NP-MRD: Showing NP-Card for A-nor-22-epi-hippurin-2alpha-carboxylic acid (NP0027201)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 18:53:17 UTC

Updated at

2021-06-29 23:53:11 UTC

NP-MRD ID

NP0027201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

A-nor-22-epi-hippurin-2alpha-carboxylic acid

Provided By

JEOL Database JEOL Logo

Description

A-nor-22-epi-hippurin-2alpha-carboxylic acid is found in Isis hippuris. It was first documented in 2004 (Sheu, J.-H., et al.). Based on a literature review very few articles have been published on (22S,24S)-11beta,20-Dihydroxy-16beta,22:22,25-Diepoxy-A-nor-5alpha-ergostane-2alpha-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120533D          

 78 83  0  0  0  0            999 V2000
   -4.7690    3.3631    4.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    3.3376    3.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2280    2.4632    2.6465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8871    2.9278    2.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8322    2.3403    2.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    2.1666    2.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1467    0.9669    2.4684 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2236    0.1087    1.2057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6876   -1.3500    1.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0611   -1.4505    2.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7151   -2.8357    1.9120 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7337   -3.2732    0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3935   -4.6038    0.1202 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8165   -4.9522   -1.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8459   -4.8583   -2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -4.4463   -2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -5.3078   -3.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -3.9542   -1.5257 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3128   -3.3806   -0.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4169   -4.4013    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.9383   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3941   -1.7452   -0.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6118   -2.6365   -0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -0.2902   -0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1823    0.2714    0.5747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2892   -0.4417    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    1.8275    0.6349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6032    2.5809    0.5900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4622    3.8409   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    1.7790   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    4.3482    2.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    4.6767    3.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0210    5.4069    4.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    5.6203    2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    2.3672    4.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313    4.0547    5.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    3.6627    3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    2.9276    4.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    2.6798    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    1.3996    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    3.0957    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    1.2936    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.4286    3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    0.6125    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -1.9157    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -0.7132    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.1841    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -3.5535    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -2.7838    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -2.5069   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -4.5232    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -5.3763    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -5.9858   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -5.2024   -4.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -4.4502   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827   -3.1541   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -4.6588    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -5.3506    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -4.0345    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -1.3154   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -1.9943   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.4261   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.2260   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.3339   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.4958    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -0.0064    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -0.4159    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    2.2273   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    3.5670   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    4.4910    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    4.4183   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    2.3303   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    4.7874    4.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    5.6763    5.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    6.3205    4.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    6.4936    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    5.1314    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489    5.9782    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  9  1  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 27 25  1  0  0  0  0
 27  6  1  0  0  0  0
  2 32  1  0  0  0  0
 32 31  1  0  0  0  0
  4 31  1  6  0  0  0
 21 22  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 28  1  0  0  0  0
 28 27  1  0  0  0  0
  9  8  1  0  0  0  0
 19 20  1  1  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 24 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 19  1  0  0  0  0
  9 45  1  1  0  0  0
  4  3  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  1  0  0  0
 19 21  1  0  0  0  0
 32 34  1  0  0  0  0
 12 11  1  0  0  0  0
 28 29  1  0  0  0  0
 11 10  1  0  0  0  0
 21 60  1  6  0  0  0
 19 18  1  0  0  0  0
 14 15  1  0  0  0  0
 18 14  1  0  0  0  0
 12 50  1  6  0  0  0
 14 13  1  0  0  0  0
  8 44  1  6  0  0  0
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 25  8  1  0  0  0  0
 15 17  1  0  0  0  0
 10  9  1  0  0  0  0
 28 30  1  6  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  2 38  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 22 61  1  6  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 14 53  1  1  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 27 68  1  6  0  0  0
  6 41  1  6  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  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
 23 62  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 17 54  1  0  0  0  0
 30 72  1  0  0  0  0
M  END

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
   -4.7690    3.3631    4.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    3.3376    3.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2280    2.4632    2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    2.9278    2.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8322    2.3403    2.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    2.1666    2.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1467    0.9669    2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.1087    1.2057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6876   -1.3500    1.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0611   -1.4505    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -2.8357    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -3.2732    0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3935   -4.6038    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -4.9522   -1.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8459   -4.8583   -2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -4.4463   -2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -5.3078   -3.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -3.9542   -1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -3.3806   -0.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4169   -4.4013    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.9383   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3941   -1.7452   -0.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6118   -2.6365   -0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -0.2902   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.2714    0.5747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2892   -0.4417    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    1.8275    0.6349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6032    2.5809    0.5900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4622    3.8409   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    1.7790   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    4.3482    2.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    4.6767    3.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0210    5.4069    4.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    5.6203    2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    2.3672    4.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313    4.0547    5.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    3.6627    3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    2.9276    4.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    2.6798    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    1.3996    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    3.0957    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    1.2936    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.4286    3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    0.6125    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -1.9157    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -0.7132    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.1841    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -3.5535    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -2.7838    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -2.5069   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -4.5232    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -5.3763    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -5.9858   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -5.2024   -4.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -4.4502   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827   -3.1541   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -4.6588    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -5.3506    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -4.0345    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -1.3154   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -1.9943   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.4261   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.2260   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.3339   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.4958    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -0.0064    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -0.4159    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    2.2273   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    3.5670   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    4.4910    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    4.4183   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    2.3303   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    4.7874    4.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    5.6763    5.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    6.3205    4.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    6.4936    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    5.1314    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489    5.9782    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  9  1  0
  3  2  1  0
  8  7  1  0
  7  6  1  0
 27 25  1  0
 27  6  1  0
  2 32  1  0
 32 31  1  0
  4 31  1  6
 21 22  1  0
  6  5  1  0
  5  4  1  0
  4 28  1  0
 28 27  1  0
  9  8  1  0
 19 20  1  1
 25 24  1  0
 25 26  1  1
 24 22  1  0
 22 23  1  0
 12 19  1  0
  9 45  1  1
  4  3  1  0
  2  1  1  0
 32 33  1  1
 19 21  1  0
 32 34  1  0
 12 11  1  0
 28 29  1  0
 11 10  1  0
 21 60  1  6
 19 18  1  0
 14 15  1  0
 18 14  1  0
 12 50  1  6
 14 13  1  0
  8 44  1  6
 13 12  1  0
 15 16  2  0
 25  8  1  0
 15 17  1  0
 10  9  1  0
 28 30  1  6
  3 39  1  0
  3 40  1  0
  2 38  1  1
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
 24 63  1  0
 24 64  1  0
 22 61  1  6
 18 55  1  0
 18 56  1  0
 14 53  1  1
 13 51  1  0
 13 52  1  0
  7 42  1  0
  7 43  1  0
 27 68  1  6
  6 41  1  6
 20 57  1  0
 20 58  1  0
 20 59  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 23 62  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 17 54  1  0
 30 72  1  0
M  END


  Mrv1652306192120533D          

 78 83  0  0  0  0            999 V2000
   -4.7690    3.3631    4.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    3.3376    3.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2280    2.4632    2.6465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8871    2.9278    2.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8322    2.3403    2.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    2.1666    2.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1467    0.9669    2.4684 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2236    0.1087    1.2057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6876   -1.3500    1.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0611   -1.4505    2.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7151   -2.8357    1.9120 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7337   -3.2732    0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3935   -4.6038    0.1202 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8165   -4.9522   -1.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8459   -4.8583   -2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -4.4463   -2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -5.3078   -3.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -3.9542   -1.5257 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3128   -3.3806   -0.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4169   -4.4013    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.9383   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3941   -1.7452   -0.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6118   -2.6365   -0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -0.2902   -0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1823    0.2714    0.5747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2892   -0.4417    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    1.8275    0.6349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6032    2.5809    0.5900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4622    3.8409   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    1.7790   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    4.3482    2.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    4.6767    3.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0210    5.4069    4.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    5.6203    2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    2.3672    4.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313    4.0547    5.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    3.6627    3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    2.9276    4.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    2.6798    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    1.3996    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    3.0957    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    1.2936    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.4286    3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    0.6125    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -1.9157    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -0.7132    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.1841    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -3.5535    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -2.7838    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -2.5069   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -4.5232    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -5.3763    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -5.9858   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -5.2024   -4.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -4.4502   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827   -3.1541   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -4.6588    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -5.3506    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -4.0345    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -1.3154   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -1.9943   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.4261   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.2260   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.3339   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.4958    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -0.0064    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -0.4159    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    2.2273   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    3.5670   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    4.4910    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    4.4183   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    2.3303   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    4.7874    4.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    5.6763    5.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    6.3205    4.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    6.4936    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    5.1314    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489    5.9782    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  9  1  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 27 25  1  0  0  0  0
 27  6  1  0  0  0  0
  2 32  1  0  0  0  0
 32 31  1  0  0  0  0
  4 31  1  6  0  0  0
 21 22  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 28  1  0  0  0  0
 28 27  1  0  0  0  0
  9  8  1  0  0  0  0
 19 20  1  1  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 24 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 19  1  0  0  0  0
  9 45  1  1  0  0  0
  4  3  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  1  0  0  0
 19 21  1  0  0  0  0
 32 34  1  0  0  0  0
 12 11  1  0  0  0  0
 28 29  1  0  0  0  0
 11 10  1  0  0  0  0
 21 60  1  6  0  0  0
 19 18  1  0  0  0  0
 14 15  1  0  0  0  0
 18 14  1  0  0  0  0
 12 50  1  6  0  0  0
 14 13  1  0  0  0  0
  8 44  1  6  0  0  0
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 25  8  1  0  0  0  0
 15 17  1  0  0  0  0
 10  9  1  0  0  0  0
 28 30  1  6  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  2 38  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 22 61  1  6  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 14 53  1  1  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 27 68  1  6  0  0  0
  6 41  1  6  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  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
 23 62  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 17 54  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C6([H])[H])[C@@](O[H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]3([H])[C@@]2(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O6/c1-14-11-28(34-24(14,2)3)27(6,32)22-20(33-28)10-18-17-8-7-16-9-15(23(30)31)12-25(16,4)21(17)19(29)13-26(18,22)5/h14-22,29,32H,7-13H2,1-6H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20-,21+,22-,25-,26-,27+,28-/m0/s1

> <INCHI_KEY>
IKUDQPFFVCXXCD-NBJGWMPISA-N

> <FORMULA>
C28H44O6

> <MOLECULAR_WEIGHT>
476.654

> <EXACT_MASS>
476.313789137

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.599032448716095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,2'S,4S,4'S,7'R,8'R,9'S,11'S,12'S,13'S,15'S,17'S)-7',11'-dihydroxy-4,5,5,7',9',13'-hexamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.7.0.0^{2,9}.0^{4,8}.0^{13,17}]nonadecane]-15'-carboxylic acid

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.4382052366666667

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.855089430467146

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.47009936145302

> <JCHEM_PKA_STRONGEST_BASIC>
-0.310182384334177

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
126.80790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'S,4S,4'S,7'R,8'R,9'S,11'S,12'S,13'S,15'S,17'S)-7',11'-dihydroxy-4,5,5,7',9',13'-hexamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.7.0.0^{2,9}.0^{4,8}.0^{13,17}]nonadecane]-15'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
   -4.7690    3.3631    4.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    3.3376    3.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2280    2.4632    2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    2.9278    2.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8322    2.3403    2.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    2.1666    2.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1467    0.9669    2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.1087    1.2057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6876   -1.3500    1.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0611   -1.4505    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -2.8357    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -3.2732    0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3935   -4.6038    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -4.9522   -1.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8459   -4.8583   -2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -4.4463   -2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -5.3078   -3.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -3.9542   -1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -3.3806   -0.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4169   -4.4013    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.9383   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3941   -1.7452   -0.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6118   -2.6365   -0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -0.2902   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.2714    0.5747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2892   -0.4417    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    1.8275    0.6349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6032    2.5809    0.5900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4622    3.8409   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    1.7790   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    4.3482    2.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    4.6767    3.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0210    5.4069    4.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    5.6203    2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    2.3672    4.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313    4.0547    5.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    3.6627    3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    2.9276    4.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    2.6798    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    1.3996    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    3.0957    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    1.2936    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.4286    3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    0.6125    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -1.9157    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -0.7132    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.1841    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -3.5535    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -2.7838    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -2.5069   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -4.5232    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -5.3763    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -5.9858   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -5.2024   -4.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -4.4502   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827   -3.1541   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -4.6588    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -5.3506    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -4.0345    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -1.3154   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -1.9943   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.4261   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.2260   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.3339   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.4958    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -0.0064    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -0.4159    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    2.2273   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    3.5670   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    4.4910    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    4.4183   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    2.3303   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    4.7874    4.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    5.6763    5.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    6.3205    4.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    6.4936    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    5.1314    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489    5.9782    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  9  1  0
  3  2  1  0
  8  7  1  0
  7  6  1  0
 27 25  1  0
 27  6  1  0
  2 32  1  0
 32 31  1  0
  4 31  1  6
 21 22  1  0
  6  5  1  0
  5  4  1  0
  4 28  1  0
 28 27  1  0
  9  8  1  0
 19 20  1  1
 25 24  1  0
 25 26  1  1
 24 22  1  0
 22 23  1  0
 12 19  1  0
  9 45  1  1
  4  3  1  0
  2  1  1  0
 32 33  1  1
 19 21  1  0
 32 34  1  0
 12 11  1  0
 28 29  1  0
 11 10  1  0
 21 60  1  6
 19 18  1  0
 14 15  1  0
 18 14  1  0
 12 50  1  6
 14 13  1  0
  8 44  1  6
 13 12  1  0
 15 16  2  0
 25  8  1  0
 15 17  1  0
 10  9  1  0
 28 30  1  6
  3 39  1  0
  3 40  1  0
  2 38  1  1
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
 24 63  1  0
 24 64  1  0
 22 61  1  6
 18 55  1  0
 18 56  1  0
 14 53  1  1
 13 51  1  0
 13 52  1  0
  7 42  1  0
  7 43  1  0
 27 68  1  6
  6 41  1  6
 20 57  1  0
 20 58  1  0
 20 59  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 23 62  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 17 54  1  0
 30 72  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.769   3.363   4.457  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.361   3.338   3.882  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.228   2.463   2.647  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.887   2.928   2.092  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.832   2.340   2.877  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.294   2.167   2.022  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.147   0.967   2.468  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.224   0.109   1.206  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.688  -1.350   1.305  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.061  -1.450   2.012  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.715  -2.836   1.912  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.734  -3.273   0.458  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.394  -4.604   0.120  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.817  -4.952  -1.271  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.846  -4.858  -2.373  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.990  -4.446  -2.293  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.368  -5.308  -3.552  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.661  -3.954  -1.526  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.313  -3.381  -0.140  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.417  -4.401   0.608  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.724  -1.938  -0.151  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.394  -1.745  -0.930  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.612  -2.636  -0.473  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.127  -0.290  -0.863  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.182   0.271   0.575  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.289  -0.442   1.392  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.272   1.827   0.635  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.603   2.581   0.590  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.462   3.841  -0.282  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.607   1.779  -0.037  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.859   4.348   2.328  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.790   4.677   3.384  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.021   5.407   4.484  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.826   5.620   2.764  0.00  0.00           C+0
HETATM   35  H   UNK     0      -5.050   2.367   4.816  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.831   4.055   5.303  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.513   3.663   3.712  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.698   2.928   4.658  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.046   2.680   1.950  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.250   1.400   2.900  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.875   3.096   2.010  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.145   1.294   2.779  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.694   0.429   3.308  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.954   0.613   0.549  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.977  -1.916   1.914  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.747  -0.713   1.574  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.954  -1.184   3.070  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.175  -3.554   2.539  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.738  -2.784   2.303  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.298  -2.507  -0.099  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.485  -4.523   0.140  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.122  -5.376   0.848  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.450  -5.986  -1.247  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.124  -5.202  -4.167  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.808  -4.450  -2.002  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.983  -3.154  -2.205  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.530  -4.659   0.021  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.928  -5.351   0.796  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.077  -4.035   1.579  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.449  -1.315  -0.702  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.568  -1.994  -1.983  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.434  -2.426  -0.947  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.121  -0.226  -1.321  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.540   0.334  -1.472  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.071  -1.496   1.574  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.437  -0.006   2.382  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.252  -0.416   0.874  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.417   2.227  -0.124  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.266   3.567  -1.325  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.649   4.491   0.058  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.394   4.418  -0.286  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.400   2.330  -0.158  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.202   4.787   4.867  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.674   5.676   5.321  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.556   6.321   4.096  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.334   6.494   2.319  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.370   5.131   1.948  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.549   5.978   3.503  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3   32    1   38                                             
CONECT    3    2    4   39   40                                             
CONECT    4   31    5   28    3                                             
CONECT    5    6    4                                                       
CONECT    6    7   27    5   41                                             
CONECT    7    8    6   42   43                                             
CONECT    8    7    9   44   25                                             
CONECT    9   21    8   45   10                                             
CONECT   10   11    9   46   47                                             
CONECT   11   12   10   48   49                                             
CONECT   12   19   11   50   13                                             
CONECT   13   14   12   51   52                                             
CONECT   14   15   18   13   53                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   54                                                       
CONECT   18   19   14   55   56                                             
CONECT   19   20   12   21   18                                             
CONECT   20   19   57   58   59                                             
CONECT   21    9   22   19   60                                             
CONECT   22   21   24   23   61                                             
CONECT   23   22   62                                                       
CONECT   24   25   22   63   64                                             
CONECT   25   27   24   26    8                                             
CONECT   26   25   65   66   67                                             
CONECT   27   25    6   28   68                                             
CONECT   28    4   27   29   30                                             
CONECT   29   28   69   70   71                                             
CONECT   30   28   72                                                       
CONECT   31   32    4                                                       
CONECT   32    2   31   33   34                                             
CONECT   33   32   73   74   75                                             
CONECT   34   32   76   77   78                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  166    0
END

RDKit          3D

78 83  0  0  0  0  0  0  0  0999 V2000
   -4.7690    3.3631    4.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613    3.3376    3.8825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2280    2.4632    2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    2.9278    2.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8322    2.3403    2.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    2.1666    2.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1467    0.9669    2.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    0.1087    1.2057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6876   -1.3500    1.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0611   -1.4505    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -2.8357    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -3.2732    0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3935   -4.6038    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -4.9522   -1.2711 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8459   -4.8583   -2.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -4.4463   -2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -5.3078   -3.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -3.9542   -1.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -3.3806   -0.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4169   -4.4013    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.9383   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3941   -1.7452   -0.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6118   -2.6365   -0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -0.2902   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.2714    0.5747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2892   -0.4417    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    1.8275    0.6349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6032    2.5809    0.5900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4622    3.8409   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    1.7790   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    4.3482    2.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    4.6767    3.3838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0210    5.4069    4.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    5.6203    2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504    2.3672    4.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313    4.0547    5.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    3.6627    3.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    2.9276    4.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    2.6798    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501    1.3996    2.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    3.0957    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    1.2936    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.4286    3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    0.6125    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769   -1.9157    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -0.7132    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.1841    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -3.5535    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -2.7838    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -2.5069   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -4.5232    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -5.3763    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -5.9858   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -5.2024   -4.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -4.4502   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827   -3.1541   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -4.6588    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -5.3506    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -4.0345    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -1.3154   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -1.9943   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -2.4261   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.2260   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.3339   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.4958    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -0.0064    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -0.4159    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    2.2273   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    3.5670   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    4.4910    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939    4.4183   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    2.3303   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    4.7874    4.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    5.6763    5.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    6.3205    4.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    6.4936    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    5.1314    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489    5.9782    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  9  1  0
  3  2  1  0
  8  7  1  0
  7  6  1  0
 27 25  1  0
 27  6  1  0
  2 32  1  0
 32 31  1  0
  4 31  1  6
 21 22  1  0
  6  5  1  0
  5  4  1  0
  4 28  1  0
 28 27  1  0
  9  8  1  0
 19 20  1  1
 25 24  1  0
 25 26  1  1
 24 22  1  0
 22 23  1  0
 12 19  1  0
  9 45  1  1
  4  3  1  0
  2  1  1  0
 32 33  1  1
 19 21  1  0
 32 34  1  0
 12 11  1  0
 28 29  1  0
 11 10  1  0
 21 60  1  6
 19 18  1  0
 14 15  1  0
 18 14  1  0
 12 50  1  6
 14 13  1  0
  8 44  1  6
 13 12  1  0
 15 16  2  0
 25  8  1  0
 15 17  1  0
 10  9  1  0
 28 30  1  6
  3 39  1  0
  3 40  1  0
  2 38  1  1
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
 24 63  1  0
 24 64  1  0
 22 61  1  6
 18 55  1  0
 18 56  1  0
 14 53  1  1
 13 51  1  0
 13 52  1  0
  7 42  1  0
  7 43  1  0
 27 68  1  6
  6 41  1  6
 20 57  1  0
 20 58  1  0
 20 59  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 23 62  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 17 54  1  0
 30 72  1  0
M  END

View in JSmol

Synonyms

Value	Source
(22S,24S)-11b,20-Dihydroxy-16b,22:22,25-diepoxy-a-nor-5a-ergostane-2a-carboxylate	Generator
(22S,24S)-11b,20-Dihydroxy-16b,22:22,25-diepoxy-a-nor-5a-ergostane-2a-carboxylic acid	Generator
(22S,24S)-11beta,20-Dihydroxy-16beta,22:22,25-diepoxy-a-nor-5alpha-ergostane-2alpha-carboxylate	Generator
(22S,24S)-11Β,20-dihydroxy-16β,22:22,25-diepoxy-a-nor-5α-ergostane-2α-carboxylate	Generator
(22S,24S)-11Β,20-dihydroxy-16β,22:22,25-diepoxy-a-nor-5α-ergostane-2α-carboxylic acid	Generator

Chemical Formula

C₂₈H₄₄O₆

Average Mass

476.6540 Da

Monoisotopic Mass

476.31379 Da

IUPAC Name

(1'S,2S,2'S,4S,4'S,7'R,8'R,9'S,11'S,12'S,13'S,15'S,17'S)-7',11'-dihydroxy-4,5,5,7',9',13'-hexamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.7.0.0^{2,9}.0^{4,8}.0^{13,17}]nonadecane]-15'-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C6([H])[H])[C@@](O[H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]3([H])[C@@]2(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C28H44O6/c1-14-11-28(34-24(14,2)3)27(6,32)22-20(33-28)10-18-17-8-7-16-9-15(23(30)31)12-25(16,4)21(17)19(29)13-26(18,22)5/h14-22,29,32H,7-13H2,1-6H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20-,21+,22-,25-,26-,27+,28-/m0/s1

InChI Key

IKUDQPFFVCXXCD-NBJGWMPISA-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
Isis hippuris	JEOL database	Sheu, J.-H., et al. Tetrahedron Letts. 45, 6413 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androstane steroids

Alternative Parents

Substituents

Androstane-skeleton
Ketal
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.84	ALOGPS
logP	3.44	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	126.81 m³·mol⁻¹	ChemAxon
Polarizability	54.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

8226251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10050689

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sheu, J.-H., et al. (2004). Sheu, J.-H., et al. Tetrahedron Letts. 45, 6413 (2004). Tetrahedron Lett.

Showing NP-Card for A-nor-22-epi-hippurin-2alpha-carboxylic acid (NP0027201)

MOL for NP0027201 (A-nor-22-epi-hippurin-2alpha-carboxylic acid)

3D MOL for NP0027201 (A-nor-22-epi-hippurin-2alpha-carboxylic acid)

3D SDF for NP0027201 (A-nor-22-epi-hippurin-2alpha-carboxylic acid)

3D-SDF for NP0027201 (A-nor-22-epi-hippurin-2alpha-carboxylic acid)

PDB for NP0027201 (A-nor-22-epi-hippurin-2alpha-carboxylic acid)

3D PDB for NP0027201 (A-nor-22-epi-hippurin-2alpha-carboxylic acid)

SMILES for NP0027201 (A-nor-22-epi-hippurin-2alpha-carboxylic acid)

INCHI for NP0027201 (A-nor-22-epi-hippurin-2alpha-carboxylic acid)

Structure for NP0027201 (A-nor-22-epi-hippurin-2alpha-carboxylic acid)

3D Structure for NP0027201 (A-nor-22-epi-hippurin-2alpha-carboxylic acid)