NP-MRD: Showing NP-Card for 14-acetoxy-15-hydroxyirpexan (NP0003577)

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Record Information

Version

2.0

Created at

2020-12-09 00:47:24 UTC

Updated at

2021-07-15 16:46:47 UTC

NP-MRD ID

NP0003577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-acetoxy-15-hydroxyirpexan

Provided By

NPAtlas

Description

14-acetoxy-15-hydroxyirpexan is found in Irpex and Irpex sp. 93028. 14-acetoxy-15-hydroxyirpexan was first documented in 2000 (PMID: 11132959). Based on a literature review very few articles have been published on (6E,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-2,6,18,22-tetraen-11-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

114114  0  0  0  0            999 V2000
   -0.7141   -1.6750   -2.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -0.4799   -1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    0.6408   -2.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -0.5929   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835    0.4858    0.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5400    0.7288    1.5262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9248    0.7851    1.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6650   -0.4590    1.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -1.4788    0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -2.7129    0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0511   -3.6468   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -4.5635    0.8604 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1133   -5.7395   -0.0068 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7319   -6.6685    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -5.0246    1.9122 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9213   -4.4856    3.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -4.8319    1.4945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0285   -5.7421    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -3.3783    1.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7038   -3.5582   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -0.0691    0.5007 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0268   -1.1915    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.2435   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    1.1408    1.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8918    1.6992    0.9186 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8626    2.1401   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.8211   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    0.9351   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    2.3423   -2.7880 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5967    3.2243   -3.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9010    2.5511   -3.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258    2.9886   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7373    4.1751   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    2.3399   -2.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    0.6218    0.6935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6480    0.7329   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.5489    1.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    1.7428    1.6082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5589    1.9528    1.9869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5077    2.2794    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113    1.5297    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127    0.3738    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4920    1.8482   -0.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8373    2.3144    0.0363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6136    1.3920    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7501    0.8706    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5484   -0.0691    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2236    1.2116   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -2.4104   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -1.3973   -3.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -2.1749   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    1.4115   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    0.0055    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    1.7492    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    1.3013    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    1.5430    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -0.8931    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -2.6772    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -4.1135    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -6.2210   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -5.3702   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -6.8812    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -6.1383    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -4.7321    3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -5.0490    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -6.1520    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -2.8833    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -3.4490   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -1.9328    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -1.6938    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796   -0.8149    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -0.2722   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    2.0081    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    0.8710    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    2.6508    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    1.0630    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    2.8029   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3616    0.5684   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.0816   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042    1.5450   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    2.9118   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    1.4656   -3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625    4.0925   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    3.6340   -4.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    1.6968   -3.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    5.0725   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    4.3887   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9456    3.9714   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5810    2.1087   -3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023    3.0202   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2225    1.4019   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035    0.1278   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.3379   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217    1.7989   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -1.3634    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    2.7227    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    1.5165    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    2.7658    2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686    1.0587    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    3.1247    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275   -0.3306    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032    0.6064    2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7048   -0.2630    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5967    0.9480   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    2.6084   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732    3.2919    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4373    2.6108   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3609    1.1084    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3325   -0.5794    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0366    0.4813    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8726   -0.8077    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4363    2.3005   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1611    0.6784   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4288    0.9521   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  3  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  3  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 19 10  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  5 52  1  6  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8 57  1  1  0  0  0
 10 58  1  1  0  0  0
 12 59  1  1  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  1  0  0  0
 16 64  1  0  0  0  0
 17 65  1  1  0  0  0
 18 66  1  0  0  0  0
 19 67  1  1  0  0  0
 20 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 23 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 85  1  0  0  0  0
 33 86  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 96  1  0  0  0  0
 38 97  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 40100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 42103  1  0  0  0  0
 43104  1  0  0  0  0
 43105  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 45108  1  0  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 48112  1  0  0  0  0
 48113  1  0  0  0  0
 48114  1  0  0  0  0
M  END

     RDKit          3D

114114  0  0  0  0  0  0  0  0999 V2000
   -0.7141   -1.6750   -2.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -0.4799   -1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    0.6408   -2.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -0.5929   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835    0.4858    0.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5400    0.7288    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    0.7851    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -0.4590    1.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -1.4788    0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -2.7129    0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0511   -3.6468   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -4.5635    0.8604 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1133   -5.7395   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -6.6685    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -5.0246    1.9122 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9213   -4.4856    3.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -4.8319    1.4945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0285   -5.7421    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -3.3783    1.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7038   -3.5582   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -0.0691    0.5007 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0268   -1.1915    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.2435   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    1.1408    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    1.6992    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    2.1401   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117103D          

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   10.5810    2.1087   -3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0039    2.6084   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732    3.2919    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4373    2.6108   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3325   -0.5794    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0366    0.4813    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8726   -0.8077    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4363    2.3005   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1611    0.6784   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4288    0.9521   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
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 19 10  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
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  5 52  1  6  0  0  0
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 48112  1  0  0  0  0
 48113  1  0  0  0  0
 48114  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H66O10/c1-25(2)14-10-16-27(5)18-12-22-37(8,44)31(46-29(7)40)20-21-32(48-36-35(43)34(42)33(41)30(24-39)47-36)38(9,45)23-13-19-28(6)17-11-15-26(3)4/h14-15,18-19,30-36,39,41-45H,10-13,16-17,20-24H2,1-9H3/b27-18+,28-19+/t30-,31-,32-,33-,34+,35+,36+,37+,38+/m1/s1

> <INCHI_KEY>
IULXNECTRWHKDM-FHSNOABGSA-N

> <FORMULA>
C38H66O10

> <MOLECULAR_WEIGHT>
682.936

> <EXACT_MASS>
682.465598325

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.01298015038418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10S,11R,14R,15S,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-2,6,18,22-tetraen-11-yl acetate

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.967331155999999

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.100126169817482

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197527708335606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083554671099

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
190.72380000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10S,11R,14R,15S,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-2,6,18,22-tetraen-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114114  0  0  0  0  0  0  0  0999 V2000
   -0.7141   -1.6750   -2.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -0.4799   -1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    0.6408   -2.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -0.5929   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835    0.4858    0.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5400    0.7288    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    0.7851    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -0.4590    1.0300 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -1.4788    0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -2.7129    0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0511   -3.6468   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -4.5635    0.8604 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1133   -5.7395   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -6.6685    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -5.0246    1.9122 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9213   -4.4856    3.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -4.8319    1.4945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0285   -5.7421    0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -3.3783    1.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7038   -3.5582   -0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -0.0691    0.5007 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0268   -1.1915    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.2435   -0.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    1.1408    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    1.6992    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    2.1401   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.8211   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524    0.9351   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    2.3423   -2.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967    3.2243   -3.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010    2.5511   -3.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258    2.9886   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7373    4.1751   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    2.3399   -2.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    0.6218    0.6935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6480    0.7329   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.5489    1.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    1.7428    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    1.9528    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5077    2.2794    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113    1.5297    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9127    0.3738    1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4920    1.8482   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8373    2.3144    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6136    1.3920    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7501    0.8706    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5484   -0.0691    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2236    1.2116   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -2.4104   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -1.3973   -3.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -2.1749   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    1.4115   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    0.0055    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    1.7492    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    1.3013    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    1.5430    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -0.8931    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -2.6772    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -4.1135    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -6.2210   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -5.3702   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -6.8812    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167   -6.1383    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -4.7321    3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -5.0490    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -6.1520    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -2.8833    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -3.4490   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -1.9328    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -1.6938    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796   -0.8149    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -0.2722   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    2.0081    1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    0.8710    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    2.6508    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    1.0630    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    2.8029   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3616    0.5684   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.0816   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042    1.5450   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    2.9118   -2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    1.4656   -3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6625    4.0925   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    3.6340   -4.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    1.6968   -3.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    5.0725   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    4.3887   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9456    3.9714   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5810    2.1087   -3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023    3.0202   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2225    1.4019   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035    0.1278   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.3379   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217    1.7989   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -1.3634    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    2.7227    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    1.5165    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    2.7658    2.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686    1.0587    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    3.1247    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275   -0.3306    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032    0.6064    2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7048   -0.2630    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5967    0.9480   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    2.6084   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732    3.2919    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4373    2.6108   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3609    1.1084    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3325   -0.5794    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0366    0.4813    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8726   -0.8077    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4363    2.3005   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1611    0.6784   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4288    0.9521   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 21 23  1  6
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
  5 35  1  0
 35 36  1  0
 35 37  1  1
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 46 48  1  0
 19 10  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  6
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  1
 10 58  1  1
 12 59  1  1
 13 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  1
 16 64  1  0
 17 65  1  1
 18 66  1  0
 19 67  1  1
 20 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 36 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 42101  1  0
 42102  1  0
 42103  1  0
 43104  1  0
 43105  1  0
 44106  1  0
 44107  1  0
 45108  1  0
 47109  1  0
 47110  1  0
 47111  1  0
 48112  1  0
 48113  1  0
 48114  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      -0.714  -1.675  -2.684  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.838  -0.480  -1.834  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.606   0.641  -2.288  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.230  -0.593  -0.480  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.383   0.486   0.340  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.540   0.729   1.526  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.925   0.785   1.182  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.665  -0.459   1.030  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.238  -1.479   0.208  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.342  -2.713   0.783  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.051  -3.647  -0.011  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.647  -4.564   0.860  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.113  -5.739  -0.007  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.732  -6.668   0.830  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.692  -5.025   1.912  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.921  -4.486   3.178  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.265  -4.832   1.494  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.029  -5.742   0.451  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.003  -3.378   1.004  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.704  -3.558  -0.183  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.122  -0.069   0.501  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.027  -1.192   0.886  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.061   0.244  -0.826  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.526   1.141   1.303  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.892   1.699   0.919  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.863   2.140  -0.490  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.720   1.821  -1.428  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.852   0.935  -1.090  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.484   2.342  -2.788  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.597   3.224  -3.237  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.901   2.551  -3.312  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.926   2.989  -2.592  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.737   4.175  -1.703  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.267   2.340  -2.636  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.883   0.622   0.694  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.648   0.733  -0.581  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.315  -0.549   1.329  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.130   1.743   1.608  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.559   1.953   1.987  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.508   2.279   0.917  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.611   1.530   0.756  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.913   0.374   1.628  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.492   1.848  -0.384  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.837   2.314   0.036  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.614   1.392   0.867  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.750   0.871   0.374  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.548  -0.069   1.215  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.224   1.212  -0.981  0.00  0.00           C+0
HETATM   49  H   UNK     0      -1.532  -2.410  -2.518  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.816  -1.397  -3.774  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.254  -2.175  -2.504  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.201   1.412  -0.327  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.721   0.006   2.346  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.858   1.749   1.934  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.376   1.301   2.113  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.085   1.543   0.376  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.925  -0.893   2.003  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.780  -2.677   1.812  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.550  -4.114   1.325  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.222  -6.221  -0.480  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.785  -5.370  -0.804  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.652  -6.881   0.482  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.817  -6.138   2.048  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.833  -4.732   3.457  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.420  -5.049   2.311  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.864  -6.152   0.494  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.629  -2.883   1.752  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.687  -3.449  -0.064  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.147  -1.933   0.094  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.760  -1.694   1.843  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.080  -0.815   1.112  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.670  -0.272  -1.418  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.829   2.008   1.168  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.564   0.871   2.368  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.973   2.651   1.527  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.718   1.063   1.202  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.012   2.803  -0.741  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.362   0.568  -2.006  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.496   0.082  -0.470  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.604   1.545  -0.520  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.521   2.912  -2.804  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.391   1.466  -3.485  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.662   4.093  -2.527  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.300   3.634  -4.238  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.044   1.697  -3.961  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.427   5.072  -2.303  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.679   4.389  -1.138  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.946   3.971  -0.959  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.581   2.109  -3.689  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.002   3.020  -2.190  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.223   1.402  -2.055  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.604   0.128  -0.528  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.085   0.338  -1.481  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.822   1.799  -0.804  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.877  -1.363   1.005  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.746   2.723   1.234  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.610   1.517   2.614  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.627   2.766   2.801  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.969   1.059   2.552  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.377   3.125   0.238  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.027  -0.331   1.683  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.203   0.606   2.638  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.705  -0.263   1.134  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.597   0.948  -1.056  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.004   2.608  -1.064  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.773   3.292   0.610  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.437   2.611  -0.892  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.361   1.108   1.879  0.00  0.00           H+0
HETATM  109  H   UNK     0     -12.332  -0.579   0.647  0.00  0.00           H+0
HETATM  110  H   UNK     0     -12.037   0.481   2.065  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.873  -0.808   1.665  0.00  0.00           H+0
HETATM  112  H   UNK     0     -11.436   2.301  -1.072  0.00  0.00           H+0
HETATM  113  H   UNK     0     -12.161   0.678  -1.206  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.429   0.952  -1.734  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   35   52                                             
CONECT    6    5    7   53   54                                             
CONECT    7    6    8   55   56                                             
CONECT    8    7    9   21   57                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   19   58                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   15   59                                             
CONECT   13   12   14   60   61                                             
CONECT   14   13   62                                                       
CONECT   15   12   16   17   63                                             
CONECT   16   15   64                                                       
CONECT   17   15   18   19   65                                             
CONECT   18   17   66                                                       
CONECT   19   17   20   10   67                                             
CONECT   20   19   68                                                       
CONECT   21    8   22   23   24                                             
CONECT   22   21   69   70   71                                             
CONECT   23   21   72                                                       
CONECT   24   21   25   73   74                                             
CONECT   25   24   26   75   76                                             
CONECT   26   25   27   77                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   78   79   80                                             
CONECT   29   27   30   81   82                                             
CONECT   30   29   31   83   84                                             
CONECT   31   30   32   85                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   86   87   88                                             
CONECT   34   32   89   90   91                                             
CONECT   35    5   36   37   38                                             
CONECT   36   35   92   93   94                                             
CONECT   37   35   95                                                       
CONECT   38   35   39   96   97                                             
CONECT   39   38   40   98   99                                             
CONECT   40   39   41  100                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  101  102  103                                             
CONECT   43   41   44  104  105                                             
CONECT   44   43   45  106  107                                             
CONECT   45   44   46  108                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  109  110  111                                             
CONECT   48   46  112  113  114                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  228    0
END

RDKit          3D

114114  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(6E,18E)-10,15-Dihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-2,6,18,22-tetraen-11-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₆O₁₀

Average Mass

682.9360 Da

Monoisotopic Mass

682.46560 Da

IUPAC Name

(6E,10S,11R,14R,15S,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-2,6,18,22-tetraen-11-yl acetate

Traditional Name

(6E,10S,11R,14R,15S,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracosa-2,6,18,22-tetraen-11-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CCC(C)(O)C(CCC(OC(C)=O)C(C)(O)CC\C=C(/C)CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C38H66O10/c1-25(2)14-10-16-27(5)18-12-22-37(8,44)31(46-29(7)40)20-21-32(48-36-35(43)34(42)33(41)30(24-39)47-36)38(9,45)23-13-19-28(6)17-11-15-26(3)4/h14-15,18-19,30-36,39,41-45H,10-13,16-17,20-24H2,1-9H3/b27-18+,28-19+/t30-,31?,32?,33-,34+,35+,36+,37?,38?/m1/s1

InChI Key

IULXNECTRWHKDM-FHSNOABGSA-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
Irpex	NPAtlas	11132959
Irpex sp. 93028	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.71	ALOGPS
logP	4.97	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	190.72 m³·mol⁻¹	ChemAxon
Polarizability	79.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014233

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8570261

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10394820

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Silberborth S, Erkel G, Anke T, Sterner O: The irpexans, a new group of biologically active metabolites produced by the basidiomycete Irpex sp. 93028. J Antibiot (Tokyo). 2000 Oct;53(10):1137-44. doi: 10.7164/antibiotics.53.1137. [PubMed:11132959 ]

Showing NP-Card for 14-acetoxy-15-hydroxyirpexan (NP0003577)

MOL for NP0003577 (14-acetoxy-15-hydroxyirpexan)

3D MOL for NP0003577 (14-acetoxy-15-hydroxyirpexan)

3D SDF for NP0003577 (14-acetoxy-15-hydroxyirpexan)

3D-SDF for NP0003577 (14-acetoxy-15-hydroxyirpexan)

PDB for NP0003577 (14-acetoxy-15-hydroxyirpexan)

3D PDB for NP0003577 (14-acetoxy-15-hydroxyirpexan)

SMILES for NP0003577 (14-acetoxy-15-hydroxyirpexan)

INCHI for NP0003577 (14-acetoxy-15-hydroxyirpexan)

Structure for NP0003577 (14-acetoxy-15-hydroxyirpexan)

3D Structure for NP0003577 (14-acetoxy-15-hydroxyirpexan)