NP-MRD: Showing NP-Card for norselic acid E (NP0034856)

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Record Information

Version

2.0

Created at

2021-06-20 18:27:56 UTC

Updated at

2021-06-30 00:05:30 UTC

NP-MRD ID

NP0034856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

norselic acid E

Provided By

JEOL Database JEOL Logo

Description

Norselic acid e, also known as norselate e, belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. norselic acid E is found in Crella sp. norselic acid E was first documented in 2009 (Ma, W. S., et al.). Based on a literature review very few articles have been published on Norselic acid e.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120273D          

 78 81  0  0  0  0            999 V2000
    1.9713    1.7120    6.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    2.4393    5.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    3.7596    5.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.9822    4.0334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2652    1.6292    4.3764 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0799    2.7967    4.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    0.7313    3.4361 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    1.0173    2.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0583   -0.2574    2.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7864   -0.9442    3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -0.0219    0.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7068    1.2427    0.9485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8137    1.7246   -0.5083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2156    0.5858   -1.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7404    0.8382   -2.7647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7602    1.5305   -3.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    1.1988   -4.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    0.1319   -5.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.3785   -6.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -1.5645   -7.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -1.9842   -8.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -2.2517   -6.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -1.7315   -5.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.4037   -4.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1787    0.5753   -5.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.5438   -3.3722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7649   -1.2130   -2.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3295   -1.3348   -1.0163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0754    0.0343   -0.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1557    0.9566   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.1685   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    0.2963   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    3.1129    3.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    3.0386    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    4.3751    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    2.0449    1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.7513    6.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    2.0561    7.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    3.7656    4.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    3.9663    6.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    4.5819    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    1.2757    3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.7963    5.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.4756    5.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738    3.1621    5.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    3.6315    4.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -0.0443    4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    0.2839    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    1.7817    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    1.4530    3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.9680    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -1.9011    2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -1.1517    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.3205    3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -0.8794    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    2.0552    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.9881    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.9193   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    2.6609   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -0.1762   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.5034   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    2.3601   -3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    1.7302   -5.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.0007   -7.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -3.1749   -7.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -2.2598   -5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2502   -4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    0.6448   -6.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    1.5947   -4.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.2121   -3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -2.2251   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.6511   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -1.8009   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -2.0300   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.9832    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    4.6600    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    5.1225    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    4.3145    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0  0  0  0
 16 15  1  0  0  0  0
 24 25  1  1  0  0  0
 26 15  1  0  0  0  0
 15 61  1  1  0  0  0
 19 18  2  0  0  0  0
 29 30  1  1  0  0  0
 24 23  1  0  0  0  0
 11  9  1  0  0  0  0
 24 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 26 27  1  0  0  0  0
  7  4  1  0  0  0  0
 15 14  1  0  0  0  0
  4  2  1  0  0  0  0
 29 28  1  0  0  0  0
  2  1  2  3  0  0  0
 28 27  1  0  0  0  0
  9 10  1  0  0  0  0
 29 14  1  0  0  0  0
  4  5  1  0  0  0  0
 22 20  1  0  0  0  0
  4 33  1  6  0  0  0
 22 23  2  0  0  0  0
 26 70  1  6  0  0  0
 20 19  1  0  0  0  0
 14 60  1  6  0  0  0
 24 26  1  0  0  0  0
  2  3  1  0  0  0  0
 18 17  1  0  0  0  0
 30 31  2  0  0  0  0
 14 13  1  0  0  0  0
 30 32  1  0  0  0  0
 13 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 11  1  0  0  0  0
 33 34  1  0  0  0  0
 11 29  1  0  0  0  0
 34 35  1  0  0  0  0
 17 16  2  0  0  0  0
 34 36  2  0  0  0  0
 22 65  1  0  0  0  0
 19 64  1  0  0  0  0
 23 66  1  0  0  0  0
 17 63  1  0  0  0  0
 16 62  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 11 55  1  6  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
  9 51  1  6  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 32 75  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.9713    1.7120    6.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    2.4393    5.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    3.7596    5.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.9822    4.0334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2652    1.6292    4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799    2.7967    4.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    0.7313    3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    1.0173    2.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.2574    2.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7864   -0.9442    3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -0.0219    0.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7068    1.2427    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.7246   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    0.5858   -1.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7404    0.8382   -2.7647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7602    1.5305   -3.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    1.1988   -4.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    0.1319   -5.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.3785   -6.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -1.5645   -7.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -1.9842   -8.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -2.2517   -6.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -1.7315   -5.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.4037   -4.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1787    0.5753   -5.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.5438   -3.3722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7649   -1.2130   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -1.3348   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    0.0343   -0.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1557    0.9566   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.1685   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    0.2963   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    3.1129    3.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    3.0386    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    4.3751    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    2.0449    1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.7513    6.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    2.0561    7.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    3.7656    4.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    3.9663    6.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    4.5819    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    1.2757    3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.7963    5.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.4756    5.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738    3.1621    5.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    3.6315    4.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -0.0443    4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    0.2839    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    1.7817    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    1.4530    3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.9680    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -1.9011    2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -1.1517    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.3205    3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -0.8794    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    2.0552    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.9881    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.9193   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    2.6609   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -0.1762   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.5034   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    2.3601   -3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    1.7302   -5.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.0007   -7.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -3.1749   -7.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -2.2598   -5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2502   -4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    0.6448   -6.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    1.5947   -4.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.2121   -3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -2.2251   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.6511   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -1.8009   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -2.0300   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.9832    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    4.6600    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    5.1225    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    4.3145    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 16 15  1  0
 24 25  1  1
 26 15  1  0
 15 61  1  1
 19 18  2  0
 29 30  1  1
 24 23  1  0
 11  9  1  0
 24 18  1  0
  9  8  1  0
  8  7  1  0
 26 27  1  0
  7  4  1  0
 15 14  1  0
  4  2  1  0
 29 28  1  0
  2  1  2  3
 28 27  1  0
  9 10  1  0
 29 14  1  0
  4  5  1  0
 22 20  1  0
  4 33  1  6
 22 23  2  0
 26 70  1  6
 20 19  1  0
 14 60  1  6
 24 26  1  0
  2  3  1  0
 18 17  1  0
 30 31  2  0
 14 13  1  0
 30 32  1  0
 13 12  1  0
  5  6  1  0
 12 11  1  0
 33 34  1  0
 11 29  1  0
 34 35  1  0
 17 16  2  0
 34 36  2  0
 22 65  1  0
 19 64  1  0
 23 66  1  0
 17 63  1  0
 16 62  1  0
 28 73  1  0
 28 74  1  0
 27 71  1  0
 27 72  1  0
 13 58  1  0
 13 59  1  0
 12 56  1  0
 12 57  1  0
 11 55  1  6
 25 67  1  0
 25 68  1  0
 25 69  1  0
  9 51  1  6
  8 49  1  0
  8 50  1  0
  7 47  1  0
  7 48  1  0
  1 37  1  0
  1 38  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
  5 42  1  0
  5 43  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 32 75  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
M  END


  Mrv1652306202120273D          

 78 81  0  0  0  0            999 V2000
    1.9713    1.7120    6.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    2.4393    5.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    3.7596    5.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.9822    4.0334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2652    1.6292    4.3764 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0799    2.7967    4.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    0.7313    3.4361 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    1.0173    2.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0583   -0.2574    2.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7864   -0.9442    3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -0.0219    0.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7068    1.2427    0.9485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8137    1.7246   -0.5083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2156    0.5858   -1.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7404    0.8382   -2.7647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7602    1.5305   -3.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    1.1988   -4.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    0.1319   -5.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.3785   -6.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -1.5645   -7.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -1.9842   -8.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -2.2517   -6.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -1.7315   -5.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.4037   -4.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1787    0.5753   -5.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.5438   -3.3722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7649   -1.2130   -2.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3295   -1.3348   -1.0163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0754    0.0343   -0.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1557    0.9566   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.1685   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    0.2963   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    3.1129    3.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    3.0386    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    4.3751    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    2.0449    1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.7513    6.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    2.0561    7.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    3.7656    4.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    3.9663    6.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    4.5819    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    1.2757    3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.7963    5.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.4756    5.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738    3.1621    5.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    3.6315    4.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -0.0443    4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    0.2839    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    1.7817    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    1.4530    3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.9680    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -1.9011    2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -1.1517    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.3205    3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -0.8794    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    2.0552    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.9881    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.9193   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    2.6609   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -0.1762   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.5034   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    2.3601   -3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    1.7302   -5.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.0007   -7.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -3.1749   -7.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -2.2598   -5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2502   -4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    0.6448   -6.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    1.5947   -4.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.2121   -3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -2.2251   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.6511   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -1.8009   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -2.0300   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.9832    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    4.6600    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    5.1225    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    4.3145    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0  0  0  0
 16 15  1  0  0  0  0
 24 25  1  1  0  0  0
 26 15  1  0  0  0  0
 15 61  1  1  0  0  0
 19 18  2  0  0  0  0
 29 30  1  1  0  0  0
 24 23  1  0  0  0  0
 11  9  1  0  0  0  0
 24 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 26 27  1  0  0  0  0
  7  4  1  0  0  0  0
 15 14  1  0  0  0  0
  4  2  1  0  0  0  0
 29 28  1  0  0  0  0
  2  1  2  3  0  0  0
 28 27  1  0  0  0  0
  9 10  1  0  0  0  0
 29 14  1  0  0  0  0
  4  5  1  0  0  0  0
 22 20  1  0  0  0  0
  4 33  1  6  0  0  0
 22 23  2  0  0  0  0
 26 70  1  6  0  0  0
 20 19  1  0  0  0  0
 14 60  1  6  0  0  0
 24 26  1  0  0  0  0
  2  3  1  0  0  0  0
 18 17  1  0  0  0  0
 30 31  2  0  0  0  0
 14 13  1  0  0  0  0
 30 32  1  0  0  0  0
 13 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 11  1  0  0  0  0
 33 34  1  0  0  0  0
 11 29  1  0  0  0  0
 34 35  1  0  0  0  0
 17 16  2  0  0  0  0
 34 36  2  0  0  0  0
 22 65  1  0  0  0  0
 19 64  1  0  0  0  0
 23 66  1  0  0  0  0
 17 63  1  0  0  0  0
 16 62  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 11 55  1  6  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
  9 51  1  6  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 32 75  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])=C([H])C4=C([H])C(=O)C([H])=C([H])[C@]34C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@](OC(=O)C([H])([H])[H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O5/c1-7-30(19(2)3,36-21(5)32)16-12-20(4)25-10-11-27-24-9-8-22-18-23(33)13-15-29(22,6)26(24)14-17-31(25,27)28(34)35/h8-9,13,15,18,20,24-27H,2,7,10-12,14,16-17H2,1,3-6H3,(H,34,35)/t20-,24-,25-,26+,27+,29+,30-,31+/m1/s1

> <INCHI_KEY>
JFWKHVJJUMJZAN-RKDCWTDHSA-N

> <FORMULA>
C31H42O5

> <MOLECULAR_WEIGHT>
494.672

> <EXACT_MASS>
494.303224452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.66447954362373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-[(2R,5R)-5-(acetyloxy)-5-ethyl-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-triene-15-carboxylic acid

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
6.173497006333331

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.503542284951731

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9959499699277705

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
143.0989

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-[(2R,5R)-5-(acetyloxy)-5-ethyl-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-triene-15-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.9713    1.7120    6.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    2.4393    5.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    3.7596    5.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.9822    4.0334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2652    1.6292    4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799    2.7967    4.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    0.7313    3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    1.0173    2.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.2574    2.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7864   -0.9442    3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -0.0219    0.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7068    1.2427    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.7246   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    0.5858   -1.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7404    0.8382   -2.7647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7602    1.5305   -3.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    1.1988   -4.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    0.1319   -5.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.3785   -6.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -1.5645   -7.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -1.9842   -8.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -2.2517   -6.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -1.7315   -5.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.4037   -4.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1787    0.5753   -5.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.5438   -3.3722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7649   -1.2130   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -1.3348   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    0.0343   -0.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1557    0.9566   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    2.1685   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    0.2963   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    3.1129    3.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    3.0386    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    4.3751    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    2.0449    1.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.7513    6.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    2.0561    7.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705    3.7656    4.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    3.9663    6.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    4.5819    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    1.2757    3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.7963    5.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.4756    5.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738    3.1621    5.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    3.6315    4.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -0.0443    4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    0.2839    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    1.7817    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    1.4530    3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.9680    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -1.9011    2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -1.1517    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.3205    3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -0.8794    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    2.0552    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.9881    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.9193   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    2.6609   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -0.1762   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.5034   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    2.3601   -3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    1.7302   -5.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.0007   -7.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -3.1749   -7.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -2.2598   -5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2502   -4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    0.6448   -6.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    1.5947   -4.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.2121   -3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -2.2251   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.6511   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -1.8009   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -2.0300   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.9832    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    4.6600    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    5.1225    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    4.3145    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 16 15  1  0
 24 25  1  1
 26 15  1  0
 15 61  1  1
 19 18  2  0
 29 30  1  1
 24 23  1  0
 11  9  1  0
 24 18  1  0
  9  8  1  0
  8  7  1  0
 26 27  1  0
  7  4  1  0
 15 14  1  0
  4  2  1  0
 29 28  1  0
  2  1  2  3
 28 27  1  0
  9 10  1  0
 29 14  1  0
  4  5  1  0
 22 20  1  0
  4 33  1  6
 22 23  2  0
 26 70  1  6
 20 19  1  0
 14 60  1  6
 24 26  1  0
  2  3  1  0
 18 17  1  0
 30 31  2  0
 14 13  1  0
 30 32  1  0
 13 12  1  0
  5  6  1  0
 12 11  1  0
 33 34  1  0
 11 29  1  0
 34 35  1  0
 17 16  2  0
 34 36  2  0
 22 65  1  0
 19 64  1  0
 23 66  1  0
 17 63  1  0
 16 62  1  0
 28 73  1  0
 28 74  1  0
 27 71  1  0
 27 72  1  0
 13 58  1  0
 13 59  1  0
 12 56  1  0
 12 57  1  0
 11 55  1  6
 25 67  1  0
 25 68  1  0
 25 69  1  0
  9 51  1  6
  8 49  1  0
  8 50  1  0
  7 47  1  0
  7 48  1  0
  1 37  1  0
  1 38  1  0
 10 52  1  0
 10 53  1  0
 10 54  1  0
  5 42  1  0
  5 43  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 32 75  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.971   1.712   6.432  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.022   2.439   5.299  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.293   3.760   5.239  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.788   1.982   4.033  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.265   1.629   4.376  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.080   2.797   4.928  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.075   0.731   3.436  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.702   1.017   2.804  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.058  -0.257   2.204  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.786  -0.944   3.290  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.810  -0.022   0.937  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.707   1.243   0.949  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.814   1.725  -0.508  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.216   0.586  -1.327  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.740   0.838  -2.765  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.760   1.531  -3.632  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.988   1.199  -4.911  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.263   0.132  -5.584  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.758  -0.379  -6.725  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.154  -1.565  -7.364  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.560  -1.984  -8.440  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.071  -2.252  -6.634  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.441  -1.732  -5.510  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.010  -0.404  -4.897  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.179   0.575  -5.160  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.320  -0.544  -3.372  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.765  -1.213  -2.493  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.330  -1.335  -1.016  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.075   0.034  -0.434  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.156   0.957  -0.357  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.173   2.168  -0.503  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.280   0.296  -0.011  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.775   3.113   3.114  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.267   3.039   1.853  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.143   4.375   1.187  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.731   2.045   1.307  0.00  0.00           O+0
HETATM   37  H   UNK     0       2.468   0.751   6.526  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.424   2.056   7.305  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.571   3.766   4.417  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.738   3.966   6.161  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.002   4.582   5.096  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.780   1.276   3.475  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.309   0.796   5.088  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.110   2.476   5.112  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.674   3.162   5.876  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.114   3.632   4.222  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.970  -0.044   4.205  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.715   0.284   2.667  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.831   1.782   2.038  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.030   1.453   3.553  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.849  -0.968   1.931  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.179  -1.901   2.929  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.188  -1.152   4.183  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.636  -0.321   3.587  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.498  -0.879   0.868  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.322   2.055   1.569  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.698   0.988   1.342  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.857   1.919  -0.780  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.263   2.661  -0.645  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.012  -0.176  -1.385  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.130   1.503  -2.735  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.317   2.360  -3.202  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.759   1.730  -5.466  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.650   0.001  -7.209  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.293  -3.175  -7.068  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.268  -2.260  -5.043  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.098   0.250  -4.660  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.404   0.645  -6.232  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.964   1.595  -4.824  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.196  -1.212  -3.306  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.977  -2.225  -2.853  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.703  -0.651  -2.557  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.135  -1.801  -0.437  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.519  -2.030  -0.961  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.957   0.983   0.219  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.090   4.660   1.122  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.711   5.122   1.746  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.551   4.314   0.174  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    7    2    5   33                                             
CONECT    5    4    6   42   43                                             
CONECT    6    5   44   45   46                                             
CONECT    7    8    4   47   48                                             
CONECT    8    9    7   49   50                                             
CONECT    9   11    8   10   51                                             
CONECT   10    9   52   53   54                                             
CONECT   11    9   12   29   55                                             
CONECT   12   13   11   56   57                                             
CONECT   13   14   12   58   59                                             
CONECT   14   15   29   60   13                                             
CONECT   15   16   26   61   14                                             
CONECT   16   15   17   62                                                  
CONECT   17   18   16   63                                                  
CONECT   18   19   24   17                                                  
CONECT   19   18   20   64                                                  
CONECT   20   21   22   19                                                  
CONECT   21   20                                                            
CONECT   22   20   23   65                                                  
CONECT   23   24   22   66                                                  
CONECT   24   25   23   18   26                                             
CONECT   25   24   67   68   69                                             
CONECT   26   15   27   70   24                                             
CONECT   27   26   28   71   72                                             
CONECT   28   29   27   73   74                                             
CONECT   29   30   28   14   11                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   75                                                       
CONECT   33    4   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   76   77   78                                             
CONECT   36   34                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   32                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
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
    1.9713    1.7120    6.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    2.4393    5.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    3.7596    5.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.9822    4.0334 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2652    1.6292    4.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799    2.7967    4.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    0.7313    3.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    1.0173    2.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.2574    2.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7864   -0.9442    3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -0.0219    0.9366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7068    1.2427    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137    1.7246   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156    0.5858   -1.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7404    0.8382   -2.7647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7602    1.5305   -3.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    1.1988   -4.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    0.1319   -5.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7576   -0.3785   -6.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -1.5645   -7.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -1.9842   -8.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -2.2517   -6.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408   -1.7315   -5.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.4037   -4.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1787    0.5753   -5.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.5438   -3.3722 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7649   -1.2130   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -1.3348   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1104    2.4756    5.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738    3.1621    5.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9702   -0.0443    4.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    0.2839    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    1.7817    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302    1.4530    3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.9680    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792   -1.9011    2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -1.1517    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.3205    3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -0.8794    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216    2.0552    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.9881    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.9193   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    2.6609   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -0.1762   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.5034   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    2.3601   -3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    1.7302   -5.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.0007   -7.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -3.1749   -7.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -2.2598   -5.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2502   -4.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    0.6448   -6.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    1.5947   -4.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.2121   -3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -2.2251   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.6511   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -1.8009   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -2.0300   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.9832    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    4.6600    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    5.1225    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    4.3145    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
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M  END

View in JSmol

Synonyms

Value	Source
Norselate e	Generator

Chemical Formula

C₃₁H₄₂O₅

Average Mass

494.6720 Da

Monoisotopic Mass

494.30322 Da

IUPAC Name

(1S,2R,10R,11S,14R,15S)-14-[(2R,5R)-5-(acetyloxy)-5-ethyl-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-triene-15-carboxylic acid

Traditional Name

(1S,2R,10R,11S,14R,15S)-14-[(2R,5R)-5-(acetyloxy)-5-ethyl-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-triene-15-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])=C([H])C4=C([H])C(=O)C([H])=C([H])[C@]34C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@](OC(=O)C([H])([H])[H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H42O5/c1-7-30(19(2)3,36-21(5)32)16-12-20(4)25-10-11-27-24-9-8-22-18-23(33)13-15-29(22,6)26(24)14-17-31(25,27)28(34)35/h8-9,13,15,18,20,24-27H,2,7,10-12,14,16-17H2,1,3-6H3,(H,34,35)/t20-,24-,25-,26+,27+,29+,30-,31+/m1/s1

InChI Key

JFWKHVJJUMJZAN-RKDCWTDHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Crella sp.	JEOL database	Ma, W. S., et al, J. Nat. Prod. 72, 1842 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
18-hydroxysteroid
18-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
Hydroxysteroid
Delta-1,4-steroid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Cyclic ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Stigmasterols and C24-ethyl derivatives (LMST01040190 )

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	5.58	ALOGPS
logP	6.17	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	143.1 m³·mol⁻¹	ChemAxon
Polarizability	56.66 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048027

Chemspider ID

25052768

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

Not Available

Good Scents ID

Not Available

References

General References

Ma, W. S., et al. (2009). Ma, W. S., et al, J. Nat. Prod. 72, 1842 (2009). J. Nat. Prod..

Showing NP-Card for norselic acid E (NP0034856)

MOL for NP0034856 (norselic acid E)

3D MOL for NP0034856 (norselic acid E)

3D SDF for NP0034856 (norselic acid E)

3D-SDF for NP0034856 (norselic acid E)

PDB for NP0034856 (norselic acid E)

3D PDB for NP0034856 (norselic acid E)

SMILES for NP0034856 (norselic acid E)

INCHI for NP0034856 (norselic acid E)

Structure for NP0034856 (norselic acid E)

3D Structure for NP0034856 (norselic acid E)