NP-MRD: Showing NP-Card for (4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol (NP0321836)

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Record Information

Version

2.0

Created at

2022-09-12 00:15:31 UTC

Updated at

2022-09-12 00:15:31 UTC

NP-MRD ID

NP0321836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol

Description

CHEMBL1215982 belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. (4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol is found in Karlodinium veneficum. Based on a literature review very few articles have been published on CHEMBL1215982.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122202152D          

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M  END


  Mrv1652309122202152D          

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    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  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  1  0  0  0  0
 31 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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  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  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 35 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 33 86  1  0  0  0  0
 86 87  1  0  0  0  0
 22 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  1  0  0  0  0
 20 91  1  0  0  0  0
 91 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCC(O)C(O)C(O)C(C)CCC(O)C(O)C(C)CC(O)CCCC(O)CCCC(O)\C=C\CC(O)CO)C(O)C(O)CC1OC(C(O)CCC(=C)C(O)C(O)C2CC(O)C(O)C(O2)C(O)C(O)\C=C\CCCCCCCCC\C=C\C=C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C68H124O24/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-30-49(75)61(85)68-62(86)53(79)38-54(92-68)63(87)59(83)42(4)33-35-51(77)67-66(90)65(89)64(88)55(91-67)37-52(78)56(80)40(2)23-19-31-48(74)60(84)58(82)41(3)32-34-50(76)57(81)43(5)36-46(72)28-21-26-44(70)24-20-25-45(71)27-22-29-47(73)39-69/h6-8,18,22,27,30,40-41,43-90H,1,4,9-17,19-21,23-26,28-29,31-39H2,2-3,5H3/b8-7+,27-22+,30-18+

> <INCHI_KEY>
GYPJDXBMGANEHW-DTUMZGMKSA-N

> <FORMULA>
C68H124O24

> <MOLECULAR_WEIGHT>
1325.716

> <EXACT_MASS>
1324.848254873

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
216

> <JCHEM_AVERAGE_POLARIZABILITY>
149.87822390060597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-31-[6-(6-{6-[(3E,14E)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol

> <JCHEM_LOGP>
0.09059771166666641

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.669929184332698

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.252464485170837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4296039241556002

> <JCHEM_POLAR_SURFACE_AREA>
463.52000000000015

> <JCHEM_REFRACTIVITY>
348.5697999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-31-[6-(6-{6-[(3E,14E)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -36.009  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -36.009  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -34.676  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -34.676   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -33.342   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -32.008   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -30.675   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -29.341   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -28.007   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -26.674   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -25.340   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -24.006   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -22.673   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.339   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -18.672  10.780   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -16.004   9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -16.004   6.160   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -14.670   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      30.675   2.310   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      33.342   6.930   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      37.343   6.160   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0     -20.005   3.850   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0     -20.005   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   91                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   88                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   86                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   82                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80                                                            
CONECT   82   35   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   33   87                                                  
CONECT   87   86                                                            
CONECT   88   22   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   20   92                                                  
CONECT   92   91                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  186    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₈H₁₂₄O₂₄

Average Mass

1325.7160 Da

Monoisotopic Mass

1324.84825 Da

IUPAC Name

(4E)-31-[6-(6-{6-[(3E,14E)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCCC(O)C(O)C(O)C(C)CCC(O)C(O)C(C)CC(O)CCCC(O)CCCC(O)\C=C\CC(O)CO)C(O)C(O)CC1OC(C(O)CCC(=C)C(O)C(O)C2CC(O)C(O)C(O2)C(O)C(O)\C=C\CCCCCCCCC\C=C\C=C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C68H124O24/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-30-49(75)61(85)68-62(86)53(79)38-54(92-68)63(87)59(83)42(4)33-35-51(77)67-66(90)65(89)64(88)55(91-67)37-52(78)56(80)40(2)23-19-31-48(74)60(84)58(82)41(3)32-34-50(76)57(81)43(5)36-46(72)28-21-26-44(70)24-20-25-45(71)27-22-29-47(73)39-69/h6-8,18,22,27,30,40-41,43-90H,1,4,9-17,19-21,23-26,28-29,31-39H2,2-3,5H3/b8-7+,27-22+,30-18+

InChI Key

GYPJDXBMGANEHW-DTUMZGMKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Karlodinium veneficum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Fatty alcohol
Fatty acyl
Monosaccharide
Oxane
1,2-diol
Secondary alcohol
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
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	0.091	ChemAxon
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	463.52 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	348.57 m³·mol⁻¹	ChemAxon
Polarizability	149.88 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

Not Available

Chemspider ID

25061028

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46919393

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol (NP0321836)

MOL for NP0321836 ((4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol)

3D MOL for NP0321836 ((4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol)

3D SDF for NP0321836 ((4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol)

3D-SDF for NP0321836 ((4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol)

PDB for NP0321836 ((4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol)

3D PDB for NP0321836 ((4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol)

SMILES for NP0321836 ((4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol)

INCHI for NP0321836 ((4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol)

Structure for NP0321836 ((4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol)

3D Structure for NP0321836 ((4e)-31-[6-(6-{6-[(3e,14e)-1,2-dihydroxyheptadeca-3,14,16-trien-1-yl]-4,5-dihydroxyoxan-2-yl}-1,5,6-trihydroxy-4-methylidenehexyl)-3,4,5-trihydroxyoxan-2-yl]-16,21,28-trimethylhentriacont-4-ene-1,2,6,10,14,17,18,22,23,24,29,30-dodecol)