NP-MRD: Showing NP-Card for 2,4-trans-isoannonacin-10-one (NP0083723)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 04:40:50 UTC

Updated at

2022-04-29 04:40:50 UTC

NP-MRD ID

NP0083723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4-trans-isoannonacin-10-one

Description

2,4-trans-isoannonacin-10-one is found in Annona muricata . Based on a literature review very few articles have been published on (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-6-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206402D          

 44 45  0  0  1  0            999 V2000
   -5.5648  -11.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1154  -11.2943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9359  -11.2080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2715  -10.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208  -11.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2413  -11.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7263  -12.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5467  -12.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0317  -13.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8521  -12.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3371  -13.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1575  -13.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6425  -14.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4629  -14.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9479  -14.7815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6929  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3604  -16.0510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3604  -16.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0748  -17.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0748  -18.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7893  -16.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0278  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7729  -14.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8124  -15.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6961  -13.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634  -10.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097  -11.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0953  -10.6042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0953   -9.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808  -11.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519  -11.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771  -11.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060  -11.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350  -11.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639  -11.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178  -11.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960  -11.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029  -12.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  1  0  0  0
  3  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
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  2  0  0  0  0
  9 25  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 27 42  1  6  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
   13.7259    0.4466   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5170    0.1589   -2.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5149   -0.6387   -1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9662   -0.0159   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2527    1.2719   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.8561    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110    0.9416    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200    0.5392    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    1.5721   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    2.3601    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    1.8378    1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    1.0342    1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661   -0.2853    1.2552 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1621   -0.1186   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.0615    1.3149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3033   -1.6012    2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -1.2079    2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -0.8545    1.4272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1557   -2.0755    0.7681 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6725   -3.1539    0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -1.7583   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -2.9607   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -3.6801   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -2.9188    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   -2.3362   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -2.5089   -2.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944   -1.5185   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5716   -0.3176   -1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7821    0.5648   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9526    1.0529   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1490    1.9443    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4533    1.2924   -0.3468 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5627    2.2687   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6368    1.5281    0.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.9364    1.5071   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0274    0.8029    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3452    0.5862   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8532    0.3896    1.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0930    0.1794    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6554   -0.9045    1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7217    0.2302    0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -0.3983    0.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6224    0.6659   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9681   -0.5040   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5276    1.2875   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    1.0573   -3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9494   -0.4802   -3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6887   -0.8793   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646   -1.6542   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928   -0.7748   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    0.2228   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4280    1.2250   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9858    1.9910   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319    2.8876    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    1.9452    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    0.0516    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153    1.4539    1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9515   -0.2300    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8361    0.0014   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    1.1958   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722    2.3823   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6075    3.1737    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467    3.0758    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    1.3794    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563    2.7909    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439    0.9741    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    1.6850    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -0.9446    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.6758   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -1.9407    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -2.7342    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589   -1.2974    3.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.2906    3.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -2.0390    3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.0263    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -2.4085    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -3.3392   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.9163   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -1.3935   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -3.6942   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -2.7278   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970   -4.1790    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -4.5671   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -2.1667    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -3.6507    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541   -1.2173    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4334   -2.2112   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893   -0.6542   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364    0.2490   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6656    0.0079   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    1.4189   -2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9215    0.2425    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0512    1.6880    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0109    2.8101   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2134    2.3981    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4032    0.8862   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9847    2.5657   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2477    3.1805    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7925    2.0509    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2175    2.5861   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6906    1.0790   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5163   -0.4871   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4256    1.1465   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1832    0.9272    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 42  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 39 40  2  0
 39 41  1  0
 15 13  1  0
 13 14  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 42 15  1  0
 41 32  1  0
 15 70  1  6
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  1
 19 76  1  1
 20 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 24 84  1  0
 24 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  6
 33 97  1  0
 33 98  1  0
 34 99  1  1
 35100  1  0
 35101  1  0
 37102  1  0
 37103  1  0
 37104  1  0
 13 68  1  1
 14 69  1  0
 12 66  1  0
 12 67  1  0
 11 64  1  0
 11 65  1  0
 10 62  1  0
 10 63  1  0
  9 60  1  0
  9 61  1  0
  8 58  1  0
  8 59  1  0
  7 56  1  0
  7 57  1  0
  6 54  1  0
  6 55  1  0
  5 52  1  0
  5 53  1  0
  4 50  1  0
  4 51  1  0
  3 48  1  0
  3 49  1  0
  2 46  1  0
  2 47  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652304292206402D          

 44 45  0  0  1  0            999 V2000
   -5.5648  -11.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1154  -11.2943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9359  -11.2080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2715  -10.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4208  -11.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2413  -11.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7263  -12.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5467  -12.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0317  -13.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8521  -12.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3371  -13.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1575  -13.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6425  -14.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4629  -14.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9479  -14.7815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6929  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3604  -16.0510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3604  -16.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0748  -17.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0748  -18.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7893  -16.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0278  -15.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7729  -14.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8124  -15.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6961  -13.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634  -10.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097  -11.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0953  -10.6042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0953   -9.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808  -11.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519  -11.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771  -11.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060  -11.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350  -11.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639  -11.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784  -10.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178  -11.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960  -11.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029  -12.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  1  0  0  0
  3  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
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 22 24  2  0  0  0  0
  9 25  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 27 42  1  6  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]([H])(O1)[C@H](O)CCCCC(=O)CCCCC[C@@H]1C[C@@H](CC(C)=O)C(=O)O1)[C@@H](O)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3/t28-,30-,31+,32-,33-,34-/m1/s1

> <INCHI_KEY>
LAURKABBYLWMNU-DQZGVITRSA-N

> <FORMULA>
C35H62O7

> <MOLECULAR_WEIGHT>
594.874

> <EXACT_MASS>
594.449554336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.80088377926666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-6-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
7.703614295333333

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.5010546778547

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.898969883708439

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1486649832094162

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
166.46219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-6-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  H   UNK     0     -10.388 -22.374   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -9.549 -21.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.080 -20.922   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -11.707 -19.515   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -11.986 -22.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.517 -22.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.422 -23.252   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.954 -23.092   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.859 -24.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.391 -24.176   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.296 -25.422   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.827 -25.261   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.733 -26.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -23.264 -26.346   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -24.169 -27.592   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -23.693 -29.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -24.939 -29.962   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -24.939 -31.502   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -26.273 -32.272   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -26.273 -33.812   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -27.607 -31.502   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -26.185 -29.057   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -25.709 -27.592   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -27.650 -29.533   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -16.233 -25.744   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.518 -19.938   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.112 -20.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.778 -19.795   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.778 -18.255   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.444 -20.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.110 -19.795   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.777 -20.565   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.443 -19.795   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.891 -20.565   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.224 -19.795   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.558 -20.565   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.892 -19.795   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.225 -20.565   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.559 -19.795   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.893 -20.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.226 -19.795   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      -5.820 -21.403   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      -7.272 -22.096   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.779 -22.416   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26   44                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22   15                                                       
CONECT   24   22                                                            
CONECT   25    9                                                            
CONECT   26    2   27                                                       
CONECT   27   26   28   42   43                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   27                                                            
CONECT   43   27   44                                                       
CONECT   44   43    2                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₂O₇

Average Mass

594.8740 Da

Monoisotopic Mass

594.44955 Da

IUPAC Name

(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-6-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one

Traditional Name

(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-6-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]([H])(O1)[C@H](O)CCCCC(=O)CCCCC[C@@H]1C[C@@H](CC(C)=O)C(=O)O1)[C@@H](O)CCCCCCCCCCCC

InChI Identifier

InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3/t28-,30-,31+,32-,33-,34-/m1/s1

InChI Key

LAURKABBYLWMNU-DQZGVITRSA-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
Annona muricata	Plant	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	6.61	ALOGPS
logP	7.7	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	166.46 m³·mol⁻¹	ChemAxon
Polarizability	73.8 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00052600

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163184263

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2,4-trans-isoannonacin-10-one (NP0083723)

MOL for NP0083723 (2,4-trans-isoannonacin-10-one)

3D MOL for NP0083723 (2,4-trans-isoannonacin-10-one)

3D SDF for NP0083723 (2,4-trans-isoannonacin-10-one)

3D-SDF for NP0083723 (2,4-trans-isoannonacin-10-one)

PDB for NP0083723 (2,4-trans-isoannonacin-10-one)

3D PDB for NP0083723 (2,4-trans-isoannonacin-10-one)

SMILES for NP0083723 (2,4-trans-isoannonacin-10-one)

INCHI for NP0083723 (2,4-trans-isoannonacin-10-one)

Structure for NP0083723 (2,4-trans-isoannonacin-10-one)

3D Structure for NP0083723 (2,4-trans-isoannonacin-10-one)