NP-MRD: Showing NP-Card for 19'-Hexanoyloxymytiloxanthin (NP0335928)

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Record Information

Version

2.0

Created at

2024-09-11 03:54:22 UTC

Updated at

2024-09-11 03:54:23 UTC

NP-MRD ID

NP0335928

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19'-Hexanoyloxymytiloxanthin

Description

19'-Hexanoyloxymytiloxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 19'-Hexanoyloxymytiloxanthin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306262D          

 52 53  0  0  0  0            999 V2000
    3.5120  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -4.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133   -8.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712   -2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8850   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0890  -13.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587  -12.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4725    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265  -11.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554  -11.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -6.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -6.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712   -3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -9.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567   -5.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -7.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712   -4.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -8.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567   -3.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -9.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422  -11.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567  -11.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8001  -11.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    0.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857  -13.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4759    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133  -11.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567   -4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -8.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567   -2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857  -11.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153   -0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8001  -12.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712  -11.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844  -11.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712  -12.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7581   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5146  -13.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3813    1.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -2.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844  -11.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9456   -1.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988  -10.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 26 25  3  0  0  0  0
 33  2  1  0  0  0  0
 33 18  2  0  0  0  0
 33 20  1  0  0  0  0
 34  3  1  0  0  0  0
 34 19  2  0  0  0  0
 34 21  1  0  0  0  0
 35  4  1  0  0  0  0
 35 22  2  0  0  0  0
 36  5  1  0  0  0  0
 36 27  1  0  0  0  0
 37  6  1  0  0  0  0
 37 28  1  0  0  0  0
 38 23  2  0  0  0  0
 38 25  1  0  0  0  0
 38 32  1  0  0  0  0
 39 27  1  0  0  0  0
 39 29  1  0  0  0  0
 40 28  1  0  0  0  0
 40 30  1  0  0  0  0
 41 26  1  0  0  0  0
 41 36  2  0  0  0  0
 42 31  1  0  0  0  0
 42 35  1  0  0  0  0
 43 24  1  0  0  0  0
 44  7  1  0  0  0  0
 44  8  1  0  0  0  0
 44 29  1  0  0  0  0
 44 41  1  0  0  0  0
 45  9  1  0  0  0  0
 45 10  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 46 37  1  0  0  0  0
 46 45  1  0  0  0  0
 47 39  1  0  0  0  0
 48 40  2  0  0  0  0
 49 42  2  0  0  0  0
 50 43  2  0  0  0  0
 51 46  1  0  0  0  0
 52 32  1  0  0  0  0
 52 43  1  0  0  0  0
M  END


  Mrv2104 05262306262D          

 52 53  0  0  0  0            999 V2000
    3.5120  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -4.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133   -8.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712   -2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8850   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0890  -13.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587  -12.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4725    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265  -11.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554  -11.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -6.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -6.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712   -3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -9.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567   -5.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -7.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712   -4.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -8.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567   -3.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -9.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422  -11.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567  -11.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8001  -11.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    0.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857  -13.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4759    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133  -11.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567   -4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -8.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567   -2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857  -11.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153   -0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278  -10.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8001  -12.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712  -11.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9422   -2.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844  -11.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712  -12.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7581   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5146  -13.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3813    1.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2278   -2.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844  -11.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9456   -1.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988  -10.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 26 25  3  0  0  0  0
 33  2  1  0  0  0  0
 33 18  2  0  0  0  0
 33 20  1  0  0  0  0
 34  3  1  0  0  0  0
 34 19  2  0  0  0  0
 34 21  1  0  0  0  0
 35  4  1  0  0  0  0
 35 22  2  0  0  0  0
 36  5  1  0  0  0  0
 36 27  1  0  0  0  0
 37  6  1  0  0  0  0
 37 28  1  0  0  0  0
 38 23  2  0  0  0  0
 38 25  1  0  0  0  0
 38 32  1  0  0  0  0
 39 27  1  0  0  0  0
 39 29  1  0  0  0  0
 40 28  1  0  0  0  0
 40 30  1  0  0  0  0
 41 26  1  0  0  0  0
 41 36  2  0  0  0  0
 42 31  1  0  0  0  0
 42 35  1  0  0  0  0
 43 24  1  0  0  0  0
 44  7  1  0  0  0  0
 44  8  1  0  0  0  0
 44 29  1  0  0  0  0
 44 41  1  0  0  0  0
 45  9  1  0  0  0  0
 45 10  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 46 37  1  0  0  0  0
 46 45  1  0  0  0  0
 47 39  1  0  0  0  0
 48 40  2  0  0  0  0
 49 42  2  0  0  0  0
 50 43  2  0  0  0  0
 51 46  1  0  0  0  0
 52 32  1  0  0  0  0
 52 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335928

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)OC\C(=C\C=C/C(/C)=C\C=C\C=C(/C)\C=C/C=C(\C)C(=O)CC1(O)C(C)CC(=O)CC1(C)C)C#CC1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16-,21-17-,33-18+,34-19-,35-22+,38-23+

> <INCHI_KEY>
LIBOJHYHDLWKKI-ZOKYUFNTNA-N

> <FORMULA>
C46H64O6

> <MOLECULAR_WEIGHT>
713.012

> <EXACT_MASS>
712.470289781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
86.43145317174181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z,6Z,8E,10E,12Z,14E)-17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2-[2-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethynyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

> <JCHEM_LOGP>
8.917806290999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.71796214412316

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97183927421692

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1724262035265856

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
221.81390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6Z,8E,10E,12Z,14E)-17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2-[2-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethynyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       6.556 -19.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.559  -8.427   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.891 -16.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.226  -3.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.560 -19.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.719  -2.409   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.699 -25.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.710 -23.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.205  -1.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.549   0.452   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.889 -20.747   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.223 -19.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.557 -20.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.559 -11.507   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.559 -13.047   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.226  -6.887   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.559 -17.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.893 -10.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.225 -13.817   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.226  -8.427   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.559 -16.127   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.893  -6.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.225 -18.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.890 -19.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.559 -20.747   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.893 -21.517   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.894 -22.287   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.182   0.217   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.560 -24.597   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.688   1.130   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.559  -2.267   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.891 -20.747   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.893  -9.197   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.225 -15.357   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.893  -4.577   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.560 -21.517   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.709  -1.230   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.225 -19.977   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.894 -23.827   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.172   1.397   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.226 -22.287   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.559  -3.807   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.224 -20.747   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.226 -23.827   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.215  -0.318   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.225  -1.497   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      25.227 -24.597   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      15.645   2.844   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      17.225  -4.577   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.224 -22.287   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      16.698  -2.944   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.558 -19.977   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   37                                                            
CONECT    7   44                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10   45                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   24                                                       
CONECT   14   15   18                                                       
CONECT   15   14   19                                                       
CONECT   16   20   22                                                       
CONECT   17   21   23                                                       
CONECT   18   14   33                                                       
CONECT   19   15   34                                                       
CONECT   20   16   33                                                       
CONECT   21   17   34                                                       
CONECT   22   16   35                                                       
CONECT   23   17   38                                                       
CONECT   24   13   43                                                       
CONECT   25   26   38                                                       
CONECT   26   25   41                                                       
CONECT   27   36   39                                                       
CONECT   28   37   40                                                       
CONECT   29   39   44                                                       
CONECT   30   40   45                                                       
CONECT   31   42   46                                                       
CONECT   32   38   52                                                       
CONECT   33    2   18   20                                                  
CONECT   34    3   19   21                                                  
CONECT   35    4   22   42                                                  
CONECT   36    5   27   41                                                  
CONECT   37    6   28   46                                                  
CONECT   38   23   25   32                                                  
CONECT   39   27   29   47                                                  
CONECT   40   28   30   48                                                  
CONECT   41   26   36   44                                                  
CONECT   42   31   35   49                                                  
CONECT   43   24   50   52                                                  
CONECT   44    7    8   29   41                                             
CONECT   45    9   10   30   46                                             
CONECT   46   31   37   45   51                                             
CONECT   47   39                                                            
CONECT   48   40                                                            
CONECT   49   42                                                            
CONECT   50   43                                                            
CONECT   51   46                                                            
CONECT   52   32   43                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₄O₆

Average Mass

713.0120 Da

Monoisotopic Mass

712.47029 Da

IUPAC Name

(2E,4Z,6Z,8E,10E,12Z,14E)-17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2-[2-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethynyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)OC\C(=C\C=C/C(/C)=C\C=C\C=C(/C)\C=C/C=C(\C)C(=O)CC1(O)C(C)CC(=O)CC1(C)C)C#CC1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16-,21-17-,33-18+,34-19-,35-22+,38-23+

InChI Key

LIBOJHYHDLWKKI-ZOKYUFNTNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty alcohol ester
B'-hydroxy-alpha,beta-unsaturated-ketone
Fatty acid ester
Beta-hydroxy ketone
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Enone
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	8.92	ChemAxon
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	221.81 m³·mol⁻¹	ChemAxon
Polarizability	86.43 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 19'-Hexanoyloxymytiloxanthin (NP0335928)

MOL for NP0335928 (19'-Hexanoyloxymytiloxanthin)

3D MOL for NP0335928 (19'-Hexanoyloxymytiloxanthin)

3D SDF for NP0335928 (19'-Hexanoyloxymytiloxanthin)

3D-SDF for NP0335928 (19'-Hexanoyloxymytiloxanthin)

PDB for NP0335928 (19'-Hexanoyloxymytiloxanthin)

3D PDB for NP0335928 (19'-Hexanoyloxymytiloxanthin)

SMILES for NP0335928 (19'-Hexanoyloxymytiloxanthin)

INCHI for NP0335928 (19'-Hexanoyloxymytiloxanthin)

Structure for NP0335928 (19'-Hexanoyloxymytiloxanthin)

3D Structure for NP0335928 (19'-Hexanoyloxymytiloxanthin)