NP-MRD: Showing NP-Card for (4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one (NP0285084)

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Record Information

Version

2.0

Created at

2022-09-09 13:05:40 UTC

Updated at

2022-09-09 13:05:40 UTC

NP-MRD ID

NP0285084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one

Description

(4E,8E)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one is found in Coronophora gregaria. Based on a literature review very few articles have been published on (4E,8E)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215052D          

 47 48  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 46 47  1  0  0  0  0
M  END

     RDKit          3D

105106  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
 39 30  1  0
 21 12  1  0
 47103  1  0
 47104  1  0
 47105  1  0
 46101  1  0
 46102  1  0
 44 97  1  6
 45 98  1  0
 45 99  1  0
 45100  1  0
 43 96  1  0
 42 93  1  0
 42 94  1  0
 42 95  1  0
 28 81  1  6
 30 82  1  6
 32 83  1  1
 33 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  6
 36 88  1  0
 37 89  1  1
 38 90  1  0
 39 91  1  1
 40 92  1  0
 26 77  1  1
 27 78  1  0
 27 79  1  0
 27 80  1  0
 25 76  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 10 61  1  6
 12 62  1  6
 14 63  1  1
 15 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  1
 18 68  1  0
 19 69  1  6
 20 70  1  0
 21 71  1  6
 22 72  1  0
  8 57  1  6
  9 58  1  0
  9 59  1  0
  9 60  1  0
  7 56  1  0
  6 53  1  0
  6 54  1  0
  6 55  1  0
  2 51  1  0
  2 52  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
M  END


  Mrv1652309092215052D          

 47 48  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 14 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
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)\C=C(/C)C(OC1OC(CO)C(O)C(O)C1O)C(C)\C=C(/C)C(OC1OC(CO)C(O)C(O)C1O)C(C)\C=C(/C)C(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C34H58O13/c1-9-16(3)11-18(5)31(46-33-29(42)27(40)25(38)23(14-35)44-33)20(7)13-21(8)32(19(6)12-17(4)22(37)10-2)47-34-30(43)28(41)26(39)24(15-36)45-34/h11-13,16,19-20,23-36,38-43H,9-10,14-15H2,1-8H3/b17-12+,18-11+,21-13+

> <INCHI_KEY>
IIRNCNSOKWSLBX-BZZXCOHFSA-N

> <FORMULA>
C34H58O13

> <MOLECULAR_WEIGHT>
674.825

> <EXACT_MASS>
674.387741928

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.20555181073048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one

> <JCHEM_LOGP>
1.567531349999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430204933540693

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90903788978769

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836870002904

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
173.65660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one

> <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       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.294 -10.647   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002   4.620   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       5.335   6.160   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21                                                            
CONECT   23   10   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41   28   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₈O₁₃

Average Mass

674.8250 Da

Monoisotopic Mass

674.38774 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C(/C)C(OC1OC(CO)C(O)C(O)C1O)C(C)\C=C(/C)C(OC1OC(CO)C(O)C(O)C1O)C(C)\C=C(/C)C(=O)CC

InChI Identifier

InChI=1S/C34H58O13/c1-9-16(3)11-18(5)31(46-33-29(42)27(40)25(38)23(14-35)44-33)20(7)13-21(8)32(19(6)12-17(4)22(37)10-2)47-34-30(43)28(41)26(39)24(15-36)45-34/h11-13,16,19-20,23-36,38-43H,9-10,14-15H2,1-8H3/b17-12+,18-11+,21-13+

InChI Key

IIRNCNSOKWSLBX-BZZXCOHFSA-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
Coronophora gregaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Monosaccharide
Oxane
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
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

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

78444338

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587669

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one (NP0285084)

MOL for NP0285084 ((4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one)

3D MOL for NP0285084 ((4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one)

3D SDF for NP0285084 ((4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one)

3D-SDF for NP0285084 ((4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one)

PDB for NP0285084 ((4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one)

3D PDB for NP0285084 ((4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one)

SMILES for NP0285084 ((4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one)

INCHI for NP0285084 ((4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one)

Structure for NP0285084 ((4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one)

3D Structure for NP0285084 ((4e,8e,12e)-4,6,8,10,12,14-hexamethyl-7,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})hexadeca-4,8,12-trien-3-one)