NP-MRD: Showing NP-Card for (4e)-31-[6-(6-{6-[(3e,15e,17e)-18-chloro-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 (NP0327988)

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Record Information

Version

2.0

Created at

2022-09-12 11:03:13 UTC

Updated at

2022-09-12 11:03:13 UTC

NP-MRD ID

NP0327988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e)-31-[6-(6-{6-[(3e,15e,17e)-18-chloro-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

CHEMBL1215985 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,17e)-18-chloro-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 CHEMBL1215985.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122213032D          

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M  END


  Mrv1652309122213032D          

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M  END
> <DATABASE_ID>
NP0327988

> <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\Cl)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C69H125ClO24/c1-41(23-19-31-49(76)61(86)59(84)42(2)32-34-51(78)58(83)44(4)37-47(74)28-21-26-45(72)24-20-25-46(73)27-22-29-48(75)40-71)57(82)53(80)38-56-65(90)66(91)67(92)68(93-56)52(79)35-33-43(3)60(85)64(89)55-39-54(81)63(88)69(94-55)62(87)50(77)30-17-15-13-11-9-7-5-6-8-10-12-14-16-18-36-70/h14,16-18,22,27,30,36,41-42,44-69,71-92H,3,5-13,15,19-21,23-26,28-29,31-35,37-40H2,1-2,4H3/b16-14+,27-22+,30-17+,36-18+

> <INCHI_KEY>
XRUGXIHQHGEYPA-OIAFSJPLSA-N

> <FORMULA>
C69H125ClO24

> <MOLECULAR_WEIGHT>
1374.19

> <EXACT_MASS>
1372.8249326

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
219

> <JCHEM_AVERAGE_POLARIZABILITY>
153.84575185079507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-31-[6-(6-{6-[(3E,15E,17E)-18-chloro-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>
0.8523639036666617

> <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>
357.9723999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-31-[6-(6-{6-[(3E,15E,17E)-18-chloro-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                                 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     -20.005   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.672   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -17.338  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -13.337  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.338  -3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      22.673  -3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      28.007  -3.850   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      30.675  -2.310   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -18.045  -2.947   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -21.339  -1.540   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -20.005  -8.470   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -22.673  -8.470   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -29.341  -6.160   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -30.675  -6.930   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -34.676  -6.160   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -36.009  -6.930   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -37.343  -6.160   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -38.677  -6.930   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -40.010  -6.160   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -41.344  -6.930   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -42.678  -6.160   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -44.011  -6.930   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -45.345  -6.160   0.000  0.00  0.00           C+0
HETATM   93 Cl   UNK     0     -46.679  -6.930   0.000  0.00  0.00          Cl+0
HETATM   94  O   UNK     0     -21.339  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   60                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   56                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   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                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56    9   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58    7   61                                                  
CONECT   61   60                                                            
CONECT   62    2   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   94                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   94                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92                                                            
CONECT   94   72   66                                                       
MASTER        0    0    0    0    0    0    0    0   94    0  190    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₉H₁₂₅ClO₂₄

Average Mass

1374.1900 Da

Monoisotopic Mass

1372.82493 Da

IUPAC Name

(4E)-31-[6-(6-{6-[(3E,15E,17E)-18-chloro-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\Cl)C(O)C(O)C1O

InChI Identifier

InChI=1S/C69H125ClO24/c1-41(23-19-31-49(76)61(86)59(84)42(2)32-34-51(78)58(83)44(4)37-47(74)28-21-26-45(72)24-20-25-46(73)27-22-29-48(75)40-71)57(82)53(80)38-56-65(90)66(91)67(92)68(93-56)52(79)35-33-43(3)60(85)64(89)55-39-54(81)63(88)69(94-55)62(87)50(77)30-17-15-13-11-9-7-5-6-8-10-12-14-16-18-36-70/h14,16-18,22,27,30,36,41-42,44-69,71-92H,3,5-13,15,19-21,23-26,28-29,31-35,37-40H2,1-2,4H3/b16-14+,27-22+,30-17+,36-18+

InChI Key

XRUGXIHQHGEYPA-OIAFSJPLSA-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
Monosaccharide
Oxane
1,2-diol
Secondary alcohol
Oxacycle
Dialkyl ether
Ether
Chloroalkene
Haloalkene
Polyol
Vinyl halide
Vinyl chloride
Organoheterocyclic compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organohalogen compound
Organochloride
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	0.85	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	357.97 m³·mol⁻¹	ChemAxon
Polarizability	153.85 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

25056042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46919485

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,17e)-18-chloro-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 (NP0327988)

MOL for NP0327988 ((4e)-31-[6-(6-{6-[(3e,15e,17e)-18-chloro-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 NP0327988 ((4e)-31-[6-(6-{6-[(3e,15e,17e)-18-chloro-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 NP0327988 ((4e)-31-[6-(6-{6-[(3e,15e,17e)-18-chloro-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 NP0327988 ((4e)-31-[6-(6-{6-[(3e,15e,17e)-18-chloro-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 NP0327988 ((4e)-31-[6-(6-{6-[(3e,15e,17e)-18-chloro-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 NP0327988 ((4e)-31-[6-(6-{6-[(3e,15e,17e)-18-chloro-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 NP0327988 ((4e)-31-[6-(6-{6-[(3e,15e,17e)-18-chloro-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 NP0327988 ((4e)-31-[6-(6-{6-[(3e,15e,17e)-18-chloro-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 NP0327988 ((4e)-31-[6-(6-{6-[(3e,15e,17e)-18-chloro-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 NP0327988 ((4e)-31-[6-(6-{6-[(3e,15e,17e)-18-chloro-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)