NP-MRD: Showing NP-Card for 22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol (NP0028630)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Show more...Show more...

Record Information

Version

2.0

Created at

2021-06-19 20:27:57 UTC

Updated at

2021-06-29 23:55:32 UTC

NP-MRD ID

NP0028630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol

Provided By

JEOL Database JEOL Logo

Description

(22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetrol is also known as 9-hydroxycerevisterol or 24a-methylcholesta-7,22E-diene-3b,5a,6b,9a-tetraol (22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetrol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol is found in Agaricus blazei, Auricularia polytricha, Cordyceps farinosa, Grifola frondosa, Lactarium volemus, Lactarius volemus, Trametes versicolor and Tricholoma matsutake. 22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol was first documented in 2001 (Yue, J.-M., et al.). Based on a literature review very few articles have been published on (22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetrol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192122273D          

 78 81  0  0  0  0            999 V2000
    5.0497    5.5687   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    6.2826   -0.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5183    6.0777    1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    5.8852   -0.2630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0731    6.2563   -1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    4.4202   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    3.9692    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    2.5008    1.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8327    2.1461    2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    2.2200    1.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8213    2.5952   -0.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9615    1.6194   -0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2104    0.8958    0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0152   -0.3849    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.8652   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -2.0114   -0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0781   -3.0460   -1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -2.4621    1.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9864   -1.5230    1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -3.8109    1.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1347   -4.2549    2.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6904   -5.5677    2.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258   -4.2807    3.5512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1771   -2.9472    3.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7393   -2.4851    2.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6849   -3.5034    1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -1.0217    2.1718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0292   -0.1478    2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.9771    2.9361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9901    0.3548    2.8156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7938    0.7658    1.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0895   -0.2638    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    5.7577   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    5.9309   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    4.4864   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    7.3585   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    5.0176    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    6.4817    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    6.5953    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    6.4838    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    6.1033   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    5.6506   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    7.3106   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    3.7061   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    4.6806    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.9044    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    1.0634    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    2.5658    3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    2.5282    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    2.8680    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    3.6289   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    2.5183   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    2.1476   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    0.9294   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    1.6108    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.3792   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -1.6793   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -3.6120   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980   -0.7029    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -4.6038    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -3.7246    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8994   -3.5905    3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   -5.5027    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568   -4.5208    4.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -5.1002    3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -2.1998    4.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -3.0402    4.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -3.7323    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -4.4629    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -3.1281    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -0.2046    3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.7668    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -1.1611    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    0.2453    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.1336    3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -1.2373    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.4303    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.0646   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 31  1  0  0  0  0
 12 11  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 31 32  1  6  0  0  0
 13 12  1  0  0  0  0
 18 25  1  0  0  0  0
 16 15  1  0  0  0  0
 27 29  1  0  0  0  0
 10  8  1  0  0  0  0
 14 13  1  0  0  0  0
  8  9  1  0  0  0  0
 21 22  1  0  0  0  0
 31 30  1  0  0  0  0
  8  7  1  0  0  0  0
 30 29  1  0  0  0  0
  7  6  2  0  0  0  0
 18 20  1  0  0  0  0
  6  4  1  0  0  0  0
 25 24  1  0  0  0  0
  4  2  1  0  0  0  0
 24 23  1  0  0  0  0
  2  1  1  0  0  0  0
 23 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 20  1  0  0  0  0
  4  5  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 15 14  2  0  0  0  0
 31 13  1  0  0  0  0
 27 14  1  0  0  0  0
 16 17  1  0  0  0  0
 10 11  1  0  0  0  0
 27 28  1  1  0  0  0
 22 63  1  0  0  0  0
 15 56  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 21 62  1  1  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 10 50  1  1  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  1  0  0  0
  8 46  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  7 45  1  0  0  0  0
  6 44  1  0  0  0  0
  4 40  1  1  0  0  0
  2 36  1  6  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
 16 57  1  6  0  0  0
 19 59  1  0  0  0  0
 17 58  1  0  0  0  0
 28 71  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    5.0497    5.5687   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    6.2826   -0.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5183    6.0777    1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    5.8852   -0.2630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0731    6.2563   -1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    4.4202   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    3.9692    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    2.5008    1.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8327    2.1461    2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    2.2200    1.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8213    2.5952   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    1.6194   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    0.8958    0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0152   -0.3849    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.8652   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -2.0114   -0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0781   -3.0460   -1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -2.4621    1.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9864   -1.5230    1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -3.8109    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -4.2549    2.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6904   -5.5677    2.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258   -4.2807    3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771   -2.9472    3.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -2.4851    2.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6849   -3.5034    1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -1.0217    2.1718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0292   -0.1478    2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.9771    2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.3548    2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    0.7658    1.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0895   -0.2638    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    5.7577   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    5.9309   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    4.4864   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    7.3585   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    5.0176    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    6.4817    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    6.5953    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    6.4838    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    6.1033   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    5.6506   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    7.3106   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    3.7061   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    4.6806    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.9044    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    1.0634    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    2.5658    3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    2.5282    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    2.8680    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    3.6289   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    2.5183   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    2.1476   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    0.9294   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    1.6108    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.3792   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -1.6793   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -3.6120   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980   -0.7029    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -4.6038    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -3.7246    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8994   -3.5905    3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   -5.5027    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568   -4.5208    4.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -5.1002    3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -2.1998    4.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -3.0402    4.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -3.7323    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -4.4629    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -3.1281    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -0.2046    3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.7668    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -1.1611    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    0.2453    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.1336    3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -1.2373    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.4303    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.0646   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 31  1  0
 12 11  1  0
 25 26  1  6
 25 27  1  0
 31 32  1  6
 13 12  1  0
 18 25  1  0
 16 15  1  0
 27 29  1  0
 10  8  1  0
 14 13  1  0
  8  9  1  0
 21 22  1  0
 31 30  1  0
  8  7  1  0
 30 29  1  0
  7  6  2  0
 18 20  1  0
  6  4  1  0
 25 24  1  0
  4  2  1  0
 24 23  1  0
  2  1  1  0
 23 21  1  0
  2  3  1  0
 21 20  1  0
  4  5  1  0
 18 16  1  0
 18 19  1  1
 15 14  2  0
 31 13  1  0
 27 14  1  0
 16 17  1  0
 10 11  1  0
 27 28  1  1
 22 63  1  0
 15 56  1  0
 30 74  1  0
 30 75  1  0
 29 72  1  0
 29 73  1  0
 24 66  1  0
 24 67  1  0
 23 64  1  0
 23 65  1  0
 21 62  1  1
 20 60  1  0
 20 61  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  1
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
  7 45  1  0
  6 44  1  0
  4 40  1  1
  2 36  1  6
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
 16 57  1  6
 19 59  1  0
 17 58  1  0
 28 71  1  0
M  END

  Mrv1652306192122273D          

 78 81  0  0  0  0            999 V2000
    5.0497    5.5687   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    6.2826   -0.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5183    6.0777    1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    5.8852   -0.2630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0731    6.2563   -1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    4.4202   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    3.9692    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    2.5008    1.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8327    2.1461    2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    2.2200    1.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8213    2.5952   -0.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9615    1.6194   -0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2104    0.8958    0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0152   -0.3849    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.8652   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -2.0114   -0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0781   -3.0460   -1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -2.4621    1.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9864   -1.5230    1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -3.8109    1.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1347   -4.2549    2.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6904   -5.5677    2.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258   -4.2807    3.5512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1771   -2.9472    3.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7393   -2.4851    2.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6849   -3.5034    1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -1.0217    2.1718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0292   -0.1478    2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.9771    2.9361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9901    0.3548    2.8156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7938    0.7658    1.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0895   -0.2638    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    5.7577   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    5.9309   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    4.4864   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    7.3585   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    5.0176    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    6.4817    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    6.5953    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    6.4838    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    6.1033   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    5.6506   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    7.3106   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    3.7061   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    4.6806    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.9044    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    1.0634    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    2.5658    3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    2.5282    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    2.8680    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    3.6289   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    2.5183   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    2.1476   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    0.9294   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    1.6108    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.3792   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -1.6793   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -3.6120   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980   -0.7029    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -4.6038    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -3.7246    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8994   -3.5905    3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   -5.5027    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568   -4.5208    4.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -5.1002    3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -2.1998    4.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -3.0402    4.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -3.7323    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -4.4629    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -3.1281    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -0.2046    3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.7668    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -1.1611    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    0.2453    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.1336    3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -1.2373    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.4303    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.0646   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 31  1  0  0  0  0
 12 11  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 31 32  1  6  0  0  0
 13 12  1  0  0  0  0
 18 25  1  0  0  0  0
 16 15  1  0  0  0  0
 27 29  1  0  0  0  0
 10  8  1  0  0  0  0
 14 13  1  0  0  0  0
  8  9  1  0  0  0  0
 21 22  1  0  0  0  0
 31 30  1  0  0  0  0
  8  7  1  0  0  0  0
 30 29  1  0  0  0  0
  7  6  2  0  0  0  0
 18 20  1  0  0  0  0
  6  4  1  0  0  0  0
 25 24  1  0  0  0  0
  4  2  1  0  0  0  0
 24 23  1  0  0  0  0
  2  1  1  0  0  0  0
 23 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 20  1  0  0  0  0
  4  5  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  1  0  0  0
 15 14  2  0  0  0  0
 31 13  1  0  0  0  0
 27 14  1  0  0  0  0
 16 17  1  0  0  0  0
 10 11  1  0  0  0  0
 27 28  1  1  0  0  0
 22 63  1  0  0  0  0
 15 56  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 21 62  1  1  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 10 50  1  1  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  1  0  0  0
  8 46  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  7 45  1  0  0  0  0
  6 44  1  0  0  0  0
  4 40  1  1  0  0  0
  2 36  1  6  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
 16 57  1  6  0  0  0
 19 59  1  0  0  0  0
 17 58  1  0  0  0  0
 28 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3(O[H])C(=C([H])[C@@]([H])(O[H])[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/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
NYMHFYDQBMRBMB-IUMXJWHTSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.672

> <EXACT_MASS>
446.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.97285743065391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-1,5,7,8-tetrol

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.8835042473333328

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.799515571638047

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.982523080071509

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7284275303461207

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
130.34779999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-1,5,7,8-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    5.0497    5.5687   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    6.2826   -0.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5183    6.0777    1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    5.8852   -0.2630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0731    6.2563   -1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    4.4202   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    3.9692    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    2.5008    1.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8327    2.1461    2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    2.2200    1.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8213    2.5952   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    1.6194   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    0.8958    0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0152   -0.3849    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.8652   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -2.0114   -0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0781   -3.0460   -1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -2.4621    1.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9864   -1.5230    1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -3.8109    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -4.2549    2.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6904   -5.5677    2.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258   -4.2807    3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771   -2.9472    3.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -2.4851    2.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6849   -3.5034    1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -1.0217    2.1718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0292   -0.1478    2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.9771    2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.3548    2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    0.7658    1.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0895   -0.2638    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    5.7577   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    5.9309   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    4.4864   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    7.3585   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    5.0176    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    6.4817    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    6.5953    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    6.4838    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    6.1033   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    5.6506   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    7.3106   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    3.7061   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    4.6806    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.9044    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    1.0634    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    2.5658    3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    2.5282    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    2.8680    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    3.6289   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    2.5183   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    2.1476   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    0.9294   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    1.6108    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.3792   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -1.6793   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -3.6120   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980   -0.7029    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -4.6038    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -3.7246    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8994   -3.5905    3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   -5.5027    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568   -4.5208    4.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -5.1002    3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -2.1998    4.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -3.0402    4.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -3.7323    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -4.4629    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -3.1281    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -0.2046    3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.7668    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -1.1611    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    0.2453    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.1336    3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -1.2373    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.4303    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.0646   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 31  1  0
 12 11  1  0
 25 26  1  6
 25 27  1  0
 31 32  1  6
 13 12  1  0
 18 25  1  0
 16 15  1  0
 27 29  1  0
 10  8  1  0
 14 13  1  0
  8  9  1  0
 21 22  1  0
 31 30  1  0
  8  7  1  0
 30 29  1  0
  7  6  2  0
 18 20  1  0
  6  4  1  0
 25 24  1  0
  4  2  1  0
 24 23  1  0
  2  1  1  0
 23 21  1  0
  2  3  1  0
 21 20  1  0
  4  5  1  0
 18 16  1  0
 18 19  1  1
 15 14  2  0
 31 13  1  0
 27 14  1  0
 16 17  1  0
 10 11  1  0
 27 28  1  1
 22 63  1  0
 15 56  1  0
 30 74  1  0
 30 75  1  0
 29 72  1  0
 29 73  1  0
 24 66  1  0
 24 67  1  0
 23 64  1  0
 23 65  1  0
 21 62  1  1
 20 60  1  0
 20 61  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  1
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
  7 45  1  0
  6 44  1  0
  4 40  1  1
  2 36  1  6
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
 16 57  1  6
 19 59  1  0
 17 58  1  0
 28 71  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.050   5.569  -1.004  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.074   6.283  -0.063  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.518   6.078   1.390  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.584   5.885  -0.263  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.073   6.256  -1.660  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   4.420  -0.006  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.531   3.969   0.991  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.249   2.501   1.247  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.833   2.146   2.616  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.272   2.220   1.130  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.821   2.595  -0.278  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.962   1.619  -0.591  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.210   0.896   0.731  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.015  -0.385   0.781  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.689  -0.865  -0.283  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.658  -2.011  -0.243  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.078  -3.046  -1.029  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.014  -2.462   1.206  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.986  -1.523   1.731  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.761  -3.811   1.206  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.135  -4.255   2.621  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.690  -5.568   2.571  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.926  -4.281   3.551  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.177  -2.947   3.557  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.739  -2.485   2.133  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.685  -3.503   1.605  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.109  -1.022   2.172  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.029  -0.148   2.860  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.752  -0.977   2.936  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.990   0.355   2.816  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.794   0.766   1.343  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.090  -0.264   0.599  0.00  0.00           C+0
HETATM   33  H   UNK     0       4.806   5.758  -2.054  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.071   5.931  -0.841  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.056   4.486  -0.842  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.154   7.359  -0.271  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.541   5.018   1.664  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.525   6.482   1.545  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.844   6.595   2.081  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.998   6.484   0.449  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.990   6.103  -1.727  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.538   5.651  -2.445  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.272   7.311  -1.879  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.771   3.706  -0.686  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.065   4.681   1.672  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.783   1.904   0.496  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.893   1.063   2.752  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.233   2.566   3.431  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.855   2.528   2.723  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.787   2.868   1.857  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.186   3.629  -0.278  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.053   2.518  -1.056  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.853   2.148  -0.945  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.651   0.929  -1.384  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.783   1.611   1.346  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.609  -0.379  -1.251  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.573  -1.679  -0.750  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.806  -3.612  -1.336  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.498  -0.703   1.967  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.185  -4.604   0.716  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.688  -3.725   0.622  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.899  -3.591   3.041  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.532  -5.503   2.087  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.257  -4.521   4.569  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.253  -5.100   3.271  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.831  -2.200   4.022  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.304  -3.040   4.214  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.936  -3.732   2.372  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.126  -4.463   1.324  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.146  -3.128   0.731  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.845  -0.205   3.813  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.079  -1.767   2.591  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.919  -1.161   4.005  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.031   0.245   3.328  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.542   1.134   3.358  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.399  -1.237   0.496  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.031  -0.430   1.132  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.347   0.065  -0.414  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3   36                                             
CONECT    3    2   37   38   39                                             
CONECT    4    6    2    5   40                                             
CONECT    5    4   41   42   43                                             
CONECT    6    7    4   44                                                  
CONECT    7    8    6   45                                                  
CONECT    8   10    9    7   46                                             
CONECT    9    8   47   48   49                                             
CONECT   10   31    8   11   50                                             
CONECT   11   12   10   51   52                                             
CONECT   12   11   13   53   54                                             
CONECT   13   12   14   31   55                                             
CONECT   14   13   15   27                                                  
CONECT   15   16   14   56                                                  
CONECT   16   15   18   17   57                                             
CONECT   17   16   58                                                       
CONECT   18   25   20   16   19                                             
CONECT   19   18   59                                                       
CONECT   20   18   21   60   61                                             
CONECT   21   22   23   20   62                                             
CONECT   22   21   63                                                       
CONECT   23   24   21   64   65                                             
CONECT   24   25   23   66   67                                             
CONECT   25   26   27   18   24                                             
CONECT   26   25   68   69   70                                             
CONECT   27   25   29   14   28                                             
CONECT   28   27   71                                                       
CONECT   29   27   30   72   73                                             
CONECT   30   31   29   74   75                                             
CONECT   31   10   32   30   13                                             
CONECT   32   31   76   77   78                                             
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   16                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
    5.0497    5.5687   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    6.2826   -0.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5183    6.0777    1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    5.8852   -0.2630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0731    6.2563   -1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    4.4202   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    3.9692    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    2.5008    1.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8327    2.1461    2.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717    2.2200    1.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8213    2.5952   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    1.6194   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    0.8958    0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0152   -0.3849    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890   -0.8652   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -2.0114   -0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0781   -3.0460   -1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -2.4621    1.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9864   -1.5230    1.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7609   -3.8109    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -4.2549    2.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6904   -5.5677    2.5708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258   -4.2807    3.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771   -2.9472    3.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -2.4851    2.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6849   -3.5034    1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -1.0217    2.1718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0292   -0.1478    2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   -0.9771    2.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901    0.3548    2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    0.7658    1.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0895   -0.2638    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    5.7577   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    5.9309   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    4.4864   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    7.3585   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    5.0176    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    6.4817    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    6.5953    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    6.4838    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    6.1033   -1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    5.6506   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    7.3106   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    3.7061   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    4.6806    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.9044    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    1.0634    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    2.5658    3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    2.5282    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    2.8680    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    3.6289   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    2.5183   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    2.1476   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    0.9294   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    1.6108    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -0.3792   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -1.6793   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -3.6120   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980   -0.7029    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -4.6038    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -3.7246    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8994   -3.5905    3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5320   -5.5027    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568   -4.5208    4.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525   -5.1002    3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -2.1998    4.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041   -3.0402    4.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -3.7323    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -4.4629    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -3.1281    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -0.2046    3.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.7668    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192   -1.1611    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    0.2453    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.1336    3.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -1.2373    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -0.4303    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    0.0646   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 31  1  0
 12 11  1  0
 25 26  1  6
 25 27  1  0
 31 32  1  6
 13 12  1  0
 18 25  1  0
 16 15  1  0
 27 29  1  0
 10  8  1  0
 14 13  1  0
  8  9  1  0
 21 22  1  0
 31 30  1  0
  8  7  1  0
 30 29  1  0
  7  6  2  0
 18 20  1  0
  6  4  1  0
 25 24  1  0
  4  2  1  0
 24 23  1  0
  2  1  1  0
 23 21  1  0
  2  3  1  0
 21 20  1  0
  4  5  1  0
 18 16  1  0
 18 19  1  1
 15 14  2  0
 31 13  1  0
 27 14  1  0
 16 17  1  0
 10 11  1  0
 27 28  1  1
 22 63  1  0
 15 56  1  0
 30 74  1  0
 30 75  1  0
 29 72  1  0
 29 73  1  0
 24 66  1  0
 24 67  1  0
 23 64  1  0
 23 65  1  0
 21 62  1  1
 20 60  1  0
 20 61  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 10 50  1  1
 11 51  1  0
 11 52  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  1
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
  7 45  1  0
  6 44  1  0
  4 40  1  1
  2 36  1  6
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
 16 57  1  6
 19 59  1  0
 17 58  1  0
 28 71  1  0
M  END

View in JSmol

Synonyms

Value	Source
24alpha-Methylcholesta-7,22E-diene-3beta,5alpha,6beta,9alpha-tetraol	ChEBI
9-Hydroxycerevisterol	ChEBI
24a-Methylcholesta-7,22E-diene-3b,5a,6b,9a-tetraol	Generator
24Α-methylcholesta-7,22E-diene-3β,5α,6β,9α-tetraol	Generator
(22E,24R)-Ergosta-7,22-diene-3b,5a,6b,9a-tetrol	Generator
(22E,24R)-Ergosta-7,22-diene-3β,5α,6β,9α-tetrol	Generator

Chemical Formula

C₂₈H₄₆O₄

Average Mass

446.6720 Da

Monoisotopic Mass

446.33961 Da

IUPAC Name

(1R,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-1,5,7,8-tetrol

Traditional Name

(1R,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-1,5,7,8-tetrol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3(O[H])C(=C([H])[C@@]([H])(O[H])[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/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1

InChI Key

NYMHFYDQBMRBMB-IUMXJWHTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Agaricus blazei	LOTUS Database	35616633
Auricularia polytricha	LOTUS Database	35616633
Cordyceps farinosa	LOTUS Database	35616633
Grifola frondosa	LOTUS Database	35616633
Lactarium volemus	JEOL database	Yue, J.-M., et al, Phytochemistry 56, 801 (2001)
Lactarius volemus	LOTUS Database	35616633
Trametes Versicolor	LOTUS Database	35616633
Tricholoma matsutake	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.75	ALOGPS
logP	3.88	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	130.35 m³·mol⁻¹	ChemAxon
Polarizability	52.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

552843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

68694

Good Scents ID

Not Available

References

General References

Yue, J.-M., et al. (2001). Yue, J.-M., et al, Phytochemistry 56, 801 (2001). Phytochem..

Showing NP-Card for 22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol (NP0028630)

MOL for NP0028630 (22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol)

3D MOL for NP0028630 (22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol)

3D SDF for NP0028630 (22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol)

3D-SDF for NP0028630 (22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol)

PDB for NP0028630 (22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol)

3D PDB for NP0028630 (22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol)

SMILES for NP0028630 (22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol)

INCHI for NP0028630 (22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol)

Structure for NP0028630 (22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol)

3D Structure for NP0028630 (22E,24R-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetraol)