NP-MRD: Showing NP-Card for Isomytiloxanthin (NP0048643)

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Record Information

Version

2.0

Created at

2022-03-17 20:59:50 UTC

Updated at

2022-03-17 20:59:50 UTC

NP-MRD ID

NP0048643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isomytiloxanthin

Description

Isomytiloxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Isomytiloxanthin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Isomytiloxanthin has been detected, but not quantified in, blue mussels and mollusks. This could make isomytiloxanthin a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309242D          

 44 45  0  0  0  0            999 V2000
   14.7009   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1299   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5575   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5588  -11.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1286   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9504   -8.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693   -5.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299   -5.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9844  -11.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1719  -10.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7009   -7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2720   -6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1299  -10.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154   -6.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7009   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9865   -6.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2720   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8443   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8431   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1286   -5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0450   -9.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852   -6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7969  -10.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9878  -10.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7009   -6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154   -8.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5575   -4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5588  -10.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4141   -6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2325   -9.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852   -6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3272  -10.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4141   -6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2733   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9844  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7022   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707   -7.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1396  -10.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2733   -8.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1719   -9.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 22 21  3  0  0  0  0
 28  1  1  0  0  0  0
 28 15  2  0  0  0  0
 28 17  1  0  0  0  0
 29  2  1  0  0  0  0
 29 16  2  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  0  0  0  0
 30 18  2  0  0  0  0
 30 21  1  0  0  0  0
 31  4  1  0  0  0  0
 31 20  2  0  0  0  0
 32  5  1  0  0  0  0
 32 23  1  0  0  0  0
 33  6  1  0  0  0  0
 33 24  1  0  0  0  0
 34 23  1  0  0  0  0
 34 25  1  0  0  0  0
 35 24  1  0  0  0  0
 35 26  1  0  0  0  0
 36 22  1  0  0  0  0
 36 32  2  0  0  0  0
 37 27  1  0  0  0  0
 37 31  1  0  0  0  0
 38  7  1  0  0  0  0
 38  8  1  0  0  0  0
 38 25  1  0  0  0  0
 38 36  1  0  0  0  0
 39  9  1  0  0  0  0
 39 10  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 40 33  1  0  0  0  0
 40 39  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  2  0  0  0  0
 43 37  2  0  0  0  0
 44 40  1  0  0  0  0
M  END


  Mrv0541 05061309242D          

 44 45  0  0  0  0            999 V2000
   14.7009   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1299   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5575   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5588  -11.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1286   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9504   -8.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693   -5.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299   -5.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9844  -11.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1719  -10.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7009   -7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2720   -6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1299  -10.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154   -6.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7009   -8.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9865   -6.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2720   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8443   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8431   -5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1286   -5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0450   -9.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852   -6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7969  -10.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9878  -10.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7009   -6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4154   -8.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5575   -4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5588  -10.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4141   -6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2325   -9.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852   -6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3272  -10.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4141   -6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2733   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9844  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7022   -9.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707   -7.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1396  -10.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2733   -8.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1719   -9.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 22 21  3  0  0  0  0
 28  1  1  0  0  0  0
 28 15  2  0  0  0  0
 28 17  1  0  0  0  0
 29  2  1  0  0  0  0
 29 16  2  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  0  0  0  0
 30 18  2  0  0  0  0
 30 21  1  0  0  0  0
 31  4  1  0  0  0  0
 31 20  2  0  0  0  0
 32  5  1  0  0  0  0
 32 23  1  0  0  0  0
 33  6  1  0  0  0  0
 33 24  1  0  0  0  0
 34 23  1  0  0  0  0
 34 25  1  0  0  0  0
 35 24  1  0  0  0  0
 35 26  1  0  0  0  0
 36 22  1  0  0  0  0
 36 32  2  0  0  0  0
 37 27  1  0  0  0  0
 37 31  1  0  0  0  0
 38  7  1  0  0  0  0
 38  8  1  0  0  0  0
 38 25  1  0  0  0  0
 38 36  1  0  0  0  0
 39  9  1  0  0  0  0
 39 10  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 40 33  1  0  0  0  0
 40 39  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  2  0  0  0  0
 43 37  2  0  0  0  0
 44 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13-,19-14-,28-15-,29-16+,30-18-,31-20+

> <INCHI_KEY>
BNDHJHDWBOVXQE-DUUAFRJNSA-N

> <FORMULA>
C40H54O4

> <MOLECULAR_WEIGHT>
598.8544

> <EXACT_MASS>
598.402210216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.78013836643015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
7.723210195333335

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.12406833018474

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.971285550061722

> <JCHEM_PKA_STRONGEST_BASIC>
-1.170337073067877

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
192.45780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      27.442  -9.865   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.109 -16.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.441  -7.555   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.776 -20.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.773 -13.715   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.241 -15.708   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.116  -9.455   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.096  -9.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.304 -21.322   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.788 -20.049   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.775 -13.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.442 -14.485   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.774 -11.405   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.109 -19.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.775 -12.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.442 -16.025   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.108 -12.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.774  -9.865   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.775 -18.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.443 -18.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.107  -9.865   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.773 -10.635   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.106 -13.715   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      39.284 -17.422   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.772 -11.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.821 -20.049   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.444 -19.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.442 -11.405   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.775 -16.795   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.441  -9.095   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.776 -19.105   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.440 -12.945   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.767 -17.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.772 -12.945   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.811 -18.869   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.440 -11.405   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.110 -18.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.106 -10.635   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.304 -19.782   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.777 -18.335   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.439 -13.715   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      41.327 -19.137   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      34.110 -16.795   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      35.788 -17.155   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   38                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   39                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   18                                                       
CONECT   14   19   20                                                       
CONECT   15   11   28                                                       
CONECT   16   12   29                                                       
CONECT   17   13   28                                                       
CONECT   18   13   30                                                       
CONECT   19   14   29                                                       
CONECT   20   14   31                                                       
CONECT   21   22   30                                                       
CONECT   22   21   36                                                       
CONECT   23   32   34                                                       
CONECT   24   33   35                                                       
CONECT   25   34   38                                                       
CONECT   26   35   39                                                       
CONECT   27   37   40                                                       
CONECT   28    1   15   17                                                  
CONECT   29    2   16   19                                                  
CONECT   30    3   18   21                                                  
CONECT   31    4   20   37                                                  
CONECT   32    5   23   36                                                  
CONECT   33    6   24   40                                                  
CONECT   34   23   25   41                                                  
CONECT   35   24   26   42                                                  
CONECT   36   22   32   38                                                  
CONECT   37   27   31   43                                                  
CONECT   38    7    8   25   36                                             
CONECT   39    9   10   26   40                                             
CONECT   40   27   33   39   44                                             
CONECT   41   34                                                            
CONECT   42   35                                                            
CONECT   43   37                                                            
CONECT   44   40                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Value	Source
(3'r,5R,6R)-7,8-Didehydro-5',6',7',8'-tetrahydro-3',8'-dioxo-beta,beta-carotene-3,6'-diol	HMDB
7,8-Didehydro-5',6',7',8'-tetrahydro-3,6'-dihydroxy-b,b-carotene-3,8-dione	HMDB

Chemical Formula

C₄₀H₅₄O₄

Average Mass

598.8544 Da

Monoisotopic Mass

598.40221 Da

IUPAC Name

4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one

Traditional Name

4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one

CAS Registry Number

50906-60-0

SMILES

CC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13-,19-14-,28-15-,29-16+,30-18-,31-20+

InChI Key

BNDHJHDWBOVXQE-DUUAFRJNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mytilus edulis	FooDB	KNAPSACK

Chemical Taxonomy

Description

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
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Enone
Tertiary alcohol
Cyclic ketone
Ketone
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
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	6.97	ALOGPS
logP	7.72	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	192.46 m³·mol⁻¹	ChemAxon
Polarizability	72.78 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

HMDB0036918

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015883

KNApSAcK ID

C00023054

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

131752091

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Isomytiloxanthin (NP0048643)

MOL for NP0048643 (Isomytiloxanthin)

3D MOL for NP0048643 (Isomytiloxanthin)

3D SDF for NP0048643 (Isomytiloxanthin)

3D-SDF for NP0048643 (Isomytiloxanthin)

PDB for NP0048643 (Isomytiloxanthin)

3D PDB for NP0048643 (Isomytiloxanthin)

SMILES for NP0048643 (Isomytiloxanthin)

INCHI for NP0048643 (Isomytiloxanthin)

Structure for NP0048643 (Isomytiloxanthin)

3D Structure for NP0048643 (Isomytiloxanthin)