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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:26:56 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039090

Secondary Accession Numbers

HMDB39090

Metabolite Identification

Common Name

7',8'-Dihydro-8'-hydroxyreticulataxanthin

Description

7',8'-Dihydro-8'-hydroxyreticulataxanthin 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 7',8'-Dihydro-8'-hydroxyreticulataxanthin.

Structure

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


  Mrv0541 05061310502D          

 36 36  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    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
   10.7171   -1.2375    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
    8.5737   -4.1250    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    0.0000    0.0000 C   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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   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
    4.2868    0.8250    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
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    7.8592   -0.4125    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
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    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
   10.7171   -2.8875    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
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
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 20 19  2  0  0  0  0
 24  1  1  0  0  0  0
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 24 15  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  2  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  2  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 18  2  0  0  0  0
 28  5  1  0  0  0  0
 28 21  1  0  0  0  0
 29  6  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 20  1  0  0  0  0
 31 28  2  0  0  0  0
 32 22  1  0  0  0  0
 32 27  1  0  0  0  0
 33  7  1  0  0  0  0
 33  8  1  0  0  0  0
 33 23  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  2  0  0  0  0
 35 30  1  0  0  0  0
 36 32  1  0  0  0  0
M  END

HMDB0039090
     RDKit          3D
7',8'-Dihydro-8'-hydroxyreticulataxanthin
 82 82  0  0  0  0  0  0  0  0999 V2000
   11.6018    2.2539   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3692    1.0676   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027    0.0776   -1.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    1.2336    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9940    0.0447    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1812   -0.3597    1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385   -1.0845    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1112   -2.0843   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -1.1331    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -2.1753   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -2.2901   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833   -1.2862   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    0.0731    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -1.5707   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -0.6122    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -0.7896    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.2968    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    0.2878    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    1.3778    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.9130    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.8699    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2758    2.0440    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069    2.7415    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5120    2.8147    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3969    2.5111   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6047    3.2190   -0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7007    1.0355   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3605   -0.5733   -1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8303   -0.9105    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8198   -3.0134   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1490   -1.6656   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    1.1475    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6784   -2.8988   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1963    3.7152    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
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 29 68  1  0
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 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
M  END


  Mrv0541 05061310502D          

 36 36  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    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
   10.7171   -1.2375    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
    8.5737   -4.1250    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    0.0000    0.0000 C   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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -0.4125    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
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 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 20 19  2  0  0  0  0
 24  1  1  0  0  0  0
 24 13  2  0  0  0  0
 24 15  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  2  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  2  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 18  2  0  0  0  0
 28  5  1  0  0  0  0
 28 21  1  0  0  0  0
 29  6  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 20  1  0  0  0  0
 31 28  2  0  0  0  0
 32 22  1  0  0  0  0
 32 27  1  0  0  0  0
 33  7  1  0  0  0  0
 33  8  1  0  0  0  0
 33 23  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  2  0  0  0  0
 35 30  1  0  0  0  0
 36 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039090

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CC(O)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/C33H46O3/c1-24(13-9-10-14-25(2)17-12-18-27(4)32(36)22-29(6)34)15-11-16-26(3)19-20-31-28(5)21-30(35)23-33(31,7)8/h9-20,30,32,35-36H,21-23H2,1-8H3/b10-9+,15-11+,17-12-,20-19+,24-13-,25-14+,26-16-,27-18+

> <INCHI_KEY>
IMAVGDVEEYAALY-MGHOLWCTSA-N

> <FORMULA>
C33H46O3

> <MOLECULAR_WEIGHT>
490.7165

> <EXACT_MASS>
490.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
61.042159531578996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.007348520000002

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.228743021250203

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.430960774583909

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784610810487

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
163.43660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039090
     RDKit          3D
7',8'-Dihydro-8'-hydroxyreticulataxanthin
 82 82  0  0  0  0  0  0  0  0999 V2000
   11.6018    2.2539   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3692    1.0676   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027    0.0776   -1.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    1.2336    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9940    0.0447    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1812   -0.3597    1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385   -1.0845    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1112   -2.0843   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -1.1331    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -2.1753   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -2.2901   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833   -1.2862   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    0.0731    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -1.5707   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -0.6122    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -0.7896    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.2968    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    0.2878    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    1.3778    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.9130    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.8699    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -2.0708   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -1.5823   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -3.2223   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220   -1.0825   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191    0.2027   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2415    0.7760   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758    2.0440    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069    2.7415    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5120    2.8147    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3969    2.5111   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6047    3.2190   -0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7007    1.0355   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4856    0.1543   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -0.5733   -1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8303   -0.9105    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6588    3.1453   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5201    2.1238   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924    2.3931   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6740    2.0381    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287    1.7063   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055    0.3474    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0370   -1.0178    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1626   -1.8861   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445   -3.0906   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1277   -2.1976   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5602   -0.3567    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8198   -3.0134   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -3.1696   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    0.1958    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    0.7707    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269    0.5408   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -2.4687   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    0.2738    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -1.6656   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    1.1475    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    1.7231    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    1.0510    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    2.2352    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -1.7892   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.0361    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -2.8988   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862   -3.2323   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673   -2.8681   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -3.7190   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5347   -1.6115   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    0.7715    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352    2.7939   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    2.0973    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    3.7152    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0575    2.5685    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803    3.9129    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9726    2.8441   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8462    3.1756    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2967    0.7500   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4237    0.8630    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6056   -1.6411   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2224   -0.1918   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -0.3608   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1094   -0.9127    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8627   -1.9261    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8258   -0.7318    1.0359 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005  -2.310   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      16.004  -7.700   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   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672  -4.620   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      18.672  -7.700   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
HETATM   36  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   33                                                            
CONECT    8   33                                                            
CONECT    9   10   13                                                       
CONECT   10    9   14                                                       
CONECT   11   15   16                                                       
CONECT   12   17   18                                                       
CONECT   13    9   24                                                       
CONECT   14   10   25                                                       
CONECT   15   11   24                                                       
CONECT   16   11   26                                                       
CONECT   17   12   25                                                       
CONECT   18   12   27                                                       
CONECT   19   20   26                                                       
CONECT   20   19   31                                                       
CONECT   21   28   30                                                       
CONECT   22   29   32                                                       
CONECT   23   30   33                                                       
CONECT   24    1   13   15                                                  
CONECT   25    2   14   17                                                  
CONECT   26    3   16   19                                                  
CONECT   27    4   18   32                                                  
CONECT   28    5   21   31                                                  
CONECT   29    6   22   34                                                  
CONECT   30   21   23   35                                                  
CONECT   31   20   28   33                                                  
CONECT   32   22   27   36                                                  
CONECT   33    7    8   23   31                                             
CONECT   34   29                                                            
CONECT   35   30                                                            
CONECT   36   32                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0039090
HETATM    1  C1  UNL     1      11.602   2.254  -1.873  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.369   1.068  -0.957  1.00  0.00           C  
HETATM    3  O1  UNL     1      12.003   0.078  -1.121  1.00  0.00           O  
HETATM    4  C3  UNL     1      10.349   1.234   0.082  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.994   0.045   0.912  1.00  0.00           C  
HETATM    6  O2  UNL     1      11.181  -0.360   1.553  1.00  0.00           O  
HETATM    7  C5  UNL     1       9.339  -1.084   0.221  1.00  0.00           C  
HETATM    8  C6  UNL     1      10.111  -2.084  -0.512  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.970  -1.133   0.229  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.287  -2.175  -0.405  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.946  -2.290  -0.530  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.083  -1.286  -0.018  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.402   0.073   0.461  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.753  -1.571  -0.148  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.828  -0.612   0.353  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.512  -0.790   0.230  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.720   0.297   0.790  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.559   0.288   0.731  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.386   1.378   1.286  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.213  -0.913   0.146  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.463  -0.870   0.047  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.246  -2.071  -0.544  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.403  -1.582  -0.501  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.990  -3.222  -1.237  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.622  -1.082  -0.461  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.919   0.203  -0.077  1.00  0.00           C  
HETATM   27  C25 UNL     1      -7.241   0.776  -0.036  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.276   2.044   0.414  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.007   2.742   0.815  1.00  0.00           C  
HETATM   30  C28 UNL     1      -8.512   2.815   0.570  1.00  0.00           C  
HETATM   31  C29 UNL     1      -9.397   2.511  -0.597  1.00  0.00           C  
HETATM   32  O3  UNL     1     -10.605   3.219  -0.361  1.00  0.00           O  
HETATM   33  C30 UNL     1      -9.701   1.035  -0.572  1.00  0.00           C  
HETATM   34  C31 UNL     1      -8.486   0.154  -0.482  1.00  0.00           C  
HETATM   35  C32 UNL     1      -8.361  -0.573  -1.822  1.00  0.00           C  
HETATM   36  C33 UNL     1      -8.830  -0.911   0.586  1.00  0.00           C  
HETATM   37  H1  UNL     1      11.659   3.145  -1.173  1.00  0.00           H  
HETATM   38  H2  UNL     1      12.520   2.124  -2.465  1.00  0.00           H  
HETATM   39  H3  UNL     1      10.692   2.393  -2.466  1.00  0.00           H  
HETATM   40  H4  UNL     1      10.674   2.038   0.824  1.00  0.00           H  
HETATM   41  H5  UNL     1       9.429   1.706  -0.396  1.00  0.00           H  
HETATM   42  H6  UNL     1       9.306   0.347   1.770  1.00  0.00           H  
HETATM   43  H7  UNL     1      11.037  -1.018   2.270  1.00  0.00           H  
HETATM   44  H8  UNL     1      10.163  -1.886  -1.611  1.00  0.00           H  
HETATM   45  H9  UNL     1       9.644  -3.091  -0.371  1.00  0.00           H  
HETATM   46  H10 UNL     1      11.128  -2.198  -0.053  1.00  0.00           H  
HETATM   47  H11 UNL     1       7.560  -0.357   0.816  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.820  -3.013  -0.882  1.00  0.00           H  
HETATM   49  H13 UNL     1       5.625  -3.170  -1.030  1.00  0.00           H  
HETATM   50  H14 UNL     1       5.556   0.196   1.513  1.00  0.00           H  
HETATM   51  H15 UNL     1       4.548   0.771   0.102  1.00  0.00           H  
HETATM   52  H16 UNL     1       6.227   0.541  -0.153  1.00  0.00           H  
HETATM   53  H17 UNL     1       3.452  -2.469  -0.612  1.00  0.00           H  
HETATM   54  H18 UNL     1       3.179   0.274   0.893  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.149  -1.666  -0.243  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.201   1.148   1.272  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.157   1.723   0.585  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.914   1.051   2.227  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.706   2.235   1.587  1.00  0.00           H  
HETATM   60  H24 UNL     1      -0.683  -1.789  -0.175  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.032  -0.036   0.372  1.00  0.00           H  
HETATM   62  H26 UNL     1      -2.678  -2.899  -0.799  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.286  -3.232  -2.013  1.00  0.00           H  
HETATM   64  H28 UNL     1      -5.967  -2.868  -1.413  1.00  0.00           H  
HETATM   65  H29 UNL     1      -4.770  -3.719  -0.321  1.00  0.00           H  
HETATM   66  H30 UNL     1      -6.535  -1.611  -0.665  1.00  0.00           H  
HETATM   67  H31 UNL     1      -5.047   0.771   0.187  1.00  0.00           H  
HETATM   68  H32 UNL     1      -5.335   2.794  -0.067  1.00  0.00           H  
HETATM   69  H33 UNL     1      -5.539   2.097   1.573  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.196   3.715   1.302  1.00  0.00           H  
HETATM   71  H35 UNL     1      -9.057   2.569   1.528  1.00  0.00           H  
HETATM   72  H36 UNL     1      -8.280   3.913   0.633  1.00  0.00           H  
HETATM   73  H37 UNL     1      -8.973   2.844  -1.550  1.00  0.00           H  
HETATM   74  H38 UNL     1     -10.846   3.176   0.606  1.00  0.00           H  
HETATM   75  H39 UNL     1     -10.297   0.750  -1.496  1.00  0.00           H  
HETATM   76  H40 UNL     1     -10.424   0.863   0.275  1.00  0.00           H  
HETATM   77  H41 UNL     1      -8.606  -1.641  -1.696  1.00  0.00           H  
HETATM   78  H42 UNL     1      -9.222  -0.192  -2.470  1.00  0.00           H  
HETATM   79  H43 UNL     1      -7.452  -0.361  -2.373  1.00  0.00           H  
HETATM   80  H44 UNL     1      -8.109  -0.913   1.399  1.00  0.00           H  
HETATM   81  H45 UNL     1      -8.863  -1.926   0.138  1.00  0.00           H  
HETATM   82  H46 UNL     1      -9.826  -0.732   1.036  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5   40   41
CONECT    5    6    7   42
CONECT    6   43
CONECT    7    8    9    9
CONECT    8   44   45   46
CONECT    9   10   47
CONECT   10   11   11   48
CONECT   11   12   49
CONECT   12   13   14   14
CONECT   13   50   51   52
CONECT   14   15   53
CONECT   15   16   16   54
CONECT   16   17   55
CONECT   17   18   18   56
CONECT   18   19   20
CONECT   19   57   58   59
CONECT   20   21   21   60
CONECT   21   22   61
CONECT   22   23   23   62
CONECT   23   24   25
CONECT   24   63   64   65
CONECT   25   26   26   66
CONECT   26   27   67
CONECT   27   28   28   34
CONECT   28   29   30
CONECT   29   68   69   70
CONECT   30   31   71   72
CONECT   31   32   33   73
CONECT   32   74
CONECT   33   34   75   76
CONECT   34   35   36
CONECT   35   77   78   79
CONECT   36   80   81   82
END

HMDB0039090
     RDKit          3D
7',8'-Dihydro-8'-hydroxyreticulataxanthin
 82 82  0  0  0  0  0  0  0  0999 V2000
   11.6018    2.2539   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3692    1.0676   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027    0.0776   -1.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    1.2336    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9940    0.0447    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1812   -0.3597    1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385   -1.0845    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1112   -2.0843   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -1.1331    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -2.1753   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -2.2901   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833   -1.2862   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020    0.0731    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -1.5707   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -0.6122    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -0.7896    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.2968    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    0.2878    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    1.3778    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.9130    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.8699    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -2.0708   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -1.5823   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -3.2223   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220   -1.0825   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191    0.2027   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2415    0.7760   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2758    2.0440    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069    2.7415    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5120    2.8147    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3969    2.5111   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6047    3.2190   -0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7007    1.0355   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4856    0.1543   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -0.5733   -1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8303   -0.9105    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6588    3.1453   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5201    2.1238   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924    2.3931   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6740    2.0381    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4287    1.7063   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3055    0.3474    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0370   -1.0178    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1626   -1.8861   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445   -3.0906   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1277   -2.1976   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5602   -0.3567    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8198   -3.0134   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251   -3.1696   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    0.1958    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    0.7707    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269    0.5408   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -2.4687   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    0.2738    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -1.6656   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    1.1475    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    1.7231    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    1.0510    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    2.2352    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -1.7892   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -0.0361    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -2.8988   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862   -3.2323   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673   -2.8681   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -3.7190   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5347   -1.6115   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    0.7715    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352    2.7939   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    2.0973    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    3.7152    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0575    2.5685    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803    3.9129    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9726    2.8441   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8462    3.1756    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2967    0.7500   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4237    0.8630    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6056   -1.6411   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2224   -0.1918   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -0.3608   -2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1094   -0.9127    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8627   -1.9261    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8258   -0.7318    1.0359 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆O₃

Average Molecular Weight

490.7165

Monoisotopic Molecular Weight

490.344695338

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)CC(O)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/C33H46O3/c1-24(13-9-10-14-25(2)17-12-18-27(4)32(36)22-29(6)34)15-11-16-26(3)19-20-31-28(5)21-30(35)23-33(31,7)8/h9-20,30,32,35-36H,21-23H2,1-8H3/b10-9+,15-11+,17-12-,20-19+,24-13-,25-14+,26-16-,27-18+

InChI Key

IMAVGDVEEYAALY-MGHOLWCTSA-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
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Beta-hydroxy ketone
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: HMDB0039090)
Cell membrane (HMDB: HMDB0039090)

Cellular substructure

Extracellular (HMDB: HMDB0039090)
Membrane (HMDB: HMDB0039090)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039090)

Source

Endogenous

Endogenous (HMDB: HMDB0039090)

Plant

Plant (HMDB: HMDB0039090)

Animal

Animal (HMDB: HMDB0039090)

Exogenous

Food

Food (HMDB: HMDB0039090)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039090)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039090)

Cellular process

Cell signaling (HMDB: HMDB0039090)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039090)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039090)

Nutrient

Nutrient (HMDB: HMDB0039090)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039090)

Emulsifier (HMDB: HMDB0039090)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	6.79	ALOGPS
logP	6.01	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.43	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	163.44 m³·mol⁻¹	ChemAxon
Polarizability	61.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	223.134	31661259
DarkChem	[M-H]-	226.275	31661259
DeepCCS	[M+H]+	239.608	30932474
DeepCCS	[M-H]-	237.252	30932474
DeepCCS	[M-2H]-	270.494	30932474
DeepCCS	[M+Na]+	245.521	30932474
AllCCS	[M+H]+	233.9	32859911
AllCCS	[M+H-H2O]+	232.0	32859911
AllCCS	[M+NH4]+	235.7	32859911
AllCCS	[M+Na]+	236.2	32859911
AllCCS	[M-H]-	219.3	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	226.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7',8'-Dihydro-8'-hydroxyreticulataxanthin	CC(=O)CC(O)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	5763.6	Standard polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin	CC(=O)CC(O)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	3983.3	Standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin	CC(=O)CC(O)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	3913.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7',8'-Dihydro-8'-hydroxyreticulataxanthin,1TMS,isomer #1	CC(=O)CC(O[Si](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	4100.0	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,1TMS,isomer #2	CC(=O)CC(O)/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	4043.8	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,1TMS,isomer #3	CC(=CC(O)/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	4179.2	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,1TMS,isomer #4	C=C(CC(O)/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	4144.6	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,2TMS,isomer #1	CC(=O)CC(O[Si](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	4065.3	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,2TMS,isomer #2	CC(=CC(O[Si](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	4173.4	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,2TMS,isomer #3	C=C(CC(O[Si](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	4114.4	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,2TMS,isomer #4	CC(=CC(O)/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	4102.0	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,2TMS,isomer #5	C=C(CC(O)/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	4066.1	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,3TMS,isomer #1	CC(=CC(O[Si](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	4106.8	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,3TMS,isomer #1	CC(=CC(O[Si](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	4075.6	Standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,3TMS,isomer #2	C=C(CC(O[Si](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	4057.5	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,3TMS,isomer #2	C=C(CC(O[Si](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	3991.3	Standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,1TBDMS,isomer #1	CC(=O)CC(O[Si](C)(C)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	4309.3	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,1TBDMS,isomer #2	CC(=O)CC(O)/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	4259.1	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,1TBDMS,isomer #3	CC(=CC(O)/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	4399.7	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,1TBDMS,isomer #4	C=C(CC(O)/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	4359.0	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,2TBDMS,isomer #1	CC(=O)CC(O[Si](C)(C)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	4515.6	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,2TBDMS,isomer #2	CC(=CC(O[Si](C)(C)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	4630.3	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,2TBDMS,isomer #3	C=C(CC(O[Si](C)(C)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	4570.2	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,2TBDMS,isomer #4	CC(=CC(O)/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	4560.7	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,2TBDMS,isomer #5	C=C(CC(O)/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	4523.0	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,3TBDMS,isomer #1	CC(=CC(O[Si](C)(C)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	4812.9	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,3TBDMS,isomer #1	CC(=CC(O[Si](C)(C)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	4795.2	Standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,3TBDMS,isomer #2	C=C(CC(O[Si](C)(C)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	4749.9	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxyreticulataxanthin,3TBDMS,isomer #2	C=C(CC(O[Si](C)(C)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	4701.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-009x-3000900000-5bcd1f3153e77b0f9254	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin GC-MS (2 TMS) - 70eV, Positive	splash10-0100-8100069000-3f02e4de5cbb7eaee91a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 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 - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 10V, Positive-QTOF	splash10-05fr-0001900000-1042e729d5b9ea1f01a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 20V, Positive-QTOF	splash10-0aor-0427900000-d0a05bf602ace6335ef0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 40V, Positive-QTOF	splash10-01c9-0749700000-be4484f804a27d36dda4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 10V, Negative-QTOF	splash10-000i-1000900000-c78a672dd5b2741bac3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 20V, Negative-QTOF	splash10-0abi-4000900000-0f0bc56dd78a353e800d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 40V, Negative-QTOF	splash10-0a4i-9000300000-33361056005751daba6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 10V, Positive-QTOF	splash10-0fl3-0012900000-9087d0e2d150f5ce9296	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 20V, Positive-QTOF	splash10-0a7l-2133900000-9d905a4a1342877b457b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 40V, Positive-QTOF	splash10-01pa-1693000000-75607adcc0c8e608f1f2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 10V, Negative-QTOF	splash10-00g0-1001900000-11495da508561aa05eb1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 20V, Negative-QTOF	splash10-0k9f-7206900000-f12e4ceaf0abf47867ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxyreticulataxanthin 40V, Negative-QTOF	splash10-0a6v-5009100000-39e1afd4ba56589d7b07	2021-09-24	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

FDB018593

KNApSAcK ID

Not Available

Chemspider ID

35014744

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752545

PDB ID

Not Available

ChEBI ID

175796

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 7',8'-Dihydro-8'-hydroxyreticulataxanthin (HMDB0039090)

MOL for HMDB0039090 (7',8'-Dihydro-8'-hydroxyreticulataxanthin)

3D MOL for HMDB0039090 (7',8'-Dihydro-8'-hydroxyreticulataxanthin)

3D SDF for HMDB0039090 (7',8'-Dihydro-8'-hydroxyreticulataxanthin)

3D-SDF for HMDB0039090 (7',8'-Dihydro-8'-hydroxyreticulataxanthin)

PDB for HMDB0039090 (7',8'-Dihydro-8'-hydroxyreticulataxanthin)

3D PDB for HMDB0039090 (7',8'-Dihydro-8'-hydroxyreticulataxanthin)

SMILES for HMDB0039090 (7',8'-Dihydro-8'-hydroxyreticulataxanthin)

INCHI for HMDB0039090 (7',8'-Dihydro-8'-hydroxyreticulataxanthin)

Structure for HMDB0039090 (7',8'-Dihydro-8'-hydroxyreticulataxanthin)

3D Structure for HMDB0039090 (7',8'-Dihydro-8'-hydroxyreticulataxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra