NP-MRD: Showing NP-Card for ilhabelanol (NP0030215)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:37:45 UTC

Updated at

2021-06-29 23:58:03 UTC

NP-MRD ID

NP0030215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ilhabelanol

Provided By

JEOL Database JEOL Logo

Description

Ilhabelanol belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. ilhabelanol is found in Callyspongia sp. ilhabelanol was first documented in 2006 (PMID: 17080994). Based on a literature review very few articles have been published on Ilhabelanol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123373D          

103105  0  0  0  0            999 V2000
    3.4224    4.8763   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    3.6312   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    3.7606    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.6239    0.4811 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1406    1.3185    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274    1.0540   -0.3354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6273    0.9763   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -0.2781   -0.0141 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0199   -1.4473    0.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0959   -1.1367    1.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2058    0.1114    1.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4397    0.4618    2.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.1987    0.1855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0343   -1.1806    0.6503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0245   -1.5271   -0.5094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7747   -2.9644   -1.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3326   -3.1481   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -3.9373   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -3.2735   -2.2434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1995   -3.0095   -1.9176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4084   -1.5636   -1.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9102   -1.1046   -1.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5155   -1.1635   -2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8175   -1.9744   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794    0.3766   -0.9499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2006    0.6819    0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7413    0.2413    0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5530   -1.2640   -0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9635   -2.1175    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    2.2584   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3345    2.1724   -1.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7373    2.6707   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    3.8090   -1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    4.3165   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    5.4261   -2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343    6.4773   -3.0860 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.8702    5.7105   -4.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    6.9256   -2.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    7.5317   -3.3479 O   0  5  0  0  0  1  0  0  0  0  0  0
    8.3057    3.6561   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    2.5040    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    1.9965   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.8551    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310   -0.1818    1.2902 S   0  0  2  0  0  6  0  0  0  0  0  0
    8.0735   -0.5906    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -1.2682    1.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    0.5827    2.4861 O   0  5  0  0  0  1  0  0  0  0  0  0
   -0.1045   -3.2282   -7.0531 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -0.5113   -2.2197   -9.2970 Na  0  3  0  0  0 15  0  0  0  0  0  0
    2.8851    5.7759   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    4.8226    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    5.0210   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    4.7529    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    2.5071   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    2.9166    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    1.5266    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.9159   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.1909   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    0.7445   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.1348    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.5692   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -1.7110   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.3291    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.0210    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -0.9783    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.8353    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -0.4168    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    1.2274    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.7303   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -0.5984   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -2.0939    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -0.7180    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -0.8355   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -3.1213   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -2.3859   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -4.1316   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -4.7918   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -2.6709   -3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -4.3265   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699   -3.1964   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569   -3.7387   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -0.9322   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016   -0.6843   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540   -2.1928   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787   -0.6451   -3.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8682   -1.6818   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5970   -1.8796    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7504   -3.0337   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0240    0.6841   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798    1.0142   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6886    0.2201    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308    1.7630    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.8589   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    0.4850    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -3.1516    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -2.1527    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -1.7169    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    2.1511    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    1.1390   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    2.7006   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855    4.2980   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018    4.0351   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299    2.0165    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  6  0  0  0
 16 18  1  1  0  0  0
 11 13  1  6  0  0  0
  6  7  1  6  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
 13 14  1  0  0  0  0
 32 33  2  0  0  0  0
  9  8  1  0  0  0  0
 33 34  1  0  0  0  0
 15 14  1  0  0  0  0
 34 40  2  0  0  0  0
 15 28  1  0  0  0  0
 40 41  1  0  0  0  0
 10 11  1  0  0  0  0
 41 42  2  0  0  0  0
 42 32  1  0  0  0  0
 11  5  1  0  0  0  0
 42 43  1  0  0  0  0
  6  8  1  0  0  0  0
 43 44  1  0  0  0  0
 15 16  1  0  0  0  0
 44 47  1  1  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 44 45  2  0  0  0  0
 19 16  1  0  0  0  0
 44 46  2  0  0  0  0
 21 28  1  0  0  0  0
 34 35  1  0  0  0  0
  6 30  1  0  0  0  0
 35 36  1  0  0  0  0
  5  4  1  0  0  0  0
 36 39  1  6  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
 36 37  2  0  0  0  0
  2 30  1  0  0  0  0
 36 38  2  0  0  0  0
  6  5  1  0  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
  5 56  1  1  0  0  0
 28 27  1  0  0  0  0
 16 17  1  0  0  0  0
 27 26  1  0  0  0  0
 22 24  1  0  0  0  0
 26 25  1  0  0  0  0
 21 82  1  6  0  0  0
 25 22  1  0  0  0  0
  2  1  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  1  1  0  0  0
  9 62  1  0  0  0  0
  9 63  1  0  0  0  0
 10 64  1  0  0  0  0
 10 65  1  0  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  3 53  1  0  0  0  0
 30 98  1  1  0  0  0
 31 99  1  0  0  0  0
 31100  1  0  0  0  0
 13 69  1  0  0  0  0
 13 70  1  0  0  0  0
 14 71  1  0  0  0  0
 14 72  1  0  0  0  0
 15 73  1  6  0  0  0
 20 80  1  0  0  0  0
 20 81  1  0  0  0  0
 19 78  1  0  0  0  0
 19 79  1  0  0  0  0
 27 93  1  0  0  0  0
 27 94  1  0  0  0  0
 26 91  1  0  0  0  0
 26 92  1  0  0  0  0
 25 89  1  0  0  0  0
 25 90  1  0  0  0  0
 23 83  1  0  0  0  0
 23 84  1  0  0  0  0
 23 85  1  0  0  0  0
 18 77  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
 33101  1  0  0  0  0
 40102  1  0  0  0  0
 41103  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 12 68  1  0  0  0  0
 17 74  1  0  0  0  0
 17 75  1  0  0  0  0
 17 76  1  0  0  0  0
 24 86  1  0  0  0  0
 24 87  1  0  0  0  0
 24 88  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
 29 95  1  0  0  0  0
 29 96  1  0  0  0  0
 29 97  1  0  0  0  0
M  CHG  4  39  -1  47  -1  48   1  49   1
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
    3.4224    4.8763   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    3.6312   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    3.7606    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.6239    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    1.3185    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274    1.0540   -0.3354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6273    0.9763   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -0.2781   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -1.4473    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -1.1367    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.1114    1.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4397    0.4618    2.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.1987    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -1.1806    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245   -1.5271   -0.5094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7747   -2.9644   -1.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3326   -3.1481   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -3.9373   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -3.2735   -2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -3.0095   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -1.5636   -1.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9102   -1.1046   -1.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5155   -1.1635   -2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8175   -1.9744   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794    0.3766   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.6819    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.2413    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -1.2640   -0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9635   -2.1175    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    2.2584   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3345    2.1724   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.6707   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    3.8090   -1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    4.3165   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    5.4261   -2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343    6.4773   -3.0860 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.8702    5.7105   -4.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    6.9256   -2.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    7.5317   -3.3479 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.3057    3.6561   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    2.5040    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    1.9965   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.8551    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310   -0.1818    1.2902 S   0  0  2  0  0  6  0  0  0  0  0  0
    8.0735   -0.5906    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -1.2682    1.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    0.5827    2.4861 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1045   -3.2282   -7.0531 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -0.5113   -2.2197   -9.2970 Na  0  0  0  0  0 15  0  0  0  0  0  0
    2.8851    5.7759   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    4.8226    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    5.0210   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    4.7529    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    2.5071   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    2.9166    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    1.5266    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.9159   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.1909   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    0.7445   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.1348    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.5692   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -1.7110   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.3291    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.0210    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -0.9783    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.8353    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -0.4168    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    1.2274    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.7303   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -0.5984   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -2.0939    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -0.7180    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -0.8355   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -3.1213   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -2.3859   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -4.1316   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -4.7918   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -2.6709   -3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -4.3265   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699   -3.1964   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569   -3.7387   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -0.9322   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016   -0.6843   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540   -2.1928   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787   -0.6451   -3.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8682   -1.6818   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5970   -1.8796    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7504   -3.0337   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0240    0.6841   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798    1.0142   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6886    0.2201    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308    1.7630    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.8589   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    0.4850    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -3.1516    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -2.1527    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -1.7169    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    2.1511    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    1.1390   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    2.7006   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855    4.2980   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018    4.0351   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299    2.0165    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  6
 16 18  1  1
 11 13  1  6
  6  7  1  6
  9 10  1  0
 31 32  1  0
 13 14  1  0
 32 33  2  0
  9  8  1  0
 33 34  1  0
 15 14  1  0
 34 40  2  0
 15 28  1  0
 40 41  1  0
 10 11  1  0
 41 42  2  0
 42 32  1  0
 11  5  1  0
 42 43  1  0
  6  8  1  0
 43 44  1  0
 15 16  1  0
 44 47  1  1
 21 20  1  0
 20 19  1  0
 44 45  2  0
 19 16  1  0
 44 46  2  0
 21 28  1  0
 34 35  1  0
  6 30  1  0
 35 36  1  0
  5  4  1  0
 36 39  1  6
  4  3  1  0
  3  2  2  0
 36 37  2  0
  2 30  1  0
 36 38  2  0
  6  5  1  0
 11 12  1  0
 21 22  1  0
  5 56  1  1
 28 27  1  0
 16 17  1  0
 27 26  1  0
 22 24  1  0
 26 25  1  0
 21 82  1  6
 25 22  1  0
  2  1  1  0
 30 31  1  0
 28 29  1  1
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
  8 60  1  0
  8 61  1  0
  4 54  1  0
  4 55  1  0
  3 53  1  0
 30 98  1  1
 31 99  1  0
 31100  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  6
 20 80  1  0
 20 81  1  0
 19 78  1  0
 19 79  1  0
 27 93  1  0
 27 94  1  0
 26 91  1  0
 26 92  1  0
 25 89  1  0
 25 90  1  0
 23 83  1  0
 23 84  1  0
 23 85  1  0
 18 77  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
 33101  1  0
 40102  1  0
 41103  1  0
 12 66  1  0
 12 67  1  0
 12 68  1  0
 17 74  1  0
 17 75  1  0
 17 76  1  0
 24 86  1  0
 24 87  1  0
 24 88  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 29 95  1  0
 29 96  1  0
 29 97  1  0
M  CHG  4  39  -1  47  -1  48   1  49   1
M  END


  Mrv1652306192123373D          

103105  0  0  0  0            999 V2000
    3.4224    4.8763   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    3.6312   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    3.7606    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.6239    0.4811 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1406    1.3185    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274    1.0540   -0.3354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6273    0.9763   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -0.2781   -0.0141 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0199   -1.4473    0.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0959   -1.1367    1.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2058    0.1114    1.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4397    0.4618    2.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.1987    0.1855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0343   -1.1806    0.6503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0245   -1.5271   -0.5094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7747   -2.9644   -1.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3326   -3.1481   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -3.9373   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -3.2735   -2.2434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1995   -3.0095   -1.9176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4084   -1.5636   -1.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9102   -1.1046   -1.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5155   -1.1635   -2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8175   -1.9744   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794    0.3766   -0.9499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2006    0.6819    0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7413    0.2413    0.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5530   -1.2640   -0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9635   -2.1175    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    2.2584   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3345    2.1724   -1.4384 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7373    2.6707   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    3.8090   -1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    4.3165   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    5.4261   -2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343    6.4773   -3.0860 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.8702    5.7105   -4.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    6.9256   -2.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    7.5317   -3.3479 O   0  5  0  0  0  1  0  0  0  0  0  0
    8.3057    3.6561   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    2.5040    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    1.9965   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.8551    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310   -0.1818    1.2902 S   0  0  2  0  0  6  0  0  0  0  0  0
    8.0735   -0.5906    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -1.2682    1.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    0.5827    2.4861 O   0  5  0  0  0  1  0  0  0  0  0  0
   -0.1045   -3.2282   -7.0531 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -0.5113   -2.2197   -9.2970 Na  0  3  0  0  0 15  0  0  0  0  0  0
    2.8851    5.7759   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    4.8226    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    5.0210   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    4.7529    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    2.5071   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    2.9166    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    1.5266    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.9159   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.1909   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    0.7445   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.1348    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.5692   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -1.7110   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.3291    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.0210    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -0.9783    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.8353    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -0.4168    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    1.2274    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.7303   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -0.5984   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -2.0939    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -0.7180    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -0.8355   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -3.1213   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -2.3859   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -4.1316   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -4.7918   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -2.6709   -3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -4.3265   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699   -3.1964   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569   -3.7387   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -0.9322   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016   -0.6843   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540   -2.1928   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787   -0.6451   -3.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8682   -1.6818   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5970   -1.8796    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7504   -3.0337   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0240    0.6841   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798    1.0142   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6886    0.2201    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308    1.7630    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.8589   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    0.4850    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -3.1516    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -2.1527    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -1.7169    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    2.1511    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    1.1390   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    2.7006   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855    4.2980   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018    4.0351   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299    2.0165    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  6  0  0  0
 16 18  1  1  0  0  0
 11 13  1  6  0  0  0
  6  7  1  6  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
 13 14  1  0  0  0  0
 32 33  2  0  0  0  0
  9  8  1  0  0  0  0
 33 34  1  0  0  0  0
 15 14  1  0  0  0  0
 34 40  2  0  0  0  0
 15 28  1  0  0  0  0
 40 41  1  0  0  0  0
 10 11  1  0  0  0  0
 41 42  2  0  0  0  0
 42 32  1  0  0  0  0
 11  5  1  0  0  0  0
 42 43  1  0  0  0  0
  6  8  1  0  0  0  0
 43 44  1  0  0  0  0
 15 16  1  0  0  0  0
 44 47  1  1  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 44 45  2  0  0  0  0
 19 16  1  0  0  0  0
 44 46  2  0  0  0  0
 21 28  1  0  0  0  0
 34 35  1  0  0  0  0
  6 30  1  0  0  0  0
 35 36  1  0  0  0  0
  5  4  1  0  0  0  0
 36 39  1  6  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
 36 37  2  0  0  0  0
  2 30  1  0  0  0  0
 36 38  2  0  0  0  0
  6  5  1  0  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
  5 56  1  1  0  0  0
 28 27  1  0  0  0  0
 16 17  1  0  0  0  0
 27 26  1  0  0  0  0
 22 24  1  0  0  0  0
 26 25  1  0  0  0  0
 21 82  1  6  0  0  0
 25 22  1  0  0  0  0
  2  1  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  1  1  0  0  0
  9 62  1  0  0  0  0
  9 63  1  0  0  0  0
 10 64  1  0  0  0  0
 10 65  1  0  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  3 53  1  0  0  0  0
 30 98  1  1  0  0  0
 31 99  1  0  0  0  0
 31100  1  0  0  0  0
 13 69  1  0  0  0  0
 13 70  1  0  0  0  0
 14 71  1  0  0  0  0
 14 72  1  0  0  0  0
 15 73  1  6  0  0  0
 20 80  1  0  0  0  0
 20 81  1  0  0  0  0
 19 78  1  0  0  0  0
 19 79  1  0  0  0  0
 27 93  1  0  0  0  0
 27 94  1  0  0  0  0
 26 91  1  0  0  0  0
 26 92  1  0  0  0  0
 25 89  1  0  0  0  0
 25 90  1  0  0  0  0
 23 83  1  0  0  0  0
 23 84  1  0  0  0  0
 23 85  1  0  0  0  0
 18 77  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
 33101  1  0  0  0  0
 40102  1  0  0  0  0
 41103  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 12 68  1  0  0  0  0
 17 74  1  0  0  0  0
 17 75  1  0  0  0  0
 17 76  1  0  0  0  0
 24 86  1  0  0  0  0
 24 87  1  0  0  0  0
 24 88  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
 29 95  1  0  0  0  0
 29 96  1  0  0  0  0
 29 97  1  0  0  0  0
M  CHG  4  39  -1  47  -1  48   1  49   1
M  END
> <DATABASE_ID>
NP0030215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C(=C([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])C1=C([H])C(O[S]([O-])(=O)=O)=C([H])C([H])=C1O[S]([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O9S2.2Na/c1-24-10-13-30-33(4,20-14-31-35(6)19-8-16-32(2,3)29(35)15-21-36(31,7)37)17-9-18-34(30,5)27(24)23-25-22-26(44-46(38,39)40)11-12-28(25)45-47(41,42)43;;/h10-12,22,27,29-31,37H,8-9,13-21,23H2,1-7H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/t27-,29-,30-,31+,33+,34+,35-,36-;;/m0../s1

> <INCHI_KEY>
HJPJRALPOLRHNO-BCOCJTMASA-L

> <FORMULA>
C36H54Na2O9S2

> <MOLECULAR_WEIGHT>
740.92

> <EXACT_MASS>
740.30046423

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.05859132642257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 3-{[(1S,4aS,5R,8aS)-5-{2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]ethyl}-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl sulfate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.271787746861657

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.6960396262093846

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3581911823612627

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4373960052257112

> <JCHEM_POLAR_SURFACE_AREA>
153.09

> <JCHEM_REFRACTIVITY>
180.52589999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 3-{[(1S,4aS,5R,8aS)-5-{2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]ethyl}-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
    3.4224    4.8763   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    3.6312   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    3.7606    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.6239    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    1.3185    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274    1.0540   -0.3354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6273    0.9763   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -0.2781   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -1.4473    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -1.1367    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.1114    1.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4397    0.4618    2.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.1987    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -1.1806    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245   -1.5271   -0.5094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7747   -2.9644   -1.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3326   -3.1481   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -3.9373   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -3.2735   -2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -3.0095   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -1.5636   -1.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9102   -1.1046   -1.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5155   -1.1635   -2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8175   -1.9744   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794    0.3766   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.6819    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.2413    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -1.2640   -0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9635   -2.1175    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    2.2584   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3345    2.1724   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.6707   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    3.8090   -1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    4.3165   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    5.4261   -2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343    6.4773   -3.0860 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.8702    5.7105   -4.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    6.9256   -2.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    7.5317   -3.3479 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.3057    3.6561   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    2.5040    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    1.9965   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.8551    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310   -0.1818    1.2902 S   0  0  2  0  0  6  0  0  0  0  0  0
    8.0735   -0.5906    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -1.2682    1.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    0.5827    2.4861 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1045   -3.2282   -7.0531 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -0.5113   -2.2197   -9.2970 Na  0  0  0  0  0 15  0  0  0  0  0  0
    2.8851    5.7759   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    4.8226    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    5.0210   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    4.7529    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    2.5071   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    2.9166    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    1.5266    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.9159   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.1909   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    0.7445   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.1348    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.5692   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -1.7110   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.3291    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.0210    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -0.9783    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.8353    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -0.4168    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    1.2274    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.7303   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -0.5984   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -2.0939    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -0.7180    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -0.8355   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -3.1213   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -2.3859   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -4.1316   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -4.7918   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -2.6709   -3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -4.3265   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699   -3.1964   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569   -3.7387   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -0.9322   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016   -0.6843   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540   -2.1928   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787   -0.6451   -3.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8682   -1.6818   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5970   -1.8796    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7504   -3.0337   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0240    0.6841   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798    1.0142   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6886    0.2201    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308    1.7630    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.8589   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    0.4850    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -3.1516    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -2.1527    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -1.7169    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    2.1511    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    1.1390   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    2.7006   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855    4.2980   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018    4.0351   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299    2.0165    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  6
 16 18  1  1
 11 13  1  6
  6  7  1  6
  9 10  1  0
 31 32  1  0
 13 14  1  0
 32 33  2  0
  9  8  1  0
 33 34  1  0
 15 14  1  0
 34 40  2  0
 15 28  1  0
 40 41  1  0
 10 11  1  0
 41 42  2  0
 42 32  1  0
 11  5  1  0
 42 43  1  0
  6  8  1  0
 43 44  1  0
 15 16  1  0
 44 47  1  1
 21 20  1  0
 20 19  1  0
 44 45  2  0
 19 16  1  0
 44 46  2  0
 21 28  1  0
 34 35  1  0
  6 30  1  0
 35 36  1  0
  5  4  1  0
 36 39  1  6
  4  3  1  0
  3  2  2  0
 36 37  2  0
  2 30  1  0
 36 38  2  0
  6  5  1  0
 11 12  1  0
 21 22  1  0
  5 56  1  1
 28 27  1  0
 16 17  1  0
 27 26  1  0
 22 24  1  0
 26 25  1  0
 21 82  1  6
 25 22  1  0
  2  1  1  0
 30 31  1  0
 28 29  1  1
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
  8 60  1  0
  8 61  1  0
  4 54  1  0
  4 55  1  0
  3 53  1  0
 30 98  1  1
 31 99  1  0
 31100  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  6
 20 80  1  0
 20 81  1  0
 19 78  1  0
 19 79  1  0
 27 93  1  0
 27 94  1  0
 26 91  1  0
 26 92  1  0
 25 89  1  0
 25 90  1  0
 23 83  1  0
 23 84  1  0
 23 85  1  0
 18 77  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
 33101  1  0
 40102  1  0
 41103  1  0
 12 66  1  0
 12 67  1  0
 12 68  1  0
 17 74  1  0
 17 75  1  0
 17 76  1  0
 24 86  1  0
 24 87  1  0
 24 88  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 29 95  1  0
 29 96  1  0
 29 97  1  0
M  CHG  4  39  -1  47  -1  48   1  49   1
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       3.422   4.876  -0.343  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.592   3.631  -0.167  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.289   3.761   0.146  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.377   2.624   0.481  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.141   1.319   0.775  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.227   1.054  -0.335  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.627   0.976  -1.763  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.955  -0.278  -0.014  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.020  -1.447   0.268  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.096  -1.137   1.437  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.206   0.111   1.207  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.440   0.462   2.576  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.935  -0.199   0.186  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.034  -1.181   0.650  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.025  -1.527  -0.509  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.775  -2.964  -1.081  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.333  -3.148  -1.582  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.998  -3.937  -0.055  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.731  -3.273  -2.243  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.199  -3.010  -1.918  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.408  -1.564  -1.429  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.910  -1.105  -1.395  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.516  -1.163  -2.823  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.817  -1.974  -0.505  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.979   0.377  -0.950  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.201   0.682   0.321  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.741   0.241   0.218  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.553  -1.264  -0.137  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.963  -2.118   1.090  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.290   2.258  -0.273  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.335   2.172  -1.438  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.737   2.671  -1.128  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.223   3.809  -1.808  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.493   4.316  -1.548  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.052   5.426  -2.132  0.00  0.00           O+0
HETATM   36  S   UNK     0       7.234   6.477  -3.086  0.00  0.00           S+0
HETATM   37  O   UNK     0       6.870   5.710  -4.277  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.095   6.926  -2.285  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.216   7.532  -3.348  0.00  0.00           O-1
HETATM   40  C   UNK     0       8.306   3.656  -0.627  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.858   2.504   0.029  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.582   1.996  -0.221  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.074   0.855   0.356  0.00  0.00           O+0
HETATM   44  S   UNK     0       6.931  -0.182   1.290  0.00  0.00           S+0
HETATM   45  O   UNK     0       8.073  -0.591   0.474  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.985  -1.268   1.551  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.284   0.583   2.486  0.00  0.00           O-1
HETATM   48 Na   UNK     0      -0.105  -3.228  -7.053  0.00  0.00          Na+1
HETATM   49 Na   UNK     0      -0.511  -2.220  -9.297  0.00  0.00          Na+1
HETATM   50  H   UNK     0       2.885   5.776  -0.021  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.331   4.823   0.264  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.680   5.021  -1.394  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.848   4.753   0.204  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.330   2.507  -0.346  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.206   2.917   1.361  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.734   1.527   1.683  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.160   1.916  -2.071  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.883   0.191  -1.869  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.394   0.745  -2.510  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.584  -0.135   0.872  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.627  -0.569  -0.828  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.450  -1.711  -0.628  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.622  -2.329   0.518  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.489  -2.021   1.657  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.718  -0.978   2.329  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.306   0.835   3.286  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.901  -0.417   3.041  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.216   1.227   2.472  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.446   0.730  -0.088  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.509  -0.598  -0.732  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.590  -2.094   1.055  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.563  -0.718   1.486  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.804  -0.836  -1.337  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.612  -3.121  -0.759  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.061  -2.386  -2.320  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.207  -4.132  -2.051  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.659  -4.792  -0.372  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.454  -2.671  -3.118  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.636  -4.327  -2.539  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.770  -3.196  -2.833  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.557  -3.739  -1.185  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.959  -0.932  -2.214  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.502  -0.684  -2.851  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.654  -2.193  -3.168  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.879  -0.645  -3.548  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.868  -1.682  -0.623  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.597  -1.880   0.557  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.750  -3.034  -0.773  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.024   0.684  -0.812  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.580   1.014  -1.751  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.689   0.220   1.185  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.231   1.763   0.504  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.250   0.859  -0.545  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.254   0.485   1.169  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.199  -3.152   0.831  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.174  -2.153   1.847  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.834  -1.717   1.611  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.832   2.151   0.678  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.470   1.139  -1.774  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.940   2.701  -2.317  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.585   4.298  -2.540  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.302   4.035  -0.418  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.530   2.017   0.730  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3   30    1                                                  
CONECT    3    4    2   53                                                  
CONECT    4    5    3   54   55                                             
CONECT    5   11    4    6   56                                             
CONECT    6    7    8   30    5                                             
CONECT    7    6   57   58   59                                             
CONECT    8    9    6   60   61                                             
CONECT    9   10    8   62   63                                             
CONECT   10    9   11   64   65                                             
CONECT   11   13   10    5   12                                             
CONECT   12   11   66   67   68                                             
CONECT   13   11   14   69   70                                             
CONECT   14   13   15   71   72                                             
CONECT   15   14   28   16   73                                             
CONECT   16   18   15   19   17                                             
CONECT   17   16   74   75   76                                             
CONECT   18   16   77                                                       
CONECT   19   20   16   78   79                                             
CONECT   20   21   19   80   81                                             
CONECT   21   20   28   22   82                                             
CONECT   22   23   21   24   25                                             
CONECT   23   22   83   84   85                                             
CONECT   24   22   86   87   88                                             
CONECT   25   26   22   89   90                                             
CONECT   26   27   25   91   92                                             
CONECT   27   28   26   93   94                                             
CONECT   28   15   21   27   29                                             
CONECT   29   28   95   96   97                                             
CONECT   30    6    2   31   98                                             
CONECT   31   32   30   99  100                                             
CONECT   32   31   33   42                                                  
CONECT   33   32   34  101                                                  
CONECT   34   33   40   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   39   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   34   41  102                                                  
CONECT   41   40   42  103                                                  
CONECT   42   41   32   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   47   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   27                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   33                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  210    0
END

RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
    3.4224    4.8763   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    3.6312   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    3.7606    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    2.6239    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    1.3185    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274    1.0540   -0.3354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6273    0.9763   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -0.2781   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -1.4473    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -1.1367    1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.1114    1.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4397    0.4618    2.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -0.1987    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -1.1806    0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245   -1.5271   -0.5094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7747   -2.9644   -1.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3326   -3.1481   -1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -3.9373   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -3.2735   -2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -3.0095   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -1.5636   -1.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9102   -1.1046   -1.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5155   -1.1635   -2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8175   -1.9744   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794    0.3766   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.6819    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.2413    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -1.2640   -0.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9635   -2.1175    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    2.2584   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3345    2.1724   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.6707   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    3.8090   -1.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    4.3165   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    5.4261   -2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343    6.4773   -3.0860 S   0  0  1  0  0  6  0  0  0  0  0  0
    6.8702    5.7105   -4.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    6.9256   -2.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    7.5317   -3.3479 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.3057    3.6561   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577    2.5040    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    1.9965   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.8551    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310   -0.1818    1.2902 S   0  0  2  0  0  6  0  0  0  0  0  0
    8.0735   -0.5906    0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -1.2682    1.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    0.5827    2.4861 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1045   -3.2282   -7.0531 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -0.5113   -2.2197   -9.2970 Na  0  0  0  0  0 15  0  0  0  0  0  0
    2.8851    5.7759   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    4.8226    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    5.0210   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    4.7529    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    2.5071   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    2.9166    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    1.5266    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    1.9159   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    0.1909   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    0.7445   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -0.1348    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.5692   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -1.7110   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.3291    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.0210    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -0.9783    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.8353    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -0.4168    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    1.2274    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.7303   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -0.5984   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -2.0939    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -0.7180    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -0.8355   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -3.1213   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -2.3859   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -4.1316   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -4.7918   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -2.6709   -3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -4.3265   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699   -3.1964   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569   -3.7387   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -0.9322   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016   -0.6843   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540   -2.1928   -3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787   -0.6451   -3.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8682   -1.6818   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5970   -1.8796    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7504   -3.0337   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0240    0.6841   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5798    1.0142   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6886    0.2201    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308    1.7630    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    0.8589   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    0.4850    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -3.1516    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -2.1527    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -1.7169    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    2.1511    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    1.1390   -1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    2.7006   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5855    4.2980   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018    4.0351   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299    2.0165    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  6
 16 18  1  1
 11 13  1  6
  6  7  1  6
  9 10  1  0
 31 32  1  0
 13 14  1  0
 32 33  2  0
  9  8  1  0
 33 34  1  0
 15 14  1  0
 34 40  2  0
 15 28  1  0
 40 41  1  0
 10 11  1  0
 41 42  2  0
 42 32  1  0
 11  5  1  0
 42 43  1  0
  6  8  1  0
 43 44  1  0
 15 16  1  0
 44 47  1  1
 21 20  1  0
 20 19  1  0
 44 45  2  0
 19 16  1  0
 44 46  2  0
 21 28  1  0
 34 35  1  0
  6 30  1  0
 35 36  1  0
  5  4  1  0
 36 39  1  6
  4  3  1  0
  3  2  2  0
 36 37  2  0
  2 30  1  0
 36 38  2  0
  6  5  1  0
 11 12  1  0
 21 22  1  0
  5 56  1  1
 28 27  1  0
 16 17  1  0
 27 26  1  0
 22 24  1  0
 26 25  1  0
 21 82  1  6
 25 22  1  0
  2  1  1  0
 30 31  1  0
 28 29  1  1
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
  8 60  1  0
  8 61  1  0
  4 54  1  0
  4 55  1  0
  3 53  1  0
 30 98  1  1
 31 99  1  0
 31100  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  6
 20 80  1  0
 20 81  1  0
 19 78  1  0
 19 79  1  0
 27 93  1  0
 27 94  1  0
 26 91  1  0
 26 92  1  0
 25 89  1  0
 25 90  1  0
 23 83  1  0
 23 84  1  0
 23 85  1  0
 18 77  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
 33101  1  0
 40102  1  0
 41103  1  0
 12 66  1  0
 12 67  1  0
 12 68  1  0
 17 74  1  0
 17 75  1  0
 17 76  1  0
 24 86  1  0
 24 87  1  0
 24 88  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 29 95  1  0
 29 96  1  0
 29 97  1  0
M  CHG  4  39  -1  47  -1  48   1  49   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄Na₂O₉S₂

Average Mass

740.9200 Da

Monoisotopic Mass

740.30046 Da

IUPAC Name

disodium 3-{[(1S,4aS,5R,8aS)-5-{2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]ethyl}-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl sulfate

Traditional Name

disodium 3-{[(1S,4aS,5R,8aS)-5-{2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]ethyl}-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl sulfate

CAS Registry Number

Not Available

SMILES

[Na+].[Na+].[H]O[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C(=C([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])C1=C([H])C(O[S]([O-])(=O)=O)=C([H])C([H])=C1O[S]([O-])(=O)=O

InChI Identifier

InChI=1S/C36H56O9S2.2Na/c1-24-10-13-30-33(4,20-14-31-35(6)19-8-16-32(2,3)29(35)15-21-36(31,7)37)17-9-18-34(30,5)27(24)23-25-22-26(44-46(38,39)40)11-12-28(25)45-47(41,42)43;;/h10-12,22,27,29-31,37H,8-9,13-21,23H2,1-7H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/t27-,29-,30-,31+,33+,34+,35-,36-;;/m0../s1

InChI Key

HJPJRALPOLRHNO-BCOCJTMASA-L

Experimental Spectra

Spectrum Type	Description	Depositor Email	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
Callyspongia sp.	JEOL database	Gray, C. A., et al, J. Org. Chem., 71, 8685 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Phenylsulfate
Arylsulfate
Phenoxy compound
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Tertiary alcohol
Organic sulfuric acid or derivatives
Cyclic alcohol
Organic alkali metal salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	4.29	ALOGPS
logP	4.27	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	153.09 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	180.53 m³·mol⁻¹	ChemAxon
Polarizability	75.06 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	Yes	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

10164564

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11992097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gray CA, de Lira SP, Silva M, Pimenta EF, Thiemann OH, Oliva G, Hajdu E, Andersen RJ, Berlinck RG: Sulfated meroterpenoids from the Brazilian sponge Callyspongia sp. are inhibitors of the antileishmaniasis target adenosine phosphoribosyl transferase. J Org Chem. 2006 Nov 10;71(23):8685-90. doi: 10.1021/jo060295k. [PubMed:17080994 ]
Gray, C. A., et al. (2006). Gray, C. A., et al, J. Org. Chem., 71, 8685 (2006). J. Org. Chem..

Showing NP-Card for ilhabelanol (NP0030215)

MOL for NP0030215 (ilhabelanol)

3D MOL for NP0030215 (ilhabelanol)

3D SDF for NP0030215 (ilhabelanol)

3D-SDF for NP0030215 (ilhabelanol)

PDB for NP0030215 (ilhabelanol)

3D PDB for NP0030215 (ilhabelanol)

SMILES for NP0030215 (ilhabelanol)

INCHI for NP0030215 (ilhabelanol)

Structure for NP0030215 (ilhabelanol)

3D Structure for NP0030215 (ilhabelanol)