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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:03:50 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036882

Secondary Accession Numbers

HMDB36882

Metabolite Identification

Common Name

Reticulataxanthin

Description

Reticulataxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Reticulataxanthin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309232D          

 35 35  0  0  0  0            999 V2000
    7.1447    0.0000    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
   10.0026    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   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
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 13  9  1  0  0  0  0
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 29 23  1  0  0  0  0
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 33  8  1  0  0  0  0
 33 24  1  0  0  0  0
 33 32  1  0  0  0  0
 34 30  2  0  0  0  0
 35 31  1  0  0  0  0
M  END

HMDB0036882
     RDKit          3D
Reticulataxanthin
 79 79  0  0  0  0  0  0  0  0999 V2000
    7.7561    2.3114    3.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 79  1  0
M  END


  Mrv0541 05061309232D          

 35 35  0  0  0  0            999 V2000
    7.1447    0.0000    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
   10.0026    0.0000    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
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 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 22  1  0  0  0  0
 32 29  2  0  0  0  0
 33  7  1  0  0  0  0
 33  8  1  0  0  0  0
 33 24  1  0  0  0  0
 33 32  1  0  0  0  0
 34 30  2  0  0  0  0
 35 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036882

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11-,16-12+,21-19-,22-20+,25-13+,26-14-,27-17+,28-18-

> <INCHI_KEY>
JNRFHJQRIUJTNO-DBTGPYIJSA-N

> <FORMULA>
C33H44O2

> <MOLECULAR_WEIGHT>
472.7013

> <EXACT_MASS>
472.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
59.36448527635231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

> <ALOGPS_LOGP>
7.51

> <JCHEM_LOGP>
7.080075616666667

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.712088592084168

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0896697575399874

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
163.16840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036882
     RDKit          3D
Reticulataxanthin
 79 79  0  0  0  0  0  0  0  0999 V2000
    7.7561    2.3114    3.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966    1.4220    2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255    0.8300    1.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    1.4615    1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173    0.8225    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -0.1904    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1354   -0.9965    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -0.5990   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -1.6579   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676   -1.6814   -2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -1.7155   -3.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -2.4642   -4.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -1.0313   -3.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -1.0838   -4.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.4840   -4.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -0.4824   -5.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    0.2415   -4.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    0.0397   -6.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    1.0004   -4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    0.9589   -2.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    1.8734   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    1.6049   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    3.0468   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    1.3290    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    0.1418    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012   -0.0669    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -1.1024    2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -2.0882    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639   -1.3035    4.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -0.3181    5.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -0.9478    5.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184    0.7964    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    0.4985    3.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848    1.4668    2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -0.8080    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    2.3377    3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373    1.9211    4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    3.3658    3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    2.1793    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    0.9919    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9758   -0.8439   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384   -2.1229    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -1.1164    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -0.2211   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -2.0646   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076   -2.8366   -3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254   -3.1142   -4.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -3.1695   -4.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -1.7874   -5.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -0.4584   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -1.6704   -5.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.0968   -3.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -1.0320   -6.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    0.4000   -5.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.0176   -6.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    0.7071   -6.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.7875   -4.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    0.2972   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213    2.5925   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    2.5408   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    3.7210   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    2.8910    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    2.0762    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -0.5149    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -2.0922    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -3.1432    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -1.9193    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -1.3384    4.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -2.3763    4.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.1302    6.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152   -0.4277    5.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296    1.0063    4.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    1.7191    4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881    2.5345    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940    1.1892    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    1.3382    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131   -1.4458    3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638   -1.4075    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5415   -0.5269    2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 26  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
M  END

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      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   33                                                            
CONECT    8   33                                                            
CONECT    9   10   13                                                       
CONECT   10    9   14                                                       
CONECT   11   15   17                                                       
CONECT   12   16   18                                                       
CONECT   13    9   25                                                       
CONECT   14   10   26                                                       
CONECT   15   11   25                                                       
CONECT   16   12   26                                                       
CONECT   17   11   27                                                       
CONECT   18   12   28                                                       
CONECT   19   21   27                                                       
CONECT   20   22   28                                                       
CONECT   21   19   30                                                       
CONECT   22   20   32                                                       
CONECT   23   29   31                                                       
CONECT   24   31   33                                                       
CONECT   25    1   13   15                                                  
CONECT   26    2   14   16                                                  
CONECT   27    3   17   19                                                  
CONECT   28    4   18   20                                                  
CONECT   29    5   23   32                                                  
CONECT   30    6   21   34                                                  
CONECT   31   23   24   35                                                  
CONECT   32   22   29   33                                                  
CONECT   33    7    8   24   32                                             
CONECT   34   30                                                            
CONECT   35   31                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

COMPND    HMDB0036882
HETATM    1  C1  UNL     1       7.756   2.311   3.395  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.397   1.422   2.210  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.325   0.830   1.712  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.008   1.461   1.909  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.317   0.822   1.055  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.935  -0.190   0.190  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.135  -0.996   0.506  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.240  -0.599  -0.806  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.870  -1.658  -1.751  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.968  -1.681  -2.570  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.981  -1.716  -3.478  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.042  -2.464  -4.757  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.813  -1.031  -3.370  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.779  -1.084  -4.389  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.686  -0.484  -4.273  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.451  -0.482  -5.303  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.285   0.241  -4.712  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.429   0.040  -6.199  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.160   1.000  -4.095  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.380   0.959  -2.822  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.411   1.873  -2.118  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.467   1.605  -1.132  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.734   3.047  -0.874  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.587   1.329   0.325  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.196   0.142   0.919  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.401  -0.067   2.305  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.844  -1.102   2.991  1.00  0.00           C  
HETATM   28  C27 UNL     1      -1.973  -2.088   2.256  1.00  0.00           C  
HETATM   29  C28 UNL     1      -2.964  -1.304   4.435  1.00  0.00           C  
HETATM   30  C29 UNL     1      -3.698  -0.318   5.233  1.00  0.00           C  
HETATM   31  O2  UNL     1      -4.756  -0.948   5.963  1.00  0.00           O  
HETATM   32  C30 UNL     1      -4.318   0.796   4.430  1.00  0.00           C  
HETATM   33  C31 UNL     1      -4.593   0.498   3.023  1.00  0.00           C  
HETATM   34  C32 UNL     1      -5.485   1.467   2.388  1.00  0.00           C  
HETATM   35  C33 UNL     1      -5.529  -0.808   3.014  1.00  0.00           C  
HETATM   36  H1  UNL     1       8.859   2.338   3.434  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.337   1.921   4.327  1.00  0.00           H  
HETATM   38  H3  UNL     1       7.458   3.366   3.192  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.393   2.179   2.532  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.209   0.992   0.945  1.00  0.00           H  
HETATM   41  H6  UNL     1       7.976  -0.844  -0.125  1.00  0.00           H  
HETATM   42  H7  UNL     1       6.838  -2.123   0.269  1.00  0.00           H  
HETATM   43  H8  UNL     1       7.359  -1.116   1.563  1.00  0.00           H  
HETATM   44  H9  UNL     1       4.272  -0.221  -0.981  1.00  0.00           H  
HETATM   45  H10 UNL     1       6.790  -2.065  -1.522  1.00  0.00           H  
HETATM   46  H11 UNL     1       5.608  -2.837  -3.168  1.00  0.00           H  
HETATM   47  H12 UNL     1       4.925  -3.114  -4.789  1.00  0.00           H  
HETATM   48  H13 UNL     1       3.172  -3.170  -4.699  1.00  0.00           H  
HETATM   49  H14 UNL     1       4.018  -1.787  -5.611  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.658  -0.458  -2.494  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.979  -1.670  -5.279  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.505   0.097  -3.376  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.345  -1.032  -6.176  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.267   0.400  -5.625  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.413  -1.018  -6.177  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.857   0.707  -6.757  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.750   1.788  -4.610  1.00  0.00           H  
HETATM   58  H23 UNL     1      -1.846   0.297  -2.197  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.821   2.593  -2.889  1.00  0.00           H  
HETATM   60  H25 UNL     1      -5.414   2.541  -1.519  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.981   3.721  -1.235  1.00  0.00           H  
HETATM   62  H27 UNL     1      -4.802   2.891   0.152  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.811   2.076   0.975  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.775  -0.515   0.188  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.965  -2.092   2.712  1.00  0.00           H  
HETATM   66  H31 UNL     1      -2.377  -3.143   2.352  1.00  0.00           H  
HETATM   67  H32 UNL     1      -1.952  -1.919   1.168  1.00  0.00           H  
HETATM   68  H33 UNL     1      -1.893  -1.338   4.893  1.00  0.00           H  
HETATM   69  H34 UNL     1      -3.339  -2.376   4.586  1.00  0.00           H  
HETATM   70  H35 UNL     1      -3.036   0.130   6.045  1.00  0.00           H  
HETATM   71  H36 UNL     1      -5.615  -0.428   5.850  1.00  0.00           H  
HETATM   72  H37 UNL     1      -5.330   1.006   4.947  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.739   1.719   4.608  1.00  0.00           H  
HETATM   74  H39 UNL     1      -5.288   2.535   2.562  1.00  0.00           H  
HETATM   75  H40 UNL     1      -5.794   1.189   1.349  1.00  0.00           H  
HETATM   76  H41 UNL     1      -6.519   1.338   2.933  1.00  0.00           H  
HETATM   77  H42 UNL     1      -5.313  -1.446   3.846  1.00  0.00           H  
HETATM   78  H43 UNL     1      -5.164  -1.408   2.094  1.00  0.00           H  
HETATM   79  H44 UNL     1      -6.542  -0.527   2.771  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5    5   39
CONECT    5    6   40
CONECT    6    7    8    8
CONECT    7   41   42   43
CONECT    8    9   44
CONECT    9   10   10   45
CONECT   10   11   46
CONECT   11   12   13   13
CONECT   12   47   48   49
CONECT   13   14   50
CONECT   14   15   15   51
CONECT   15   16   52
CONECT   16   17   17   53
CONECT   17   18   19
CONECT   18   54   55   56
CONECT   19   20   20   57
CONECT   20   21   58
CONECT   21   22   22   59
CONECT   22   23   24
CONECT   23   60   61   62
CONECT   24   25   25   63
CONECT   25   26   64
CONECT   26   27   27   33
CONECT   27   28   29
CONECT   28   65   66   67
CONECT   29   30   68   69
CONECT   30   31   32   70
CONECT   31   71
CONECT   32   33   72   73
CONECT   33   34   35
CONECT   34   74   75   76
CONECT   35   77   78   79
END

HMDB0036882
     RDKit          3D
Reticulataxanthin
 79 79  0  0  0  0  0  0  0  0999 V2000
    7.7561    2.3114    3.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966    1.4220    2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255    0.8300    1.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    1.4615    1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173    0.8225    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -0.1904    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1354   -0.9965    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -0.5990   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -1.6579   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676   -1.6814   -2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -1.7155   -3.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -2.4642   -4.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -1.0313   -3.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -1.0838   -4.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.4840   -4.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -0.4824   -5.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    0.2415   -4.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287    0.0397   -6.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    1.0004   -4.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3800    0.9589   -2.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    1.8734   -2.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    1.6049   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    3.0468   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    1.3290    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    0.1418    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012   -0.0669    2.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -1.1024    2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -2.0882    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639   -1.3035    4.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -0.3181    5.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -0.9478    5.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3184    0.7964    4.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    0.4985    3.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848    1.4668    2.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -0.8080    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    2.3377    3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373    1.9211    4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    3.3658    3.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928    2.1793    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    0.9919    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9758   -0.8439   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384   -2.1229    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -1.1164    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -0.2211   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -2.0646   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076   -2.8366   -3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254   -3.1142   -4.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -3.1695   -4.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -1.7874   -5.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -0.4584   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -1.6704   -5.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.0968   -3.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -1.0320   -6.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    0.4000   -5.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.0176   -6.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    0.7071   -6.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    1.7875   -4.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    0.2972   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213    2.5925   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    2.5408   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    3.7210   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    2.8910    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    2.0762    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -0.5149    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -2.0922    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -3.1432    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -1.9193    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -1.3384    4.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -2.3763    4.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.1302    6.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152   -0.4277    5.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296    1.0063    4.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388    1.7191    4.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881    2.5345    2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940    1.1892    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    1.3382    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131   -1.4458    3.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1638   -1.4075    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5415   -0.5269    2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 26  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-6'-methyl-6'-apo-b-caroten-6'-one	HMDB
3-Hydroxycitraniaxanthin	HMDB
Reticulaxanthin	HMDB

Chemical Formula

C₃₃H₄₄O₂

Average Molecular Weight

472.7013

Monoisotopic Molecular Weight

472.334130652

IUPAC Name

(3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

Traditional Name

(3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

CAS Registry Number

28368-09-4

SMILES

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

InChI Identifier

InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11-,16-12+,21-19-,22-20+,25-13+,26-14-,27-17+,28-18-

InChI Key

JNRFHJQRIUJTNO-DBTGPYIJSA-N

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
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036882)
Cell membrane (HMDB: HMDB0036882)

Cellular substructure

Extracellular (HMDB: HMDB0036882)
Membrane (HMDB: HMDB0036882)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036882)

Source

Endogenous

Endogenous (HMDB: HMDB0036882)

Plant

Plant (HMDB: HMDB0036882)

Animal

Animal (HMDB: HMDB0036882)

Exogenous

Food

Food (HMDB: HMDB0036882)

Fruit

Citrus

Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036882)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036882)

Cellular process

Cell signaling (HMDB: HMDB0036882)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036882)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036882)

Nutrient

Nutrient (HMDB: HMDB0036882)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036882)

Emulsifier (HMDB: HMDB0036882)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	171 - 172 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	7.51	ALOGPS
logP	7.08	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.17 m³·mol⁻¹	ChemAxon
Polarizability	59.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	238.744	30932474
DeepCCS	[M-H]-	236.349	30932474
DeepCCS	[M-2H]-	269.427	30932474
DeepCCS	[M+Na]+	244.657	30932474
AllCCS	[M+H]+	229.9	32859911
AllCCS	[M+H-H2O]+	227.9	32859911
AllCCS	[M+NH4]+	231.8	32859911
AllCCS	[M+Na]+	232.4	32859911
AllCCS	[M-H]-	211.8	32859911
AllCCS	[M+Na-2H]-	214.5	32859911
AllCCS	[M+HCOO]-	217.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Reticulataxanthin	CC(=O)\C=C/C(/C)=C/C=C\C(\C)=C\C=C\C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C	5671.8	Standard polar	33892256
Reticulataxanthin	CC(=O)\C=C/C(/C)=C/C=C\C(\C)=C\C=C\C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C	4014.6	Standard non polar	33892256
Reticulataxanthin	CC(=O)\C=C/C(/C)=C/C=C\C(\C)=C\C=C\C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C	3849.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Reticulataxanthin,1TMS,isomer #1	CC(=O)/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CC(O[Si](C)(C)C)CC1(C)C	4113.3	Semi standard non polar	33892256
Reticulataxanthin,1TMS,isomer #2	C=C(/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C)O[Si](C)(C)C	4158.0	Semi standard non polar	33892256
Reticulataxanthin,2TMS,isomer #1	C=C(/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CC(O[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C	4109.2	Semi standard non polar	33892256
Reticulataxanthin,2TMS,isomer #1	C=C(/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CC(O[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C	4057.7	Standard non polar	33892256
Reticulataxanthin,1TBDMS,isomer #1	CC(=O)/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C	4321.5	Semi standard non polar	33892256
Reticulataxanthin,1TBDMS,isomer #2	C=C(/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C)O[Si](C)(C)C(C)(C)C	4347.1	Semi standard non polar	33892256
Reticulataxanthin,2TBDMS,isomer #1	C=C(/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C	4545.5	Semi standard non polar	33892256
Reticulataxanthin,2TBDMS,isomer #1	C=C(/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C	4516.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulataxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1000900000-029525b772db4f6f1f85	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulataxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-004i-5110290000-bfced86cd4f4f0243363	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reticulataxanthin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulataxanthin 10V, Positive-QTOF	splash10-0ab9-0111900000-b3177155263c6706e52a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulataxanthin 20V, Positive-QTOF	splash10-0uy1-0559500000-eb1d498ba0a322a56436	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulataxanthin 40V, Positive-QTOF	splash10-0f6t-2569100000-ae8e8ffd7a8ca2338ac4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulataxanthin 10V, Negative-QTOF	splash10-00di-0000900000-e6d03a734023c3234c60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulataxanthin 20V, Negative-QTOF	splash10-0fk9-0000900000-550f1db68b08dd11cfcc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulataxanthin 40V, Negative-QTOF	splash10-0pbi-1221900000-1185a69e36e646740726	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulataxanthin 10V, Negative-QTOF	splash10-00fr-0119700000-78040f9b610b4bb07df4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulataxanthin 20V, Negative-QTOF	splash10-05fu-8708900000-377bc86a5f4bd99cf238	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulataxanthin 40V, Negative-QTOF	splash10-000j-4419300000-51e10039c77f7d8043ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulataxanthin 10V, Positive-QTOF	splash10-0gi0-0133900000-cb99794c8bc1096ac0a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulataxanthin 20V, Positive-QTOF	splash10-0f92-1309500000-0379dd51e0714fc62fc0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Reticulataxanthin 40V, Positive-QTOF	splash10-01s9-2965200000-2dcaa72b7399add3ada9	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015840

KNApSAcK ID

C00057325

Chemspider ID

35014294

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752077

PDB ID

Not Available

ChEBI ID

176158

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Reticulataxanthin (HMDB0036882)

MOL for HMDB0036882 (Reticulataxanthin)

3D MOL for HMDB0036882 (Reticulataxanthin)

3D SDF for HMDB0036882 (Reticulataxanthin)

3D-SDF for HMDB0036882 (Reticulataxanthin)

PDB for HMDB0036882 (Reticulataxanthin)

3D PDB for HMDB0036882 (Reticulataxanthin)

SMILES for HMDB0036882 (Reticulataxanthin)

INCHI for HMDB0036882 (Reticulataxanthin)

Structure for HMDB0036882 (Reticulataxanthin)

3D Structure for HMDB0036882 (Reticulataxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra