NP-MRD: Showing NP-Card for (5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one (NP0256324)

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Record Information

Version

1.0

Created at

2022-09-07 21:06:39 UTC

Updated at

2022-09-07 21:06:40 UTC

NP-MRD ID

NP0256324

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one

Description

31-Hydroxybullatacin belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. It was first documented in 1995 (PMID: 7546558). Based on a literature review very few articles have been published on 31-Hydroxybullatacin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223062D          

 45 47  0  0  1  0            999 V2000
    3.2919  -17.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204  -17.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335  -16.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620  -15.6982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7774  -15.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751  -15.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036  -14.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166  -13.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451  -12.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582  -12.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867  -11.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998  -11.0692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2844  -11.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283  -10.2622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5746   -9.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -9.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -8.9346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8033   -8.1810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3908   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -6.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -7.1890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4110   -6.7765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4110   -5.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8413   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2702   -7.1890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2702   -8.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9847   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6991   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4528   -6.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0049   -7.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8253   -7.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924   -8.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854   -8.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1723   -8.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -8.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803   -9.6491    0.0000 O   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  1  6  0  0  0
  4  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  1  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  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
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  6  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 21 44  1  0  0  0  0
 18 44  1  6  0  0  0
 17 45  1  0  0  0  0
 14 45  1  0  0  0  0
M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
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   -8.9960   -2.1201    2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8035   -2.9878    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8705   -2.8447    0.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5249   -3.7378   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9837   -1.4995   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6906   -1.1495   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7700    0.2141   -1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0137    1.3397   -0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0261    1.5723    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739    1.9991   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2017    1.0062   -1.1633 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1534    0.2477   -3.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    0.9312   -2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    2.0528   -3.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0554   -1.0160    3.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 26 27  1  0
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 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
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 45 14  1  0
 44 18  1  0
 42 37  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  1
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  6
 13 68  1  0
 14 69  1  6
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  1
 18 75  1  6
 19 76  1  0
 19 77  1  0
 20 78  1  0
 20 79  1  0
 21 80  1  1
 22 81  1  1
 23 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  1
 35104  1  0
 36105  1  0
 36106  1  0
 38107  1  0
 39108  1  1
 40109  1  0
 40110  1  0
 40111  1  0
M  END


  Mrv1652309072223062D          

 45 47  0  0  1  0            999 V2000
    3.2919  -17.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204  -17.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335  -16.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620  -15.6982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7774  -15.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751  -15.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036  -14.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166  -13.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451  -12.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582  -12.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8867  -11.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998  -11.0692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2844  -11.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283  -10.2622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5746   -9.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -9.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -8.9346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8033   -8.1810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3908   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -6.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -7.1890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4110   -6.7765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4110   -5.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8413   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2702   -7.1890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2702   -8.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9847   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6991   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4528   -6.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0049   -7.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8253   -7.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924   -8.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854   -8.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1723   -8.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -8.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803   -9.6491    0.0000 O   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  1  6  0  0  0
  4  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  1  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  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
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 21 44  1  0  0  0  0
 18 44  1  6  0  0  0
 17 45  1  0  0  0  0
 14 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256324

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H](O)CCCCCC[C@H](O)[C@@H]1CC[C@H](O1)[C@@H]1CC[C@H](O1)[C@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-3-16-29(38)17-12-10-11-15-20-32(41)34-22-24-36(45-34)35-23-21-33(44-35)31(40)19-14-9-7-5-4-6-8-13-18-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29-,30+,31+,32-,33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
HEDDCESKVXQTOV-PXFYVMFESA-N

> <FORMULA>
C37H66O8

> <MOLECULAR_WEIGHT>
638.927

> <EXACT_MASS>
638.475769085

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.91296834373613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-3-[(2R,13R)-13-[(2S,2'S,5S,5'S)-5'-[(1S,8S)-1,8-dihydroxyundecyl]-[2,2'-bioxolane]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
7.295473406333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97276417285607

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.312197055293517

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2597871110153909

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
178.0661

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-3-[(2R,13R)-13-[(2S,2'S,5S,5'S)-5'-[(1S,8S)-1,8-dihydroxyundecyl]-[2,2'-bioxolane]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.145 -33.346   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.825 -31.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.969 -30.810   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.649 -29.303   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.184 -28.827   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.793 -28.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.473 -26.767   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.618 -25.736   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.298 -24.230   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.442 -23.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.122 -21.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.266 -20.662   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.731 -21.138   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.946 -19.156   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.539 -18.530   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.700 -16.998   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.207 -16.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.833 -15.271   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.063 -13.937   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.093 -12.793   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.500 -13.419   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.834 -12.649   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.834 -11.109   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.168 -13.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.501 -12.649   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.835 -13.419   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.169 -12.649   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.502 -13.419   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.836 -12.649   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.170 -13.419   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.503 -12.649   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.837 -13.419   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.171 -12.649   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.504 -13.419   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      28.504 -14.959   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      29.838 -12.649   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.172 -13.419   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.579 -12.793   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.609 -13.937   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.141 -13.776   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      32.839 -15.271   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      31.333 -14.951   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      30.188 -15.981   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.339 -14.951   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.977 -18.012   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   45                                                  
CONECT   18   17   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   21   18                                                       
CONECT   45   17   14                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₆O₈

Average Mass

638.9270 Da

Monoisotopic Mass

638.47577 Da

IUPAC Name

(5S)-3-[(2R,13R)-13-[(2S,2'S,5S,5'S)-5'-[(1S,8S)-1,8-dihydroxyundecyl]-[2,2'-bioxolane]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

(5S)-3-[(2R,13R)-13-[(2S,2'S,5S,5'S)-5'-[(1S,8S)-1,8-dihydroxyundecyl]-[2,2'-bioxolane]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCC[C@H](O)CCCCCC[C@H](O)[C@@H]1CC[C@H](O1)[C@@H]1CC[C@H](O1)[C@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O

InChI Identifier

InChI=1S/C37H66O8/c1-3-16-29(38)17-12-10-11-15-20-32(41)34-22-24-36(45-34)35-23-21-33(44-35)31(40)19-14-9-7-5-4-6-8-13-18-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29-,30+,31+,32-,33-,34-,35-,36-/m0/s1

InChI Key

HEDDCESKVXQTOV-PXFYVMFESA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Dihydrofuran
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	7.3	ChemAxon
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	178.07 m³·mol⁻¹	ChemAxon
Polarizability	78.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

101931832

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gu ZM, Zeng L, Schwedler JT, Wood KV, McLaughlin JL: New bioactive adjacent bis-THF annonaceous acetogenins from Annona bullata. Phytochemistry. 1995 Sep;40(2):467-77. doi: 10.1016/0031-9422(95)00308-t. [PubMed:7546558 ]
LOTUS database [Link]

Showing NP-Card for (5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one (NP0256324)

MOL for NP0256324 ((5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one)

3D MOL for NP0256324 ((5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one)

3D SDF for NP0256324 ((5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one)

3D-SDF for NP0256324 ((5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one)

PDB for NP0256324 ((5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one)

3D PDB for NP0256324 ((5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one)

SMILES for NP0256324 ((5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one)

INCHI for NP0256324 ((5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one)

Structure for NP0256324 ((5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one)

3D Structure for NP0256324 ((5s)-3-[(2r,13r)-13-[(2s,2's,5s,5's)-5'-[(1s,8s)-1,8-dihydroxyundecyl]-[2,2'-bioxolan]-5-yl]-2,13-dihydroxytridecyl]-5-methyl-5h-furan-2-one)