NP-MRD: Showing NP-Card for Elfvingic acid D (NP0004131)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 01:37:41 UTC

Updated at

2021-07-15 16:48:20 UTC

NP-MRD ID

NP0004131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Elfvingic acid D

Provided By

NPAtlas

Description

6-Hydroxy-2-methyl-4-oxo-6-[(1S,3S,7R,8R,10S,14R,17R,18S)-7,8,17-trihydroxy-6,6,10,14,18-pentamethyl-13-oxo-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]Octadeca-11,15-dien-15-yl]heptanoic acid belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. Elfvingic acid D is found in Ganoderma applanatum. Based on a literature review very few articles have been published on 6-hydroxy-2-methyl-4-oxo-6-[(1S,3S,7R,8R,10S,14R,17R,18S)-7,8,17-trihydroxy-6,6,10,14,18-pentamethyl-13-oxo-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]Octadeca-11,15-dien-15-yl]heptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012117503D          

 81 85  0  0  0  0            999 V2000
    7.6091    1.9432   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    0.5824   -1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4118   -0.1432   -1.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7878   -0.3249   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    0.1462    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -1.0342    0.1706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3569   -0.0596    0.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6695    0.7375    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.7637   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -0.7574    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.0773    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -2.5034    0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1823   -2.9950    1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -1.2346   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1510   -0.9980   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -1.0453    0.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3898   -1.9960    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -1.8049   -0.5036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5752   -1.0914   -1.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1426    0.1135   -0.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6459    0.0820   -0.4097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2209    0.2540   -1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778   -1.2016    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218    1.2130    0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6450    0.7871    1.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    2.3758    0.5970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5103    3.3606   -0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    2.1067    0.6983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4130    0.6383    0.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7270    0.0177    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.3869    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    1.3603    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    1.0561    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    1.8699   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -0.2389    0.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4038   -0.2799    2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7081   -0.2083   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -1.2859    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    0.2482   -0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    2.4222   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    1.9594    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    2.5941   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    0.7226   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -1.0641   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    0.5219   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -1.6074   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -1.7242    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    0.1381    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    1.3321    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    1.4898    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.1543   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -2.7563    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -3.2622   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -3.9840    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559   -0.9510   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -0.1212   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.8899   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -2.6794   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -1.8179   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.8837   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    0.9494   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    1.3240   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.3102   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573   -0.1895   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0300   -1.5575   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -2.0477    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -1.0245    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0621    1.6427   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1038    1.5655    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    2.8899    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    3.3220   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    2.5470    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    2.6981   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -0.8039    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    0.7725    2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.3834    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    2.3809    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.7487    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -0.9094    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.7900    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405   -0.1812    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 10  1  0  0  0  0
 35 14  1  0  0  0  0
 18 16  1  0  0  0  0
 29 20  1  0  0  0  0
 31 16  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  6  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  6  0  0  0
 13 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 18 58  1  6  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  6  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  6  0  0  0
 25 69  1  0  0  0  0
 26 70  1  1  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 32 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 39 81  1  0  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    7.6091    1.9432   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    0.5824   -1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4118   -0.1432   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878   -0.3249   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    0.1462    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -1.0342    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.0596    0.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6695    0.7375    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.7637   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -0.7574    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.0773    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -2.5034    0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1823   -2.9950    1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -1.2346   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1510   -0.9980   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -1.0453    0.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3898   -1.9960    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -1.8049   -0.5036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5752   -1.0914   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    0.1135   -0.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6459    0.0820   -0.4097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2209    0.2540   -1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778   -1.2016    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218    1.2130    0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6450    0.7871    1.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    2.3758    0.5970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5103    3.3606   -0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    2.1067    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.6383    0.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7270    0.0177    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.3869    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    1.3603    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    1.0561    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    1.8699   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -0.2389    0.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4038   -0.2799    2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7081   -0.2083   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -1.2859    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    0.2482   -0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    2.4222   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    1.9594    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    2.5941   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    0.7226   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -1.0641   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    0.5219   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -1.6074   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -1.7242    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    0.1381    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    1.3321    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    1.4898    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.1543   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -2.7563    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -3.2622   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -3.9840    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559   -0.9510   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -0.1212   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.8899   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -2.6794   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -1.8179   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.8837   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    0.9494   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    1.3240   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.3102   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573   -0.1895   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0300   -1.5575   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -2.0477    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -1.0245    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0621    1.6427   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1038    1.5655    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    2.8899    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    3.3220   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    2.5470    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    2.6981   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -0.8039    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    0.7725    2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.3834    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    2.3809    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.7487    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -0.9094    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.7900    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405   -0.1812    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  1
  2 37  1  0
 37 38  2  0
 37 39  1  0
 35 10  1  0
 35 14  1  0
 18 16  1  0
 29 20  1  0
 31 16  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  6
  3 44  1  0
  3 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 20 61  1  6
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  6
 25 69  1  0
 26 70  1  1
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 39 81  1  0
M  END

  Mrv1652307012117503D          

 81 85  0  0  0  0            999 V2000
    7.6091    1.9432   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    0.5824   -1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4118   -0.1432   -1.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7878   -0.3249   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    0.1462    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -1.0342    0.1706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3569   -0.0596    0.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6695    0.7375    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.7637   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -0.7574    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.0773    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -2.5034    0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1823   -2.9950    1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -1.2346   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1510   -0.9980   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -1.0453    0.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3898   -1.9960    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -1.8049   -0.5036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5752   -1.0914   -1.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1426    0.1135   -0.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6459    0.0820   -0.4097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2209    0.2540   -1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778   -1.2016    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218    1.2130    0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6450    0.7871    1.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    2.3758    0.5970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5103    3.3606   -0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    2.1067    0.6983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4130    0.6383    0.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7270    0.0177    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.3869    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    1.3603    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    1.0561    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    1.8699   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -0.2389    0.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4038   -0.2799    2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7081   -0.2083   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -1.2859    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    0.2482   -0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    2.4222   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    1.9594    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    2.5941   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    0.7226   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -1.0641   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    0.5219   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -1.6074   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -1.7242    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    0.1381    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    1.3321    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    1.4898    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.1543   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -2.7563    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -3.2622   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -3.9840    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559   -0.9510   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -0.1212   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.8899   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -2.6794   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -1.8179   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.8837   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    0.9494   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    1.3240   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.3102   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573   -0.1895   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0300   -1.5575   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -2.0477    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -1.0245    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0621    1.6427   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1038    1.5655    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    2.8899    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    3.3220   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    2.5470    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    2.6981   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -0.8039    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    0.7725    2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.3834    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    2.3809    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.7487    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -0.9094    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.7900    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405   -0.1812    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 10  1  0  0  0  0
 35 14  1  0  0  0  0
 18 16  1  0  0  0  0
 29 20  1  0  0  0  0
 31 16  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  6  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  6  0  0  0
 13 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 18 58  1  6  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  6  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  6  0  0  0
 25 69  1  0  0  0  0
 26 70  1  1  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 32 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 39 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@@](O[H])(C1=C([H])[C@@]([H])(O[H])[C@@]2(C([H])([H])[H])[C@]34O[C@@]3([H])C([H])([H])[C@]3([H])[C@](C4=C([H])C(=O)[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O9/c1-14(24(36)37)8-15(31)12-27(5,38)19-10-21(34)29(7)28(19,6)20(33)9-18-26(4)13-16(32)23(35)25(2,3)17(26)11-22-30(18,29)39-22/h9-10,14,16-17,21-23,32,34-35,38H,8,11-13H2,1-7H3,(H,36,37)/t14-,16-,17+,21-,22+,23+,26+,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
DRCONWGQHWLZJX-QDZNSAOJSA-N

> <FORMULA>
C30H42O9

> <MOLECULAR_WEIGHT>
546.657

> <EXACT_MASS>
546.282882932

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.41119088020489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6R)-6-hydroxy-2-methyl-4-oxo-6-[(1S,3S,5R,7R,8R,10S,14R,17R,18S)-7,8,17-trihydroxy-6,6,10,14,18-pentamethyl-13-oxo-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadeca-11,15-dien-15-yl]heptanoic acid

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.0515542336666654

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.43509401028276

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0071433002510926

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1390339498292406

> <JCHEM_POLAR_SURFACE_AREA>
164.89

> <JCHEM_REFRACTIVITY>
141.2135

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R)-6-hydroxy-2-methyl-4-oxo-6-[(1S,3S,5R,7R,8R,10S,14R,17R,18S)-7,8,17-trihydroxy-6,6,10,14,18-pentamethyl-13-oxo-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadeca-11,15-dien-15-yl]heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    7.6091    1.9432   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    0.5824   -1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4118   -0.1432   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878   -0.3249   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    0.1462    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -1.0342    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.0596    0.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6695    0.7375    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.7637   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -0.7574    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.0773    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -2.5034    0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1823   -2.9950    1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -1.2346   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1510   -0.9980   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -1.0453    0.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3898   -1.9960    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -1.8049   -0.5036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5752   -1.0914   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    0.1135   -0.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6459    0.0820   -0.4097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2209    0.2540   -1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778   -1.2016    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218    1.2130    0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6450    0.7871    1.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    2.3758    0.5970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5103    3.3606   -0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    2.1067    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.6383    0.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7270    0.0177    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.3869    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    1.3603    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    1.0561    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    1.8699   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -0.2389    0.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4038   -0.2799    2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7081   -0.2083   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -1.2859    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    0.2482   -0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    2.4222   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    1.9594    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    2.5941   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    0.7226   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -1.0641   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    0.5219   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -1.6074   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -1.7242    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    0.1381    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    1.3321    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    1.4898    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.1543   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -2.7563    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -3.2622   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -3.9840    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559   -0.9510   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -0.1212   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.8899   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -2.6794   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -1.8179   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.8837   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    0.9494   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    1.3240   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.3102   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573   -0.1895   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0300   -1.5575   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -2.0477    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -1.0245    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0621    1.6427   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1038    1.5655    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    2.8899    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    3.3220   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    2.5470    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    2.6981   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -0.8039    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    0.7725    2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.3834    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    2.3809    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.7487    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -0.9094    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.7900    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405   -0.1812    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  1
  2 37  1  0
 37 38  2  0
 37 39  1  0
 35 10  1  0
 35 14  1  0
 18 16  1  0
 29 20  1  0
 31 16  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  6
  3 44  1  0
  3 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 20 61  1  6
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  6
 25 69  1  0
 26 70  1  1
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 39 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.609   1.943  -0.669  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.732   0.582  -1.270  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.412  -0.143  -1.355  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.788  -0.325  -0.024  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.386   0.146   0.950  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.504  -1.034   0.171  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.357  -0.060   0.401  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.670   0.738   1.623  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.354   0.764  -0.745  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.051  -0.757   0.455  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.950  -2.077   0.257  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.511  -2.503   0.370  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.182  -2.995   1.606  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.156  -1.235  -0.032  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.151  -0.998  -1.506  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.569  -1.045   0.265  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.390  -1.996   0.828  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.522  -1.805  -0.504  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.575  -1.091  -1.232  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.143   0.114  -0.588  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.646   0.082  -0.410  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.221   0.254  -1.830  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.178  -1.202   0.123  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.122   1.213   0.427  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.645   0.787   1.678  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.217   2.376   0.597  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.510   3.361  -0.383  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.756   2.107   0.698  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.413   0.638   0.594  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.727   0.018   1.917  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.947   0.387   0.369  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.083   1.360   0.307  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.341   1.056   0.129  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.066   1.870  -0.469  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.724  -0.239   0.718  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.404  -0.280   2.210  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.708  -0.208  -0.489  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.356  -1.286   0.018  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.993   0.248  -0.329  0.00  0.00           O+0
HETATM   40  H   UNK     0       6.628   2.422  -0.938  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.765   1.959   0.437  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.405   2.594  -1.082  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.177   0.723  -2.294  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.528  -1.064  -1.931  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.731   0.522  -1.947  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.296  -1.607  -0.770  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.639  -1.724   1.028  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.097   0.138   2.433  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.818   1.332   1.997  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.456   1.490   1.330  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.392   0.154  -1.535  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.761  -2.756   0.047  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.316  -3.262  -0.443  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.283  -3.984   1.616  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.256  -0.951  -1.636  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.378  -0.121  -1.907  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.214  -1.890  -2.047  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.117  -2.679  -1.103  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.390  -1.818  -1.501  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.138  -0.884  -2.264  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.011   0.949  -1.354  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.349   1.324  -2.078  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.619  -0.310  -2.553  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.257  -0.190  -1.838  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.030  -1.558  -0.513  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.482  -2.048   0.170  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.681  -1.024   1.119  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.062   1.643  -0.058  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.104   1.565   2.082  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.564   2.890   1.549  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.762   3.322  -1.028  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.364   2.547   1.630  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.287   2.698  -0.134  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.429  -0.804   1.915  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.102   0.773   2.673  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.815  -0.383   2.456  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.440   2.381   0.393  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.232   0.749   2.570  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.492  -0.909   2.373  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.236  -0.790   2.746  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.640  -0.181   0.319  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   37   43                                             
CONECT    3    2    4   44   45                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   46   47                                             
CONECT    7    6    8    9   10                                             
CONECT    8    7   48   49   50                                             
CONECT    9    7   51                                                       
CONECT   10    7   11   35                                                  
CONECT   11   10   12   52                                                  
CONECT   12   11   13   14   53                                             
CONECT   13   12   54                                                       
CONECT   14   12   15   16   35                                             
CONECT   15   14   55   56   57                                             
CONECT   16   14   17   18   31                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   16   58                                             
CONECT   19   18   20   59   60                                             
CONECT   20   19   21   29   61                                             
CONECT   21   20   22   23   24                                             
CONECT   22   21   62   63   64                                             
CONECT   23   21   65   66   67                                             
CONECT   24   21   25   26   68                                             
CONECT   25   24   69                                                       
CONECT   26   24   27   28   70                                             
CONECT   27   26   71                                                       
CONECT   28   26   29   72   73                                             
CONECT   29   28   30   31   20                                             
CONECT   30   29   74   75   76                                             
CONECT   31   29   32   16                                                  
CONECT   32   31   33   77                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   10   14                                             
CONECT   36   35   78   79   80                                             
CONECT   37    2   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   81                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   39                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
    7.6091    1.9432   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    0.5824   -1.2704 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4118   -0.1432   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878   -0.3249   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    0.1462    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -1.0342    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -0.0596    0.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6695    0.7375    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.7637   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -0.7574    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.0773    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -2.5034    0.3704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1823   -2.9950    1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -1.2346   -0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1510   -0.9980   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -1.0453    0.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3898   -1.9960    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -1.8049   -0.5036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5752   -1.0914   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    0.1135   -0.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6459    0.0820   -0.4097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2209    0.2540   -1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778   -1.2016    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1218    1.2130    0.4265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6450    0.7871    1.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168    2.3758    0.5970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5103    3.3606   -0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    2.1067    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.6383    0.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7270    0.0177    1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.3869    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    1.3603    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    1.0561    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    1.8699   -0.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -0.2389    0.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4038   -0.2799    2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7081   -0.2083   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -1.2859    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    0.2482   -0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280    2.4222   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    1.9594    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    2.5941   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    0.7226   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -1.0641   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310    0.5219   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -1.6074   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -1.7242    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    0.1381    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    1.3321    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    1.4898    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.1543   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -2.7563    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -3.2622   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -3.9840    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559   -0.9510   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3778   -0.1212   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.8899   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -2.6794   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -1.8179   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -0.8837   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    0.9494   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    1.3240   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.3102   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573   -0.1895   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0300   -1.5575   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818   -2.0477    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -1.0245    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0621    1.6427   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1038    1.5655    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    2.8899    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    3.3220   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    2.5470    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    2.6981   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -0.8039    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    0.7725    2.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.3834    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    2.3809    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.7487    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -0.9094    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.7900    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405   -0.1812    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  1
  2 37  1  0
 37 38  2  0
 37 39  1  0
 35 10  1  0
 35 14  1  0
 18 16  1  0
 29 20  1  0
 31 16  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  6
  3 44  1  0
  3 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 20 61  1  6
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  6
 25 69  1  0
 26 70  1  1
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 39 81  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-Hydroxy-2-methyl-4-oxo-6-[(1S,3S,7R,8R,10S,14R,17R,18S)-7,8,17-trihydroxy-6,6,10,14,18-pentamethyl-13-oxo-2-oxapentacyclo[9.7.0.0,.0,.0,]octadeca-11,15-dien-15-yl]heptanoate	Generator
Elfvingate D	Generator

Chemical Formula

C₃₀H₄₂O₉

Average Mass

546.6570 Da

Monoisotopic Mass

546.28288 Da

IUPAC Name

(2R,6R)-6-hydroxy-2-methyl-4-oxo-6-[(1S,3S,5R,7R,8R,10S,14R,17R,18S)-7,8,17-trihydroxy-6,6,10,14,18-pentamethyl-13-oxo-2-oxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{14,18}]octadeca-11,15-dien-15-yl]heptanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CC(=O)CC(C)(O)C1=C[C@@H](O)[C@@]2(C)[C@]34O[C@H]3CC3C(C)(C)[C@@H](O)[C@H](O)C[C@]3(C)C4=CC(=O)[C@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H42O9/c1-14(24(36)37)8-15(31)12-27(5,38)19-10-21(34)29(7)28(19,6)20(33)9-18-26(4)13-16(32)23(35)25(2,3)17(26)11-22-30(18,29)39-22/h9-10,14,16-17,21-23,32,34-35,38H,8,11-13H2,1-7H3,(H,36,37)/t14?,16-,17?,21-,22+,23+,26+,27?,28+,29-,30-/m1/s1

InChI Key

DRCONWGQHWLZJX-QDZNSAOJSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma applanatum	NPAtlas	11975498

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Oxepane
Keto acid
Beta-hydroxy ketone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.56	ALOGPS
logP	1.05	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.21 m³·mol⁻¹	ChemAxon
Polarizability	58.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006725

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585000

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Elfvingic acid D (NP0004131)

MOL for NP0004131 (Elfvingic acid D)

3D MOL for NP0004131 (Elfvingic acid D)

3D SDF for NP0004131 (Elfvingic acid D)

3D-SDF for NP0004131 (Elfvingic acid D)

PDB for NP0004131 (Elfvingic acid D)

3D PDB for NP0004131 (Elfvingic acid D)

SMILES for NP0004131 (Elfvingic acid D)

INCHI for NP0004131 (Elfvingic acid D)

Structure for NP0004131 (Elfvingic acid D)

3D Structure for NP0004131 (Elfvingic acid D)