NP-MRD: Showing NP-Card for (3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol (NP0245280)

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Record Information

Version

1.0

Created at

2022-09-07 06:18:24 UTC

Updated at

2022-09-07 06:18:25 UTC

NP-MRD ID

NP0245280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol

Description

(3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol is found in Petrosia ficiformis. Based on a literature review very few articles have been published on (3R,4E,8E,14E,20R,23E,27E,42E,44S)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208182D          

 49 48  0  0  1  0            999 V2000
    3.6210    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    3.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8025    2.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2324   14.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
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 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
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 48 49  3  0  0  0  0
M  END

     RDKit          3D

115114  0  0  0  0  0  0  0  0999 V2000
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  -18.9052    1.1012   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0479   -1.5747   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1744    1.6183    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  5  1  0
  5  6  2  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  3  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  3  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  3  0
  3  2  1  0
  2  1  3  0
  4 52  1  0
  3 51  1  6
  5 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 21 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  0
 23 86  1  0
 24 87  1  0
 25 88  1  0
 28 89  1  1
 29 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 41106  1  0
 42107  1  0
 42108  1  0
 43109  1  0
 43110  1  0
 44111  1  0
 45112  1  0
 46113  1  6
 47114  1  0
 49115  1  0
  1 50  1  0
M  END


  Mrv1652309072208182D          

 49 48  0  0  1  0            999 V2000
    3.6210    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    3.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8025    2.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690    5.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106    4.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805    4.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1921    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337    4.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6036    4.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019    5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9134    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5551    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3250    5.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9666    4.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7365    4.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3782    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1481    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9180    4.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6880    5.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3296    4.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8163    6.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9446    6.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0729    7.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8429    7.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9712    8.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7411    9.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8695    9.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6394   10.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7677   11.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5377   11.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6660   12.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4359   12.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5642   13.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3342   13.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4625   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2324   14.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3608   15.4476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.7191   15.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1307   15.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9006   16.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  3  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  2  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  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0245280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H](\C=C\CCCCCCCCCCCCC\C=C\CC\C=C\C#C[C@H](O)C#CCC\C=C\CCCC\C=C\CC\C=C\[C@@H](O)C#C)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C46H66O3/c1-3-44(47)40-36-32-28-24-20-16-12-10-8-6-5-7-9-11-13-18-22-26-30-34-38-42-46(49)43-39-35-31-27-23-19-15-14-17-21-25-29-33-37-41-45(48)4-2/h1-2,13,18,21,23,25,27,30,34,36-37,40-41,44-49H,5-12,14-17,19-20,22,24,26,28-29,31-33,35H2/b18-13+,25-21+,27-23+,34-30+,40-36+,41-37+/t44-,45+,46+/m1/s1

> <INCHI_KEY>
MWLYEINUIYVUDF-MLFIYTMJSA-N

> <FORMULA>
C46H66O3

> <MOLECULAR_WEIGHT>
667.031

> <EXACT_MASS>
666.501195985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
88.99127221677585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4E,8E,14E,20R,23E,27E,42E,44S)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol

> <JCHEM_LOGP>
13.072747533666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.955959465710595

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.719760911334285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.124623939656372

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
219.8783

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4E,8E,14E,20R,23E,27E,42E,44S)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol

> <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       6.759   4.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.196   5.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.634   5.740   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.831   4.772   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.873   7.261   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.310   7.814   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.550   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.987   9.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.185   8.921   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.622   9.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.820   8.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.257   9.059   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.455   8.091   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.892   8.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.090   7.676   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.527   8.229   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.766   9.751   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.204  10.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.401   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.838   9.889   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.036   8.921   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.473   9.474   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.671   8.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.108   9.059   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.306   8.091   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.743   8.644   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.180   9.197   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.618   9.751   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      39.815   8.783   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      38.857  11.272   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.097  12.793   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.336  14.314   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.773  14.868   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.013  16.389   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      42.450  16.942   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.690  18.463   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      44.127  19.016   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      44.366  20.538   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      45.804  21.091   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      46.043  22.612   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      47.480  23.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      47.720  24.687   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      49.157  25.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      49.397  26.761   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      50.834  27.314   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      51.073  28.836   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      49.876  29.804   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      52.511  29.389   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      53.948  29.942   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
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   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₆O₃

Average Mass

667.0310 Da

Monoisotopic Mass

666.50120 Da

IUPAC Name

(3R,4E,8E,14E,20R,23E,27E,42E,44S)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol

Traditional Name

(3R,4E,8E,14E,20R,23E,27E,42E,44S)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol

CAS Registry Number

Not Available

SMILES

O[C@@H](\C=C\CCCCCCCCCCCCC\C=C\CC\C=C\C#C[C@H](O)C#CCC\C=C\CCCC\C=C\CC\C=C\[C@@H](O)C#C)C#C

InChI Identifier

InChI=1S/C46H66O3/c1-3-44(47)40-36-32-28-24-20-16-12-10-8-6-5-7-9-11-13-18-22-26-30-34-38-42-46(49)43-39-35-31-27-23-19-15-14-17-21-25-29-33-37-41-45(48)4-2/h1-2,13,18,21,23,25,27,30,34,36-37,40-41,44-49H,5-12,14-17,19-20,22,24,26,28-29,31-33,35H2/b18-13+,25-21+,27-23+,34-30+,40-36+,41-37+/t44-,45+,46+/m1/s1

InChI Key

MWLYEINUIYVUDF-MLFIYTMJSA-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

Species Name	Source	Reference
Petrosia ficiformis	LOTUS Database	35616633

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	13.07	ChemAxon
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	219.88 m³·mol⁻¹	ChemAxon
Polarizability	88.99 Å³	ChemAxon
Number of Rings	0	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

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

163191101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol (NP0245280)

MOL for NP0245280 ((3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol)

3D MOL for NP0245280 ((3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol)

3D SDF for NP0245280 ((3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol)

3D-SDF for NP0245280 ((3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol)

PDB for NP0245280 ((3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol)

3D PDB for NP0245280 ((3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol)

SMILES for NP0245280 ((3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol)

INCHI for NP0245280 ((3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol)

Structure for NP0245280 ((3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol)

3D Structure for NP0245280 ((3r,4e,8e,14e,20r,23e,27e,42e,44s)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol)