NP-MRD: Showing NP-Card for (22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide (NP0020558)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 05:57:53 UTC

Updated at

2021-07-15 17:33:59 UTC

NP-MRD ID

NP0020558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide

Provided By

NPAtlas

Description

(1S,2R,5S,7S,12R,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]Octadec-10-en-9-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide is found in Ganoderma and Ganoderma resinaceum. Based on a literature review very few articles have been published on (1S,2R,5S,7S,12R,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]Octadec-10-en-9-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107523D          

 76 79  0  0  0  0            999 V2000
    6.5813    1.6084    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    0.1488    0.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2483    0.0536   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876   -0.4868   -0.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2080   -1.9673   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -0.3213   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    0.1563    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.3280    0.9174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3761    1.7402    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.1049   -0.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6659   -1.5924   -0.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2549   -2.1466    0.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5351   -1.0562   -0.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9794   -1.0517   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -2.2521   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -2.7151    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -3.7879    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -1.9847   -0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598   -0.5965   -0.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2932   -0.1729   -1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708   -0.3884    0.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9053    1.0163    0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9387    1.0372    1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    1.9162    0.9058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6099    1.6815    0.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0694    0.2444    0.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8862   -0.0373    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.1935   -0.5577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9541    1.4267   -0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4842    1.2991   -0.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0861    0.1453    0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3691   -0.0149    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.9075    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    2.2524   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    1.9119   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039   -0.3940    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231   -0.9112   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.8316   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    0.3562   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176   -0.0177   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809   -2.0339   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -2.3783   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827   -2.4861   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.6258   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    0.4605    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -0.3161    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    2.5038    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    1.9629    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.8769    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.3776   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -2.1111    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.8498   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -3.1289   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -2.2697    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.9883   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -3.0863   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -0.2193   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5362   -0.9072    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2509   -0.8979   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298    1.4776   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9178    0.2788    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416    2.9601    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    1.8506    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    1.8878   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    2.4414    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389   -0.0085    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    0.6683    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -1.0513    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.3050   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    2.2550   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    1.7701    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    2.2496   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.0861   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    0.8714    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -0.8395    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.3404    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 10  1  0  0  0  0
 31 13  1  0  0  0  0
 28 14  1  0  0  0  0
 26 19  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  1  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  6  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  1  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  6  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  6  0  0  0
 15 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  6  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  6  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    6.5813    1.6084    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    0.1488    0.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2483    0.0536   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876   -0.4868   -0.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2080   -1.9673   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -0.3213   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    0.1563    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.3280    0.9174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3761    1.7402    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.1049   -0.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6659   -1.5924   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -2.1466    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -1.0562   -0.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9794   -1.0517   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -2.2521   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -2.7151    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -3.7879    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -1.9847   -0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598   -0.5965   -0.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2932   -0.1729   -1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708   -0.3884    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053    1.0163    0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9387    1.0372    1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    1.9162    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    1.6815    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    0.2444    0.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8862   -0.0373    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.1935   -0.5577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9541    1.4267   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    1.2991   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    0.1453    0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3691   -0.0149    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.9075    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    2.2524   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    1.9119   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039   -0.3940    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231   -0.9112   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.8316   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    0.3562   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176   -0.0177   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809   -2.0339   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -2.3783   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827   -2.4861   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.6258   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    0.4605    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -0.3161    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    2.5038    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    1.9629    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.8769    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.3776   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -2.1111    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.8498   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -3.1289   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -2.2697    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.9883   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -3.0863   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -0.2193   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5362   -0.9072    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2509   -0.8979   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298    1.4776   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9178    0.2788    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416    2.9601    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    1.8506    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    1.8878   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    2.4414    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389   -0.0085    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    0.6683    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -1.0513    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.3050   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    2.2550   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    1.7701    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    2.2496   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.0861   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    0.8714    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -0.8395    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.3404    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 10  1  0
 31 13  1  0
 28 14  1  0
 26 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  1
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  6
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  6
 15 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  6
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  6
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END


  Mrv1652307042107523D          

 76 79  0  0  0  0            999 V2000
    6.5813    1.6084    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    0.1488    0.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2483    0.0536   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876   -0.4868   -0.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2080   -1.9673   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -0.3213   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    0.1563    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.3280    0.9174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3761    1.7402    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.1049   -0.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6659   -1.5924   -0.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2549   -2.1466    0.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5351   -1.0562   -0.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9794   -1.0517   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -2.2521   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -2.7151    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -3.7879    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -1.9847   -0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598   -0.5965   -0.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2932   -0.1729   -1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708   -0.3884    0.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9053    1.0163    0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9387    1.0372    1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    1.9162    0.9058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6099    1.6815    0.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0694    0.2444    0.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8862   -0.0373    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.1935   -0.5577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9541    1.4267   -0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4842    1.2991   -0.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0861    0.1453    0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3691   -0.0149    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.9075    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    2.2524   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    1.9119   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039   -0.3940    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231   -0.9112   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.8316   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    0.3562   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176   -0.0177   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809   -2.0339   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -2.3783   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827   -2.4861   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.6258   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    0.4605    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -0.3161    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    2.5038    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    1.9629    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.8769    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.3776   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -2.1111    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.8498   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -3.1289   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -2.2697    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.9883   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -3.0863   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -0.2193   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5362   -0.9072    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2509   -0.8979   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298    1.4776   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9178    0.2788    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416    2.9601    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    1.8506    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    1.8878   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    2.4414    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389   -0.0085    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    0.6683    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -1.0513    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.3050   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    2.2550   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    1.7701    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    2.2496   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.0861   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    0.8714    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -0.8395    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.3404    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 10  1  0  0  0  0
 31 13  1  0  0  0  0
 28 14  1  0  0  0  0
 26 19  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  1  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  6  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  1  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  6  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  6  0  0  0
 15 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  6  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  6  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C(=O)O[C@@]2(O[H])C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)32-28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-24,29,31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,26+,27+,28-/m0/s1

> <INCHI_KEY>
SQCUZGZMTBZFAU-QIBDZGQISA-N

> <FORMULA>
C28H44O4

> <MOLECULAR_WEIGHT>
444.656

> <EXACT_MASS>
444.323959897

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.30435827987586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7S,12R,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadec-10-en-9-one

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
6.313624048333335

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.192252304484569

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.416879477023839

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761952433114555

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
128.8118

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,12R,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadec-10-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    6.5813    1.6084    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    0.1488    0.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2483    0.0536   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876   -0.4868   -0.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2080   -1.9673   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -0.3213   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    0.1563    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.3280    0.9174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3761    1.7402    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.1049   -0.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6659   -1.5924   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -2.1466    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -1.0562   -0.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9794   -1.0517   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -2.2521   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -2.7151    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -3.7879    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -1.9847   -0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598   -0.5965   -0.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2932   -0.1729   -1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708   -0.3884    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053    1.0163    0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9387    1.0372    1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    1.9162    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    1.6815    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    0.2444    0.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8862   -0.0373    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.1935   -0.5577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9541    1.4267   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    1.2991   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    0.1453    0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3691   -0.0149    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.9075    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    2.2524   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    1.9119   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039   -0.3940    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231   -0.9112   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.8316   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    0.3562   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176   -0.0177   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809   -2.0339   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -2.3783   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827   -2.4861   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.6258   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    0.4605    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -0.3161    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    2.5038    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    1.9629    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.8769    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.3776   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -2.1111    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.8498   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -3.1289   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -2.2697    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.9883   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -3.0863   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -0.2193   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5362   -0.9072    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2509   -0.8979   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298    1.4776   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9178    0.2788    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416    2.9601    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    1.8506    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    1.8878   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    2.4414    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389   -0.0085    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    0.6683    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -1.0513    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.3050   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    2.2550   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    1.7701    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    2.2496   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.0861   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    0.8714    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -0.8395    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.3404    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 10  1  0
 31 13  1  0
 28 14  1  0
 26 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  1
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  6
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  6
 15 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  6
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  6
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.581   1.608   0.253  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.863   0.149   0.037  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.248   0.054  -0.621  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.888  -0.487  -0.869  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.208  -1.967  -1.099  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.456  -0.321  -0.530  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.947   0.156   0.566  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.517   0.328   0.917  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.376   1.740   1.440  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.534  -0.105  -0.061  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.666  -1.592  -0.318  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.255  -2.147   0.053  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.535  -1.056  -0.555  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.979  -1.052  -0.408  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.453  -2.252  -0.156  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.837  -2.715   0.061  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.026  -3.788   0.682  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.922  -1.985  -0.408  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.160  -0.597  -0.479  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.293  -0.173  -1.800  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.471  -0.388   0.211  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.905   1.016   0.397  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.939   1.037   1.337  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.807   1.916   0.906  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.610   1.682   0.018  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.069   0.244   0.151  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.886  -0.037   1.601  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.759   0.194  -0.558  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.954   1.427  -0.242  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.484   1.299  -0.561  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.086   0.145   0.205  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.369  -0.015   1.601  0.00  0.00           C+0
HETATM   33  H   UNK     0       6.548   1.908   1.315  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.378   2.252  -0.238  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.650   1.912  -0.250  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.004  -0.394   1.005  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.723  -0.911  -0.444  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.864   0.832  -0.099  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.204   0.356  -1.677  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.018  -0.018  -1.887  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.081  -2.034  -1.782  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.338  -2.378  -1.663  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.383  -2.486  -0.139  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.713  -0.626  -1.292  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.687   0.461   1.338  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.399  -0.316   1.849  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.481   2.504   0.648  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.187   1.963   2.169  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.434   1.877   2.019  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.730   0.378  -1.075  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.359  -2.111   0.346  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.756  -1.850  -1.397  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.222  -3.129  -0.410  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.181  -2.270   1.134  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.222  -0.988  -1.632  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.759  -3.086  -0.082  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.235  -0.219  -2.071  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.536  -0.907   1.190  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.251  -0.898  -0.429  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.330   1.478  -0.535  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.918   0.279   1.954  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.142   2.960   0.684  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.612   1.851   1.975  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.927   1.888  -1.021  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.870   2.441   0.309  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.839  -0.009   2.179  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.172   0.668   2.052  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.480  -1.051   1.787  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.026   0.305  -1.666  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.310   2.255  -0.933  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.025   1.770   0.799  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.018   2.250  -0.420  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.438   1.086  -1.670  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.786   0.871   2.103  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.126  -0.840   1.756  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.481  -0.340   2.257  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3    4   36                                             
CONECT    3    2   37   38   39                                             
CONECT    4    2    5    6   40                                             
CONECT    5    4   41   42   43                                             
CONECT    6    4    7   44                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   10   46                                             
CONECT    9    8   47   48   49                                             
CONECT   10    8   11   31   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   53   54                                             
CONECT   13   12   14   31   55                                             
CONECT   14   13   15   28                                                  
CONECT   15   14   16   56                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   26                                             
CONECT   20   19   57                                                       
CONECT   21   19   22   58   59                                             
CONECT   22   21   23   24   60                                             
CONECT   23   22   61                                                       
CONECT   24   22   25   62   63                                             
CONECT   25   24   26   64   65                                             
CONECT   26   25   27   28   19                                             
CONECT   27   26   66   67   68                                             
CONECT   28   26   29   14   69                                             
CONECT   29   28   30   70   71                                             
CONECT   30   29   31   72   73                                             
CONECT   31   30   32   10   13                                             
CONECT   32   31   74   75   76                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
    6.5813    1.6084    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8631    0.1488    0.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2483    0.0536   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876   -0.4868   -0.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2080   -1.9673   -1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -0.3213   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    0.1563    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.3280    0.9174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3761    1.7402    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.1049   -0.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6659   -1.5924   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -2.1466    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -1.0562   -0.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9794   -1.0517   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -2.2521   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -2.7151    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -3.7879    0.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -1.9847   -0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1598   -0.5965   -0.4788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2932   -0.1729   -1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708   -0.3884    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9053    1.0163    0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9387    1.0372    1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    1.9162    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099    1.6815    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    0.2444    0.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8862   -0.0373    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.1935   -0.5577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9541    1.4267   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    1.2991   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    0.1453    0.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3691   -0.0149    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.9075    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    2.2524   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    1.9119   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039   -0.3940    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231   -0.9112   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.8316   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    0.3562   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0176   -0.0177   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809   -2.0339   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -2.3783   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827   -2.4861   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -0.6258   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    0.4605    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990   -0.3161    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    2.5038    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    1.9629    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.8769    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.3776   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -2.1111    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -1.8498   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -3.1289   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -2.2697    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.9883   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -3.0863   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -0.2193   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5362   -0.9072    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2509   -0.8979   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3298    1.4776   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9178    0.2788    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416    2.9601    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    1.8506    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    1.8878   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    2.4414    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389   -0.0085    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    0.6683    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797   -1.0513    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    0.3050   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    2.2550   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    1.7701    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    2.2496   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.0861   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    0.8714    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -0.8395    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.3404    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 10  1  0
 31 13  1  0
 28 14  1  0
 26 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  1
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  1
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  6
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  6
 15 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  6
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  6
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(22E,24R)-Ergosta-7,22-dien-3b,5a-diol-6,5-olide	Generator
(22E,24R)-Ergosta-7,22-dien-3β,5α-diol-6,5-olide	Generator

Chemical Formula

C₂₈H₄₄O₄

Average Mass

444.6560 Da

Monoisotopic Mass

444.32396 Da

IUPAC Name

(1S,2R,5S,7S,12R,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadec-10-en-9-one

Traditional Name

(1S,2R,5S,7S,12R,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,16-dimethyl-8-oxatetracyclo[9.7.0.0^{2,7}.0^{12,16}]octadec-10-en-9-one

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)O[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)32-28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-24,29,31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,26+,27+,28-/m0/s1

InChI Key

SQCUZGZMTBZFAU-QIBDZGQISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma	NPAtlas	31494344
Ganoderma resinaceum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
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	4.99	ALOGPS
logP	6.31	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	128.81 m³·mol⁻¹	ChemAxon
Polarizability	53.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA025979

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide (NP0020558)

MOL for NP0020558 ((22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide)

3D MOL for NP0020558 ((22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide)

3D SDF for NP0020558 ((22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide)

3D-SDF for NP0020558 ((22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide)

PDB for NP0020558 ((22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide)

3D PDB for NP0020558 ((22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide)

SMILES for NP0020558 ((22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide)

INCHI for NP0020558 ((22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide)

Structure for NP0020558 ((22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide)

3D Structure for NP0020558 ((22E,24R)-ergosta-7,22-dien-3β,5α-diol-6,5-olide)