.402   0.940   1.861  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.115   2.451   1.027  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.251  -1.154   1.256  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.270  -1.133   0.365  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.135  -0.425   1.957  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.055   0.337  -3.701  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    5    1    3                                                  
CONECT    3    2    4   39   40                                             
CONECT    4    3   41                                                       
CONECT    5    6   36    2   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    8    6   45   46                                             
CONECT    8   12    9   36    7                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   47                                                       
CONECT   12   13    8   48   49                                             
CONECT   13   14   12   50   51                                             
CONECT   14   13   34   15   16                                             
CONECT   15   14   52   53   54                                             
CONECT   16   36   17   55   14                                             
CONECT   17   16   18   56   57                                             
CONECT   18   19   17   58   59                                             
CONECT   19   34   18   60   20                                             
CONECT   20   22   31   19   21                                             
CONECT   21   20   61   62   63                                             
CONECT   22   20   23   64   65                                             
CONECT   23   24   22   66   67                                             
CONECT   24   25   23   26   68                                             
CONECT   25   24   69                                                       
CONECT   26   28   27   24   31                                             
CONECT   27   26   70   71   72                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   73                                                       
CONECT   31   20   32   74   26                                             
CONECT   32   31   33   75   76                                             
CONECT   33   32   34   77   78                                             
CONECT   34   33   19   14   35                                             
CONECT   35   34   79   80   81                                             
CONECT   36   16    8    5   82                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
    0.6854    0.7859   -5.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.5155   -5.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.3390   -6.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -0.6711   -7.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -1.3063   -4.4629 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1481    1.1423    1.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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  4 41  1  0
M  END

View in JSmol

Synonyms

Value	Source
3a,29-Dihydroxylupa-20(30)-ene-23,28-dioate	Generator
3a,29-Dihydroxylupa-20(30)-ene-23,28-dioic acid	Generator
3alpha,29-Dihydroxylupa-20(30)-ene-23,28-dioate	Generator
3Α,29-dihydroxylupa-20(30)-ene-23,28-dioate	Generator
3Α,29-dihydroxylupa-20(30)-ene-23,28-dioic acid	Generator

Chemical Formula

C₃₀H₄₆O₆

Average Mass

502.6920 Da

Monoisotopic Mass

502.32944 Da

IUPAC Name

(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-17-hydroxy-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid

Traditional Name

(1R,2R,5S,8R,9S,10R,13R,14R,17R,18S,19R)-17-hydroxy-8-(3-hydroxyprop-1-en-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])O[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C(=O)O[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C30H46O6/c1-17(16-31)18-8-13-30(25(35)36)15-14-27(3)19(23(18)30)6-7-20-26(2)11-10-22(32)29(5,24(33)34)21(26)9-12-28(20,27)4/h18-23,31-32H,1,6-16H2,2-5H3,(H,33,34)(H,35,36)/t18-,19+,20+,21+,22+,23+,26+,27+,28+,29-,30-/m0/s1

InChI Key

YOTJBGVSVFKNEU-JOPFMIIHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Schefflera actinophylla	JEOL database	Wanas, A. S., et al, Chem. Pharm. Bull. 58, 1596 (2010)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
18-hydroxysteroid
18-oxosteroid
Oxosteroid
Hydroxysteroid
15-hydroxysteroid
Steroid
Beta-hydroxy acid
Hydroxy acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.24	ALOGPS
logP	4.55	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.12 m³·mol⁻¹	ChemAxon
Polarizability	56.17 Å³	ChemAxon
Number of Rings	5	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

49871420

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Wanas, A. S., et al. (2010). Wanas, A. S., et al, Chem. Pharm. Bull. 58, 1596 (2010). Chem. Pharm. Bull..

Showing NP-Card for 3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid (NP0040029)

MOL for NP0040029 (3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid)

3D MOL for NP0040029 (3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid)

3D SDF for NP0040029 (3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid)

3D-SDF for NP0040029 (3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid)

PDB for NP0040029 (3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid)

3D PDB for NP0040029 (3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid)

SMILES for NP0040029 (3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid)

INCHI for NP0040029 (3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid)

Structure for NP0040029 (3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid)

3D Structure for NP0040029 (3alpha-hydroxylup-20(29)-en-30-ol-23,28-dioic acid)