NP-MRD: Showing NP-Card for (4e)-31-[6-(6-{6-[(3e,15e)-1,2-dihydroxyoctadeca-3,15,17-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 (NP0289938)

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Record Information

Version

2.0

Created at

2022-09-09 20:22:07 UTC

Updated at

2022-09-09 20:22:07 UTC

NP-MRD ID

NP0289938

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e)-31-[6-(6-{6-[(3e,15e)-1,2-dihydroxyoctadeca-3,15,17-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

Karlotoxin 1, also known as KMTX1 CPD, 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,15e)-1,2-dihydroxyoctadeca-3,15,17-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 Karlotoxin 1.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092222222D          

 93 94  0  0  0  0            999 V2000
  -21.4341    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  9 10  1  0  0  0  0
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M  END


  Mrv1652309092222222D          

 93 94  0  0  0  0            999 V2000
  -21.4341    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  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
 32 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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 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
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 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
 69 70  1  0  0  0  0
 69 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
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 81 82  1  0  0  0  0
 36 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 85 86  1  0  0  0  0
 85 87  1  0  0  0  0
 34 87  1  0  0  0  0
 87 88  1  0  0  0  0
 23 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  1  0  0  0  0
 21 92  1  0  0  0  0
 92 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289938

> <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\CCCCCCCCCC\C=C\C=C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C69H126O24/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-50(76)62(86)69-63(87)54(80)39-55(93-69)64(88)60(84)43(4)34-36-52(78)68-67(91)66(90)65(89)56(92-68)38-53(79)57(81)41(2)24-20-32-49(75)61(85)59(83)42(3)33-35-51(77)58(82)44(5)37-47(73)29-22-27-45(71)25-21-26-46(72)28-23-30-48(74)40-70/h6-8,19,23,28,31,41-42,44-91H,1,4,9-18,20-22,24-27,29-30,32-40H2,2-3,5H3/b8-7+,28-23+,31-19+

> <INCHI_KEY>
MYRLISZYKVDVPJ-XCEMULMRSA-N

> <FORMULA>
C69H126O24

> <MOLECULAR_WEIGHT>
1339.743

> <EXACT_MASS>
1338.863904937

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
219

> <JCHEM_AVERAGE_POLARIZABILITY>
153.02985052437296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-31-[6-(6-{6-[(3E,15E)-1,2-dihydroxyoctadeca-3,15,17-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>
0.5351663766666683

> <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>
353.1707999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-31-[6-(6-{6-[(3E,15E)-1,2-dihydroxyoctadeca-3,15,17-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                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -40.010   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -38.677   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -37.343   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -36.009   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -34.676   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -33.342   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -32.008   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -30.675   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -29.341   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -28.007   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -26.674   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -25.340   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -24.006   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -22.673   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -21.339   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -18.672  10.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -16.004   9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -16.004   6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -14.670   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      30.675   2.310   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      33.342   6.930   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      37.343   6.160   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0     -20.005   3.850   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   93  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                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   92                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   89                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   87                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   83                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82                                                       
CONECT   82   81                                                            
CONECT   83   36   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   34   88                                                  
CONECT   88   87                                                            
CONECT   89   23   90                                                       
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   21   93                                                  
CONECT   93   92                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  188    0
END

View in JSmol

Synonyms

Value	Source
KMTX1 CPD	MeSH
Karlo toxin 1	MeSH

Chemical Formula

C₆₉H₁₂₆O₂₄

Average Mass

1339.7430 Da

Monoisotopic Mass

1338.86390 Da

IUPAC Name

(4E)-31-[6-(6-{6-[(3E,15E)-1,2-dihydroxyoctadeca-3,15,17-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\CCCCCCCCCC\C=C\C=C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C69H126O24/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-50(76)62(86)69-63(87)54(80)39-55(93-69)64(88)60(84)43(4)34-36-52(78)68-67(91)66(90)65(89)56(92-68)38-53(79)57(81)41(2)24-20-32-49(75)61(85)59(83)42(3)33-35-51(77)58(82)44(5)37-47(73)29-22-27-45(71)25-21-26-46(72)28-23-30-48(74)40-70/h6-8,19,23,28,31,41-42,44-91H,1,4,9-18,20-22,24-27,29-30,32-40H2,2-3,5H3/b8-7+,28-23+,31-19+

InChI Key

MYRLISZYKVDVPJ-XCEMULMRSA-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
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
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	0.54	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	52	ChemAxon
Refractivity	353.17 m³·mol⁻¹	ChemAxon
Polarizability	153.03 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

25030663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49864281

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,15e)-1,2-dihydroxyoctadeca-3,15,17-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 (NP0289938)

MOL for NP0289938 ((4e)-31-[6-(6-{6-[(3e,15e)-1,2-dihydroxyoctadeca-3,15,17-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 NP0289938 ((4e)-31-[6-(6-{6-[(3e,15e)-1,2-dihydroxyoctadeca-3,15,17-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 NP0289938 ((4e)-31-[6-(6-{6-[(3e,15e)-1,2-dihydroxyoctadeca-3,15,17-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 NP0289938 ((4e)-31-[6-(6-{6-[(3e,15e)-1,2-dihydroxyoctadeca-3,15,17-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 NP0289938 ((4e)-31-[6-(6-{6-[(3e,15e)-1,2-dihydroxyoctadeca-3,15,17-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 NP0289938 ((4e)-31-[6-(6-{6-[(3e,15e)-1,2-dihydroxyoctadeca-3,15,17-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 NP0289938 ((4e)-31-[6-(6-{6-[(3e,15e)-1,2-dihydroxyoctadeca-3,15,17-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 NP0289938 ((4e)-31-[6-(6-{6-[(3e,15e)-1,2-dihydroxyoctadeca-3,15,17-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 NP0289938 ((4e)-31-[6-(6-{6-[(3e,15e)-1,2-dihydroxyoctadeca-3,15,17-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 NP0289938 ((4e)-31-[6-(6-{6-[(3e,15e)-1,2-dihydroxyoctadeca-3,15,17-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)