NP-MRD: Showing NP-Card for ester of 23-hydroxytormentic acid 23-sulfate (NP0034694)

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-20 18:21:03 UTC

Updated at

2021-06-30 00:05:15 UTC

NP-MRD ID

NP0034694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ester of 23-hydroxytormentic acid 23-sulfate

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1078216 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. ester of 23-hydroxytormentic acid 23-sulfate is found in Melissa officinalis and Melissa officinalis. It was first documented in 2009 (Mencherini, T., et al.). Based on a literature review very few articles have been published on CHEMBL1078216.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120213D          

 88 92  0  0  0  0            999 V2000
    0.4598   -6.5050   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -5.8196   -1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8651   -5.9607   -1.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7246   -4.7429   -1.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3686   -4.0559   -0.0282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8970   -5.0005    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -5.8578    1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -4.8895    1.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -2.7115    0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3712   -1.5239   -0.5221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0315   -1.1941    0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0501   -0.6836   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -2.4921    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -2.4799    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -1.2773    2.7658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1560    0.0741    2.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3100    1.3168    3.1503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5643    1.1649    4.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    1.3969    3.6148 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1524    2.7083    4.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5514    2.7397    4.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    3.9242    3.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2832    5.1133    4.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    4.0047    2.9793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5702    4.3792    4.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    5.1484    1.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4203    6.4322    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    7.4608    1.8354 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.3842    7.3851    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    8.7167    2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    6.7946    2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.6164    2.3135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4461    2.5228    1.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5655    1.3368    0.7639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2077   -0.0520    1.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723   -0.4410    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -3.8581    0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0315   -4.3421   -1.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5369   -4.2043   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -3.5698   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -5.9707   -3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -7.5279   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -6.5801   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -6.3974   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -6.1791   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -6.8384   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -4.0205   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -5.0580   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -5.5742    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -2.7926   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -2.5084    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -0.6487   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -1.7450   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.4494   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    0.1386   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.3544   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -3.4193    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -1.2725    2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -1.4393    3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.2821    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    0.1225    4.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.6580    4.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    1.5866    5.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.2671    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    0.5672    4.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    2.8052    5.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.4283    3.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    3.8614    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    4.7974    4.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    4.4031    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    3.6931    5.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    5.3694    4.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    5.1779    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    4.9653    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    6.3594    3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.5699    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    3.4151    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.4647    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    1.3265    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    1.5706   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -0.4688    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    0.2830    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.4125    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -4.5795    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -4.8138    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -4.4948   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -3.1628   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -3.7928   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 24 32  1  0  0  0  0
 17 19  1  0  0  0  0
 37 38  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
  2 38  1  0  0  0  0
 17 32  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  1  0  0  0
 16 15  1  0  0  0  0
 17 18  1  1  0  0  0
 35 11  1  0  0  0  0
 35 36  1  1  0  0  0
 13 14  2  0  0  0  0
 38 39  1  0  0  0  0
 14 15  1  0  0  0  0
  5  6  1  1  0  0  0
 13 11  1  0  0  0  0
  2  1  1  0  0  0  0
 20 22  1  0  0  0  0
 38 40  1  6  0  0  0
 20 19  1  0  0  0  0
 11 12  1  6  0  0  0
 22 24  1  0  0  0  0
 20 21  1  0  0  0  0
 17 16  1  0  0  0  0
 24 26  1  0  0  0  0
 13 37  1  0  0  0  0
 26 27  1  0  0  0  0
 11 10  1  0  0  0  0
 28 27  1  1  0  0  0
 10  9  1  0  0  0  0
 28 31  1  0  0  0  0
  9  5  1  0  0  0  0
  6  8  1  0  0  0  0
 37  5  1  0  0  0  0
  6  7  2  0  0  0  0
 32 33  1  0  0  0  0
 28 29  2  0  0  0  0
 33 34  1  0  0  0  0
 28 30  2  0  0  0  0
 20 66  1  1  0  0  0
 22 68  1  6  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 32 76  1  6  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 16 60  1  6  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 37 84  1  1  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  2 44  1  1  0  0  0
 23 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 40 88  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 21 67  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 31 75  1  0  0  0  0
  8 49  1  0  0  0  0
M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    0.4598   -6.5050   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -5.8196   -1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8651   -5.9607   -1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -4.7429   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -4.0559   -0.0282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8970   -5.0005    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -5.8578    1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -4.8895    1.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -2.7115    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -1.5239   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -1.1941    0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0501   -0.6836   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -2.4921    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -2.4799    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -1.2773    2.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    0.0741    2.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3100    1.3168    3.1503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5643    1.1649    4.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    1.3969    3.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    2.7083    4.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5514    2.7397    4.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    3.9242    3.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2832    5.1133    4.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    4.0047    2.9793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5702    4.3792    4.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    5.1484    1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    6.4322    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    7.4608    1.8354 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.3842    7.3851    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    8.7167    2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    6.7946    2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.6164    2.3135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4461    2.5228    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    1.3368    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.0520    1.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723   -0.4410    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -3.8581    0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0315   -4.3421   -1.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5369   -4.2043   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -3.5698   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -5.9707   -3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -7.5279   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -6.5801   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -6.3974   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -6.1791   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -6.8384   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -4.0205   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -5.0580   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -5.5742    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -2.7926   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -2.5084    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -0.6487   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -1.7450   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.4494   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    0.1386   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.3544   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -3.4193    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -1.2725    2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -1.4393    3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.2821    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    0.1225    4.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.6580    4.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    1.5866    5.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.2671    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    0.5672    4.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    2.8052    5.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.4283    3.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    3.8614    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    4.7974    4.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    4.4031    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    3.6931    5.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    5.3694    4.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    5.1779    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    4.9653    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    6.3594    3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.5699    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    3.4151    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.4647    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    1.3265    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    1.5706   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -0.4688    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    0.2830    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.4125    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -4.5795    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -4.8138    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -4.4948   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -3.1628   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -3.7928   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 16 35  1  0
 24 32  1  0
 17 19  1  0
 37 38  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 38  1  0
 17 32  1  0
 22 23  1  0
 24 25  1  1
 16 15  1  0
 17 18  1  1
 35 11  1  0
 35 36  1  1
 13 14  2  0
 38 39  1  0
 14 15  1  0
  5  6  1  1
 13 11  1  0
  2  1  1  0
 20 22  1  0
 38 40  1  6
 20 19  1  0
 11 12  1  6
 22 24  1  0
 20 21  1  0
 17 16  1  0
 24 26  1  0
 13 37  1  0
 26 27  1  0
 11 10  1  0
 28 27  1  1
 10  9  1  0
 28 31  1  0
  9  5  1  0
  6  8  1  0
 37  5  1  0
  6  7  2  0
 32 33  1  0
 28 29  2  0
 33 34  1  0
 28 30  2  0
 20 66  1  1
 22 68  1  6
 19 64  1  0
 19 65  1  0
 32 76  1  6
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 16 60  1  6
 14 57  1  0
 15 58  1  0
 15 59  1  0
 10 52  1  0
 10 53  1  0
  9 50  1  0
  9 51  1  0
 37 84  1  1
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
  2 44  1  1
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 88  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 21 67  1  0
 26 73  1  0
 26 74  1  0
 31 75  1  0
  8 49  1  0
M  END


  Mrv1652306202120213D          

 88 92  0  0  0  0            999 V2000
    0.4598   -6.5050   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -5.8196   -1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8651   -5.9607   -1.7064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7246   -4.7429   -1.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3686   -4.0559   -0.0282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8970   -5.0005    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -5.8578    1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -4.8895    1.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -2.7115    0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3712   -1.5239   -0.5221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0315   -1.1941    0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0501   -0.6836   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -2.4921    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -2.4799    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -1.2773    2.7658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1560    0.0741    2.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3100    1.3168    3.1503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5643    1.1649    4.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    1.3969    3.6148 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1524    2.7083    4.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5514    2.7397    4.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    3.9242    3.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2832    5.1133    4.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    4.0047    2.9793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5702    4.3792    4.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    5.1484    1.9119 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4203    6.4322    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    7.4608    1.8354 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.3842    7.3851    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    8.7167    2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    6.7946    2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.6164    2.3135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4461    2.5228    1.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5655    1.3368    0.7639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2077   -0.0520    1.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723   -0.4410    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -3.8581    0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0315   -4.3421   -1.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5369   -4.2043   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -3.5698   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -5.9707   -3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -7.5279   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -6.5801   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -6.3974   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -6.1791   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -6.8384   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -4.0205   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -5.0580   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -5.5742    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -2.7926   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -2.5084    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -0.6487   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -1.7450   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.4494   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    0.1386   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.3544   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -3.4193    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -1.2725    2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -1.4393    3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.2821    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    0.1225    4.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.6580    4.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    1.5866    5.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.2671    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    0.5672    4.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    2.8052    5.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.4283    3.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    3.8614    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    4.7974    4.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    4.4031    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    3.6931    5.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    5.3694    4.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    5.1779    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    4.9653    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    6.3594    3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.5699    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    3.4151    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.4647    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    1.3265    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    1.5706   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -0.4688    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    0.2830    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.4125    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -4.5795    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -4.8138    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -4.4948   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -3.1628   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -3.7928   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 24 32  1  0  0  0  0
 17 19  1  0  0  0  0
 37 38  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
  2 38  1  0  0  0  0
 17 32  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  1  0  0  0
 16 15  1  0  0  0  0
 17 18  1  1  0  0  0
 35 11  1  0  0  0  0
 35 36  1  1  0  0  0
 13 14  2  0  0  0  0
 38 39  1  0  0  0  0
 14 15  1  0  0  0  0
  5  6  1  1  0  0  0
 13 11  1  0  0  0  0
  2  1  1  0  0  0  0
 20 22  1  0  0  0  0
 38 40  1  6  0  0  0
 20 19  1  0  0  0  0
 11 12  1  6  0  0  0
 22 24  1  0  0  0  0
 20 21  1  0  0  0  0
 17 16  1  0  0  0  0
 24 26  1  0  0  0  0
 13 37  1  0  0  0  0
 26 27  1  0  0  0  0
 11 10  1  0  0  0  0
 28 27  1  1  0  0  0
 10  9  1  0  0  0  0
 28 31  1  0  0  0  0
  9  5  1  0  0  0  0
  6  8  1  0  0  0  0
 37  5  1  0  0  0  0
  6  7  2  0  0  0  0
 32 33  1  0  0  0  0
 28 29  2  0  0  0  0
 33 34  1  0  0  0  0
 28 30  2  0  0  0  0
 20 66  1  1  0  0  0
 22 68  1  6  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 32 76  1  6  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 16 60  1  6  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 37 84  1  1  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  2 44  1  1  0  0  0
 23 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 39 85  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 40 88  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 21 67  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 31 75  1  0  0  0  0
  8 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[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])O[S](=O)(=O)O[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/C30H48O9S/c1-17-9-12-30(24(33)34)14-13-27(4)18(22(30)29(17,6)35)7-8-21-25(2)15-19(31)23(32)26(3,16-39-40(36,37)38)20(25)10-11-28(21,27)5/h7,17,19-23,31-32,35H,8-16H2,1-6H3,(H,33,34)(H,36,37,38)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
YDJYRDOKNBKUDY-NIZSJLHKSA-N

> <FORMULA>
C30H48O9S

> <MOLECULAR_WEIGHT>
584.77

> <EXACT_MASS>
584.3019043

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.770676511215655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-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>
0.93

> <JCHEM_LOGP>
1.6910479249096386

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.643417791485678

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3763037946291883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0362746208615112

> <JCHEM_POLAR_SURFACE_AREA>
161.58999999999997

> <JCHEM_REFRACTIVITY>
148.43110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    0.4598   -6.5050   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -5.8196   -1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8651   -5.9607   -1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -4.7429   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -4.0559   -0.0282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8970   -5.0005    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -5.8578    1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -4.8895    1.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -2.7115    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -1.5239   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -1.1941    0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0501   -0.6836   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -2.4921    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -2.4799    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -1.2773    2.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    0.0741    2.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3100    1.3168    3.1503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5643    1.1649    4.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    1.3969    3.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    2.7083    4.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5514    2.7397    4.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    3.9242    3.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2832    5.1133    4.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    4.0047    2.9793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5702    4.3792    4.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    5.1484    1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    6.4322    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    7.4608    1.8354 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.3842    7.3851    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    8.7167    2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    6.7946    2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.6164    2.3135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4461    2.5228    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    1.3368    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.0520    1.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723   -0.4410    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -3.8581    0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0315   -4.3421   -1.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5369   -4.2043   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -3.5698   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -5.9707   -3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -7.5279   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -6.5801   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -6.3974   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -6.1791   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -6.8384   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -4.0205   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -5.0580   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -5.5742    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -2.7926   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -2.5084    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -0.6487   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -1.7450   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.4494   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    0.1386   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.3544   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -3.4193    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -1.2725    2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -1.4393    3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.2821    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    0.1225    4.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.6580    4.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    1.5866    5.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.2671    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    0.5672    4.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    2.8052    5.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.4283    3.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    3.8614    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    4.7974    4.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    4.4031    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    3.6931    5.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    5.3694    4.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    5.1779    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    4.9653    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    6.3594    3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.5699    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    3.4151    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.4647    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    1.3265    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    1.5706   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -0.4688    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    0.2830    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.4125    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -4.5795    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -4.8138    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -4.4948   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -3.1628   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -3.7928   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 16 35  1  0
 24 32  1  0
 17 19  1  0
 37 38  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 38  1  0
 17 32  1  0
 22 23  1  0
 24 25  1  1
 16 15  1  0
 17 18  1  1
 35 11  1  0
 35 36  1  1
 13 14  2  0
 38 39  1  0
 14 15  1  0
  5  6  1  1
 13 11  1  0
  2  1  1  0
 20 22  1  0
 38 40  1  6
 20 19  1  0
 11 12  1  6
 22 24  1  0
 20 21  1  0
 17 16  1  0
 24 26  1  0
 13 37  1  0
 26 27  1  0
 11 10  1  0
 28 27  1  1
 10  9  1  0
 28 31  1  0
  9  5  1  0
  6  8  1  0
 37  5  1  0
  6  7  2  0
 32 33  1  0
 28 29  2  0
 33 34  1  0
 28 30  2  0
 20 66  1  1
 22 68  1  6
 19 64  1  0
 19 65  1  0
 32 76  1  6
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 16 60  1  6
 14 57  1  0
 15 58  1  0
 15 59  1  0
 10 52  1  0
 10 53  1  0
  9 50  1  0
  9 51  1  0
 37 84  1  1
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
  2 44  1  1
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 88  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 21 67  1  0
 26 73  1  0
 26 74  1  0
 31 75  1  0
  8 49  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.460  -6.505  -2.461  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.368  -5.820  -1.365  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.865  -5.961  -1.706  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.725  -4.743  -1.368  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.369  -4.056  -0.028  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.897  -5.000   1.064  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.268  -5.858   1.665  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.223  -4.890   1.288  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.136  -2.712   0.068  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.371  -1.524  -0.522  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.032  -1.194   0.203  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.050  -0.684  -0.894  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.459  -2.492   0.797  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.259  -2.480   1.939  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.592  -1.277   2.766  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.156   0.074   2.161  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.310   1.317   3.150  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.564   1.165   4.422  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.795   1.397   3.615  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.152   2.708   4.310  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.551   2.740   4.626  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.842   3.924   3.428  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.283   5.113   4.112  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.350   4.005   2.979  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.570   4.379   4.160  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.233   5.148   1.912  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.420   6.432   2.490  0.00  0.00           O+0
HETATM   28  S   UNK     0       1.488   7.461   1.835  0.00  0.00           S+0
HETATM   29  O   UNK     0       1.384   7.385   0.395  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.381   8.717   2.542  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.888   6.795   2.266  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.021   2.616   2.313  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.446   2.523   1.728  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.565   1.337   0.764  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.208  -0.052   1.371  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.372  -0.441   2.321  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.820  -3.858   0.162  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.032  -4.342  -1.074  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.537  -4.204  -0.790  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.269  -3.570  -2.237  0.00  0.00           O+0
HETATM   41  H   UNK     0       0.394  -5.971  -3.414  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.103  -7.528  -2.627  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.514  -6.580  -2.180  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.187  -6.397  -0.447  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.003  -6.179  -2.773  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.257  -6.838  -1.176  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.648  -4.021  -2.189  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.777  -5.058  -1.373  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.406  -5.574   1.965  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.101  -2.793  -0.452  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.394  -2.508   1.110  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.029  -0.649  -0.537  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.183  -1.745  -1.581  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.191  -1.449  -1.628  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.482   0.139  -1.473  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.912  -0.354  -0.496  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.617  -3.419   2.359  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.678  -1.272   2.917  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.145  -1.439   3.750  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.915   0.282   1.396  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.758   0.123   4.682  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.534   1.658   4.337  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.091   1.587   5.313  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.462   1.267   2.752  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.037   0.567   4.291  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.646   2.805   5.274  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.051   2.428   3.849  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.480   3.861   2.536  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.953   4.797   4.761  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.620   4.403   3.851  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.484   3.693   5.002  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.332   5.369   4.564  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.765   5.178   1.470  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.941   4.965   1.095  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.736   6.359   3.143  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.649   2.570   1.438  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.692   3.415   1.147  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.208   2.465   2.509  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.582   1.327   0.354  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.905   1.571  -0.075  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.326  -0.469   1.786  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.535   0.283   3.116  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.220  -1.413   2.799  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.514  -4.580   0.933  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.843  -4.814   0.066  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.139  -4.495  -1.657  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.812  -3.163  -0.594  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.377  -3.793  -2.929  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3   38    1   44                                             
CONECT    3    4    2   45   46                                             
CONECT    4    5    3   47   48                                             
CONECT    5    4    6    9   37                                             
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6   49                                                       
CONECT    9   10    5   50   51                                             
CONECT   10   11    9   52   53                                             
CONECT   11   35   13   12   10                                             
CONECT   12   11   54   55   56                                             
CONECT   13   14   11   37                                                  
CONECT   14   13   15   57                                                  
CONECT   15   16   14   58   59                                             
CONECT   16   35   15   17   60                                             
CONECT   17   19   32   18   16                                             
CONECT   18   17   61   62   63                                             
CONECT   19   17   20   64   65                                             
CONECT   20   22   19   21   66                                             
CONECT   21   20   67                                                       
CONECT   22   23   20   24   68                                             
CONECT   23   22   69                                                       
CONECT   24   32   25   22   26                                             
CONECT   25   24   70   71   72                                             
CONECT   26   24   27   73   74                                             
CONECT   27   26   28                                                       
CONECT   28   27   31   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   75                                                       
CONECT   32   24   17   33   76                                             
CONECT   33   32   34   77   78                                             
CONECT   34   35   33   79   80                                             
CONECT   35   34   16   11   36                                             
CONECT   36   35   81   82   83                                             
CONECT   37   38   13    5   84                                             
CONECT   38   37    2   39   40                                             
CONECT   39   38   85   86   87                                             
CONECT   40   38   88                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
    0.4598   -6.5050   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -5.8196   -1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8651   -5.9607   -1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -4.7429   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -4.0559   -0.0282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8970   -5.0005    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -5.8578    1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -4.8895    1.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -2.7115    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -1.5239   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -1.1941    0.2032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0501   -0.6836   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -2.4921    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -2.4799    1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -1.2773    2.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    0.0741    2.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3100    1.3168    3.1503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5643    1.1649    4.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    1.3969    3.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    2.7083    4.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5514    2.7397    4.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    3.9242    3.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2832    5.1133    4.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    4.0047    2.9793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5702    4.3792    4.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    5.1484    1.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    6.4322    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    7.4608    1.8354 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.3842    7.3851    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    8.7167    2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    6.7946    2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.6164    2.3135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4461    2.5228    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    1.3368    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -0.0520    1.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723   -0.4410    2.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -3.8581    0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0315   -4.3421   -1.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5369   -4.2043   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -3.5698   -2.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -5.9707   -3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -7.5279   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -6.5801   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -6.3974   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -6.1791   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -6.8384   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475   -4.0205   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772   -5.0580   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -5.5742    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008   -2.7926   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941   -2.5084    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288   -0.6487   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -1.7450   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.4494   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819    0.1386   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -0.3544   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174   -3.4193    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -1.2725    2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -1.4393    3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.2821    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    0.1225    4.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    1.6580    4.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    1.5866    5.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.2671    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    0.5672    4.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    2.8052    5.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.4283    3.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    3.8614    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    4.7974    4.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    4.4031    3.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837    3.6931    5.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    5.3694    4.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    5.1779    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    4.9653    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    6.3594    3.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.5699    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    3.4151    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083    2.4647    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    1.3265    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    1.5706   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3265   -0.4688    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    0.2830    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.4125    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -4.5795    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -4.8138    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -4.4948   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -3.1628   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -3.7928   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 16 35  1  0
 24 32  1  0
 17 19  1  0
 37 38  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2 38  1  0
 17 32  1  0
 22 23  1  0
 24 25  1  1
 16 15  1  0
 17 18  1  1
 35 11  1  0
 35 36  1  1
 13 14  2  0
 38 39  1  0
 14 15  1  0
  5  6  1  1
 13 11  1  0
  2  1  1  0
 20 22  1  0
 38 40  1  6
 20 19  1  0
 11 12  1  6
 22 24  1  0
 20 21  1  0
 17 16  1  0
 24 26  1  0
 13 37  1  0
 26 27  1  0
 11 10  1  0
 28 27  1  1
 10  9  1  0
 28 31  1  0
  9  5  1  0
  6  8  1  0
 37  5  1  0
  6  7  2  0
 32 33  1  0
 28 29  2  0
 33 34  1  0
 28 30  2  0
 20 66  1  1
 22 68  1  6
 19 64  1  0
 19 65  1  0
 32 76  1  6
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 16 60  1  6
 14 57  1  0
 15 58  1  0
 15 59  1  0
 10 52  1  0
 10 53  1  0
  9 50  1  0
  9 51  1  0
 37 84  1  1
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
  2 44  1  1
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 40 88  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 21 67  1  0
 26 73  1  0
 26 74  1  0
 31 75  1  0
  8 49  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₉S

Average Mass

584.7700 Da

Monoisotopic Mass

584.30190 Da

IUPAC Name

(1R,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-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

(1R,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[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])O[S](=O)(=O)O[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/C30H48O9S/c1-17-9-12-30(24(33)34)14-13-27(4)18(22(30)29(17,6)35)7-8-21-25(2)15-19(31)23(32)26(3,16-39-40(36,37)38)20(25)10-11-28(21,27)5/h7,17,19-23,31-32,35H,8-16H2,1-6H3,(H,33,34)(H,36,37,38)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1

InChI Key

YDJYRDOKNBKUDY-NIZSJLHKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Melissa officinalis	LOTUS Database	35616633
Melissa officinalis L.	JEOL database	Mencherini, T., et al, J. Nat. Prod. 72, 1512 (2009)

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
12-hydroxysteroid
Hydroxysteroid
12-beta-hydroxysteroid
Steroid
Alkyl sulfate
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Cyclic alcohol
Organic sulfuric acid or derivatives
Tertiary alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
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	0.93	ALOGPS
logP	1.69	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	148.43 m³·mol⁻¹	ChemAxon
Polarizability	62.77 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

24676374

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44254520

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mencherini, T., et al. (2009). Mencherini, T., et al, J. Nat. Prod. 72, 1512 (2009). J. Nat. Prod..

Showing NP-Card for ester of 23-hydroxytormentic acid 23-sulfate (NP0034694)

MOL for NP0034694 ( ester of 23-hydroxytormentic acid 23-sulfate)

3D MOL for NP0034694 ( ester of 23-hydroxytormentic acid 23-sulfate)

3D SDF for NP0034694 ( ester of 23-hydroxytormentic acid 23-sulfate)

3D-SDF for NP0034694 ( ester of 23-hydroxytormentic acid 23-sulfate)

PDB for NP0034694 ( ester of 23-hydroxytormentic acid 23-sulfate)

3D PDB for NP0034694 ( ester of 23-hydroxytormentic acid 23-sulfate)

SMILES for NP0034694 ( ester of 23-hydroxytormentic acid 23-sulfate)

INCHI for NP0034694 ( ester of 23-hydroxytormentic acid 23-sulfate)

Structure for NP0034694 ( ester of 23-hydroxytormentic acid 23-sulfate)

3D Structure for NP0034694 ( ester of 23-hydroxytormentic acid 23-sulfate)