NP-MRD: Showing NP-Card for rubrajaleelic acid (NP0042176)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:54:19 UTC

Updated at

2021-06-30 00:17:07 UTC

NP-MRD ID

NP0042176

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rubrajaleelic acid

Provided By

JEOL Database JEOL Logo

Description

Rubrajaleelic acid is also known as rubrajaleelate. rubrajaleelic acid is found in Plumeria rubra. rubrajaleelic acid was first documented in 2013 (Akhtar, N., et al.). Based on a literature review very few articles have been published on Rubrajaleelic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101543D          

 79 83  0  0  0  0            999 V2000
   -4.3007   -2.7407    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -2.8099   -0.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5495   -3.3987   -0.7248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5186   -3.5427   -2.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2734   -2.1983   -2.9044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0024   -1.4631   -2.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1548   -0.0342   -2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018    0.9352   -2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    0.0881   -4.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -2.1423   -2.9615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4574   -1.3829   -2.5710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2763   -1.1285   -1.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7921   -2.4715   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.7876   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.0941    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.8219    1.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1383    0.3831    0.7522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0786    1.2707    1.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9244    2.7730    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.1581    2.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4104    1.7031    3.4650 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4055    1.4217    4.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.0524    2.8645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8137    1.6329    3.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    1.1650    1.3171 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9240    0.2514    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    2.5915    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    0.6393    0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3539    0.5986   -0.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2184   -0.3091   -1.3129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1945    0.0803   -0.7945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6341    1.3522   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -1.4255   -0.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5899   -3.7105    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   -1.9992    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -2.4849    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -3.5265   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933   -2.7617   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257   -4.3847   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4742   -3.9524   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -4.2607   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543   -1.5649   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -2.3421   -3.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    1.0303   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -2.2054   -4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -3.1782   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.4468   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -1.9339   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.7824   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -2.4379    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -3.3036   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    0.3341    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    1.8860    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720    0.6653    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -0.5909    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    3.1039    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    3.4254    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.0355   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    0.1079    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    1.6773    3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    2.7921    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    1.8488    5.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.0079    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    1.6079    4.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    0.4907    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    0.3660   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.8047    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    2.8347    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    3.3592    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    2.7015   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.4180    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.1835   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    1.5949   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.3159   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.3394   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    1.5994   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    2.2367   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    1.2386   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.7717   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0  0  0  0
 30 31  1  0  0  0  0
 20 21  1  0  0  0  0
 17 31  1  0  0  0  0
 33  2  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 28 25  1  0  0  0  0
 25 23  1  0  0  0  0
 18 28  1  0  0  0  0
 12 13  1  1  0  0  0
 21 23  1  0  0  0  0
 14 12  1  0  0  0  0
 18 17  1  0  0  0  0
 28 29  1  0  0  0  0
 17 16  1  0  0  0  0
 31 12  1  0  0  0  0
  6  7  1  6  0  0  0
 23 24  1  0  0  0  0
 33 14  1  0  0  0  0
 21 22  1  0  0  0  0
 12 11  1  0  0  0  0
 25 26  1  6  0  0  0
 11 10  1  0  0  0  0
 25 27  1  0  0  0  0
 10  6  1  0  0  0  0
 31 32  1  6  0  0  0
 14 15  2  0  0  0  0
 18 19  1  1  0  0  0
 33  6  1  0  0  0  0
  2  1  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  2  0  0  0  0
 29 30  1  0  0  0  0
  7  9  1  0  0  0  0
 24 64  1  0  0  0  0
 28 71  1  1  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 17 55  1  1  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  1  0  0  0
 23 63  1  6  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 33 79  1  1  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  2 37  1  1  0  0  0
 22 62  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  9 44  1  0  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -4.3007   -2.7407    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -2.8099   -0.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5495   -3.3987   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -3.5427   -2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734   -2.1983   -2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024   -1.4631   -2.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1548   -0.0342   -2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018    0.9352   -2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    0.0881   -4.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -2.1423   -2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -1.3829   -2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -1.1285   -1.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7921   -2.4715   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.7876   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.0941    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.8219    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.3831    0.7522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0786    1.2707    1.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9244    2.7730    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.1581    2.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    1.7031    3.4650 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4055    1.4217    4.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.0524    2.8645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8137    1.6329    3.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    1.1650    1.3171 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9240    0.2514    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    2.5915    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    0.6393    0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3539    0.5986   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -0.3091   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.0803   -0.7945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6341    1.3522   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -1.4255   -0.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5899   -3.7105    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   -1.9992    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -2.4849    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -3.5265   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933   -2.7617   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257   -4.3847   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4742   -3.9524   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -4.2607   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543   -1.5649   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -2.3421   -3.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    1.0303   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -2.2054   -4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -3.1782   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.4468   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -1.9339   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.7824   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -2.4379    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -3.3036   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    0.3341    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    1.8860    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720    0.6653    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -0.5909    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    3.1039    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    3.4254    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.0355   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    0.1079    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    1.6773    3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    2.7921    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    1.8488    5.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.0079    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    1.6079    4.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    0.4907    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    0.3660   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.8047    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    2.8347    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    3.3592    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    2.7015   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.4180    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.1835   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    1.5949   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.3159   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.3394   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    1.5994   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    2.2367   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    1.2386   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.7717   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
 30 31  1  0
 20 21  1  0
 17 31  1  0
 33  2  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
 28 25  1  0
 25 23  1  0
 18 28  1  0
 12 13  1  1
 21 23  1  0
 14 12  1  0
 18 17  1  0
 28 29  1  0
 17 16  1  0
 31 12  1  0
  6  7  1  6
 23 24  1  0
 33 14  1  0
 21 22  1  0
 12 11  1  0
 25 26  1  6
 11 10  1  0
 25 27  1  0
 10  6  1  0
 31 32  1  6
 14 15  2  0
 18 19  1  1
 33  6  1  0
  2  1  1  0
 15 16  1  0
  7  8  2  0
 29 30  1  0
  7  9  1  0
 24 64  1  0
 28 71  1  1
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 17 55  1  1
 15 52  1  0
 16 53  1  0
 16 54  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  1
 23 63  1  6
 13 49  1  0
 13 50  1  0
 13 51  1  0
 11 47  1  0
 11 48  1  0
 10 45  1  0
 10 46  1  0
 33 79  1  1
  5 42  1  0
  5 43  1  0
  4 40  1  0
  4 41  1  0
  3 38  1  0
  3 39  1  0
  2 37  1  1
 22 62  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  9 44  1  0
M  END


  Mrv1652306212101543D          

 79 83  0  0  0  0            999 V2000
   -4.3007   -2.7407    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -2.8099   -0.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5495   -3.3987   -0.7248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5186   -3.5427   -2.2373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2734   -2.1983   -2.9044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0024   -1.4631   -2.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1548   -0.0342   -2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018    0.9352   -2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    0.0881   -4.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -2.1423   -2.9615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4574   -1.3829   -2.5710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2763   -1.1285   -1.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7921   -2.4715   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.7876   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.0941    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.8219    1.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1383    0.3831    0.7522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0786    1.2707    1.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9244    2.7730    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.1581    2.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4104    1.7031    3.4650 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4055    1.4217    4.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.0524    2.8645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8137    1.6329    3.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    1.1650    1.3171 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9240    0.2514    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    2.5915    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    0.6393    0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3539    0.5986   -0.8351 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2184   -0.3091   -1.3129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1945    0.0803   -0.7945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6341    1.3522   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -1.4255   -0.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5899   -3.7105    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   -1.9992    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -2.4849    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -3.5265   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933   -2.7617   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257   -4.3847   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4742   -3.9524   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -4.2607   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543   -1.5649   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -2.3421   -3.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    1.0303   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -2.2054   -4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -3.1782   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.4468   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -1.9339   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.7824   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -2.4379    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -3.3036   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    0.3341    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    1.8860    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720    0.6653    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -0.5909    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    3.1039    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    3.4254    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.0355   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    0.1079    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    1.6773    3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    2.7921    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    1.8488    5.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.0079    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    1.6079    4.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    0.4907    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    0.3660   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.8047    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    2.8347    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    3.3592    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    2.7015   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.4180    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.1835   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    1.5949   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.3159   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.3394   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    1.5994   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    2.2367   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    1.2386   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.7717   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0  0  0  0
 30 31  1  0  0  0  0
 20 21  1  0  0  0  0
 17 31  1  0  0  0  0
 33  2  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 28 25  1  0  0  0  0
 25 23  1  0  0  0  0
 18 28  1  0  0  0  0
 12 13  1  1  0  0  0
 21 23  1  0  0  0  0
 14 12  1  0  0  0  0
 18 17  1  0  0  0  0
 28 29  1  0  0  0  0
 17 16  1  0  0  0  0
 31 12  1  0  0  0  0
  6  7  1  6  0  0  0
 23 24  1  0  0  0  0
 33 14  1  0  0  0  0
 21 22  1  0  0  0  0
 12 11  1  0  0  0  0
 25 26  1  6  0  0  0
 11 10  1  0  0  0  0
 25 27  1  0  0  0  0
 10  6  1  0  0  0  0
 31 32  1  6  0  0  0
 14 15  2  0  0  0  0
 18 19  1  1  0  0  0
 33  6  1  0  0  0  0
  2  1  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  2  0  0  0  0
 29 30  1  0  0  0  0
  7  9  1  0  0  0  0
 24 64  1  0  0  0  0
 28 71  1  1  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 17 55  1  1  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  1  0  0  0
 23 63  1  6  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 33 79  1  1  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  2 37  1  1  0  0  0
 22 62  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  9 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042176

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[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/C29H46O4/c1-17-8-7-12-29(24(32)33)15-14-27(5)18(22(17)29)9-10-21-26(4)16-19(30)23(31)25(2,3)20(26)11-13-28(21,27)6/h9,17,19-23,30-31H,7-8,10-16H2,1-6H3,(H,32,33)/t17-,19+,20-,21+,22-,23-,26-,27+,28+,29-/m0/s1

> <INCHI_KEY>
GZCGDKJQYYABSE-YVXOKBPZSA-N

> <FORMULA>
C29H46O4

> <MOLECULAR_WEIGHT>
458.683

> <EXACT_MASS>
458.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.5728394467838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.219882706333335

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627313693531764

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7179963057803604

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1598164618201263

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
130.5109

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -4.3007   -2.7407    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -2.8099   -0.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5495   -3.3987   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -3.5427   -2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734   -2.1983   -2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024   -1.4631   -2.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1548   -0.0342   -2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018    0.9352   -2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    0.0881   -4.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -2.1423   -2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -1.3829   -2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -1.1285   -1.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7921   -2.4715   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.7876   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.0941    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.8219    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.3831    0.7522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0786    1.2707    1.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9244    2.7730    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.1581    2.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    1.7031    3.4650 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4055    1.4217    4.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.0524    2.8645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8137    1.6329    3.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    1.1650    1.3171 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9240    0.2514    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    2.5915    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    0.6393    0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3539    0.5986   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -0.3091   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.0803   -0.7945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6341    1.3522   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -1.4255   -0.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5899   -3.7105    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   -1.9992    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -2.4849    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -3.5265   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933   -2.7617   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257   -4.3847   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4742   -3.9524   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -4.2607   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543   -1.5649   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -2.3421   -3.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    1.0303   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -2.2054   -4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -3.1782   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.4468   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -1.9339   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.7824   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -2.4379    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -3.3036   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    0.3341    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    1.8860    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720    0.6653    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -0.5909    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    3.1039    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    3.4254    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.0355   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    0.1079    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    1.6773    3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    2.7921    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    1.8488    5.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.0079    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    1.6079    4.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    0.4907    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    0.3660   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.8047    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    2.8347    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    3.3592    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    2.7015   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.4180    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.1835   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    1.5949   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.3159   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.3394   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    1.5994   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    2.2367   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    1.2386   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.7717   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
 30 31  1  0
 20 21  1  0
 17 31  1  0
 33  2  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
 28 25  1  0
 25 23  1  0
 18 28  1  0
 12 13  1  1
 21 23  1  0
 14 12  1  0
 18 17  1  0
 28 29  1  0
 17 16  1  0
 31 12  1  0
  6  7  1  6
 23 24  1  0
 33 14  1  0
 21 22  1  0
 12 11  1  0
 25 26  1  6
 11 10  1  0
 25 27  1  0
 10  6  1  0
 31 32  1  6
 14 15  2  0
 18 19  1  1
 33  6  1  0
  2  1  1  0
 15 16  1  0
  7  8  2  0
 29 30  1  0
  7  9  1  0
 24 64  1  0
 28 71  1  1
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 17 55  1  1
 15 52  1  0
 16 53  1  0
 16 54  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  1
 23 63  1  6
 13 49  1  0
 13 50  1  0
 13 51  1  0
 11 47  1  0
 11 48  1  0
 10 45  1  0
 10 46  1  0
 33 79  1  1
  5 42  1  0
  5 43  1  0
  4 40  1  0
  4 41  1  0
  3 38  1  0
  3 39  1  0
  2 37  1  1
 22 62  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  9 44  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      -4.301  -2.741   1.335  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.234  -2.810  -0.196  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.550  -3.399  -0.725  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.519  -3.543  -2.237  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.273  -2.198  -2.904  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.002  -1.463  -2.411  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.155  -0.034  -2.952  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.602   0.935  -2.360  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.824   0.088  -4.255  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.729  -2.142  -2.962  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.457  -1.383  -2.571  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.276  -1.129  -1.043  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.792  -2.471  -0.419  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.619  -0.788  -0.361  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.681   0.094   0.658  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.525   0.822   1.273  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.138   0.383   0.752  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.079   1.271   1.283  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.924   2.773   0.935  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.127   1.158   2.837  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.410   1.703   3.465  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.406   1.422   4.874  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.662   1.052   2.865  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.814   1.633   3.490  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.751   1.165   1.317  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   0.251   0.862  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.130   2.591   0.872  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.400   0.639   0.706  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.354   0.599  -0.835  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.218  -0.309  -1.313  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.195   0.080  -0.795  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.634   1.352  -1.586  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.931  -1.426  -0.855  0.00  0.00           C+0
HETATM   34  H   UNK     0      -4.590  -3.711   1.755  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.035  -1.999   1.667  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.329  -2.485   1.767  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.449  -3.527  -0.451  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.393  -2.762  -0.430  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.726  -4.385  -0.278  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.474  -3.952  -2.585  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.745  -4.261  -2.531  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.154  -1.565  -2.726  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.229  -2.342  -3.992  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.009   1.030  -4.451  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.769  -2.205  -4.057  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.657  -3.178  -2.614  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.473  -0.447  -3.131  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.591  -1.934  -2.960  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.186  -2.782  -0.792  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.744  -2.438   0.674  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.451  -3.304  -0.672  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.649   0.334   1.098  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.703   1.886   1.102  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.572   0.665   2.357  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.044  -0.591   1.226  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.115   3.104   0.935  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.415   3.425   1.660  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.349   3.035  -0.035  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.016   0.108   3.141  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.271   1.677   3.288  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.475   2.792   3.385  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.615   1.849   5.249  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.672  -0.008   3.152  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.615   1.608   4.447  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.850   0.491   1.398  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.144   0.366  -0.204  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.701  -0.805   1.050  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.159   2.835   1.162  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.500   3.359   1.322  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.075   2.701  -0.216  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.370  -0.418   1.020  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.282   0.184  -1.239  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.258   1.595  -1.274  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.489  -1.316  -0.987  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.228  -0.339  -2.409  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.689   1.599  -1.440  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.063   2.237  -1.317  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.472   1.239  -2.663  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.755  -0.772  -0.526  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2   33    3    1   37                                             
CONECT    3    4    2   38   39                                             
CONECT    4    5    3   40   41                                             
CONECT    5    6    4   42   43                                             
CONECT    6    5    7   10   33                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   44                                                       
CONECT   10   11    6   45   46                                             
CONECT   11   12   10   47   48                                             
CONECT   12   13   14   31   11                                             
CONECT   13   12   49   50   51                                             
CONECT   14   12   33   15                                                  
CONECT   15   14   16   52                                                  
CONECT   16   17   15   53   54                                             
CONECT   17   31   18   16   55                                             
CONECT   18   20   28   17   19                                             
CONECT   19   18   56   57   58                                             
CONECT   20   18   21   59   60                                             
CONECT   21   20   23   22   61                                             
CONECT   22   21   62                                                       
CONECT   23   25   21   24   63                                             
CONECT   24   23   64                                                       
CONECT   25   28   23   26   27                                             
CONECT   26   25   65   66   67                                             
CONECT   27   25   68   69   70                                             
CONECT   28   25   18   29   71                                             
CONECT   29   28   30   72   73                                             
CONECT   30   31   29   74   75                                             
CONECT   31   30   17   12   32                                             
CONECT   32   31   76   77   78                                             
CONECT   33    2   14    6   79                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
   -4.3007   -2.7407    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340   -2.8099   -0.1961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5495   -3.3987   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -3.5427   -2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734   -2.1983   -2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024   -1.4631   -2.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1548   -0.0342   -2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6018    0.9352   -2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    0.0881   -4.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -2.1423   -2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -1.3829   -2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -1.1285   -1.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7921   -2.4715   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.7876   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814    0.0941    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.8219    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.3831    0.7522 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0786    1.2707    1.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9244    2.7730    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.1581    2.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    1.7031    3.4650 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4055    1.4217    4.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    1.0524    2.8645 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8137    1.6329    3.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    1.1650    1.3171 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9240    0.2514    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    2.5915    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    0.6393    0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3539    0.5986   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -0.3091   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.0803   -0.7945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6341    1.3522   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -1.4255   -0.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5899   -3.7105    1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346   -1.9992    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -2.4849    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -3.5265   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933   -2.7617   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257   -4.3847   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4742   -3.9524   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -4.2607   -2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543   -1.5649   -2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -2.3421   -3.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    1.0303   -4.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -2.2054   -4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -3.1782   -2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -0.4468   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -1.9339   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.7824   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -2.4379    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -3.3036   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    0.3341    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    1.8860    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720    0.6653    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -0.5909    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152    3.1039    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    3.4254    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.0355   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    0.1079    3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    1.6773    3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    2.7921    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    1.8488    5.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.0079    3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    1.6079    4.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    0.4907    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    0.3660   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.8047    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    2.8347    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    3.3592    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    2.7015   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.4180    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.1835   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    1.5949   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.3159   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.3394   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    1.5994   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    2.2367   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    1.2386   -2.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546   -0.7717   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
 30 31  1  0
 20 21  1  0
 17 31  1  0
 33  2  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
 28 25  1  0
 25 23  1  0
 18 28  1  0
 12 13  1  1
 21 23  1  0
 14 12  1  0
 18 17  1  0
 28 29  1  0
 17 16  1  0
 31 12  1  0
  6  7  1  6
 23 24  1  0
 33 14  1  0
 21 22  1  0
 12 11  1  0
 25 26  1  6
 11 10  1  0
 25 27  1  0
 10  6  1  0
 31 32  1  6
 14 15  2  0
 18 19  1  1
 33  6  1  0
  2  1  1  0
 15 16  1  0
  7  8  2  0
 29 30  1  0
  7  9  1  0
 24 64  1  0
 28 71  1  1
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 17 55  1  1
 15 52  1  0
 16 53  1  0
 16 54  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  1
 23 63  1  6
 13 49  1  0
 13 50  1  0
 13 51  1  0
 11 47  1  0
 11 48  1  0
 10 45  1  0
 10 46  1  0
 33 79  1  1
  5 42  1  0
  5 43  1  0
  4 40  1  0
  4 41  1  0
  3 38  1  0
  3 39  1  0
  2 37  1  1
 22 62  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  9 44  1  0
M  END

View in JSmol

Synonyms

Value	Source
Rubrajaleelate	Generator

Chemical Formula

C₂₉H₄₆O₄

Average Mass

458.6830 Da

Monoisotopic Mass

458.33961 Da

IUPAC Name

(1S,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(1S,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[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/C29H46O4/c1-17-8-7-12-29(24(32)33)15-14-27(5)18(22(17)29)9-10-21-26(4)16-19(30)23(31)25(2,3)20(26)11-13-28(21,27)6/h9,17,19-23,30-31H,7-8,10-16H2,1-6H3,(H,32,33)/t17-,19+,20-,21+,22-,23-,26-,27+,28+,29-/m0/s1

InChI Key

GZCGDKJQYYABSE-YVXOKBPZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Plumeria rubra	JEOL database	Akhtar, N., et al, Phytochem. Lett. 6, 291(2013)

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	5.57	ALOGPS
logP	5.22	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	130.51 m³·mol⁻¹	ChemAxon
Polarizability	53.57 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

102202713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Akhtar, N., et al. (2013). Akhtar, N., et al, Phytochem. Lett. 6, 291(2013) . Phytochem..

Showing NP-Card for rubrajaleelic acid (NP0042176)

MOL for NP0042176 (rubrajaleelic acid)

3D MOL for NP0042176 (rubrajaleelic acid)

3D SDF for NP0042176 (rubrajaleelic acid)

3D-SDF for NP0042176 (rubrajaleelic acid)

PDB for NP0042176 (rubrajaleelic acid)

3D PDB for NP0042176 (rubrajaleelic acid)

SMILES for NP0042176 (rubrajaleelic acid)

INCHI for NP0042176 (rubrajaleelic acid)

Structure for NP0042176 (rubrajaleelic acid)

3D Structure for NP0042176 (rubrajaleelic acid)