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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:03:58 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036884

Secondary Accession Numbers

HMDB36884

Metabolite Identification

Common Name

7',8'-Dihydro-8'-hydroxycitraniaxanthin

Description

7',8'-Dihydro-8'-hydroxycitraniaxanthin 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'-hydroxycitraniaxanthin.

Structure

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


  Mrv0541 05061309232D          

 36 37  0  0  0  0            999 V2000
   10.1890    4.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4333    6.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    5.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0429   -1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5772   -4.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746    8.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5373    7.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9025    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7592    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7395    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3295   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3548    8.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6778    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9840    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5963    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5148    5.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2116    7.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9615   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0260    6.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2508    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8407    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6580    6.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436    6.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8182   -1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5772   -3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8627   -2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7621    7.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4502   -2.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2916   -2.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0822   -1.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0377   -2.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 27 19  1  0  0  0  0
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 28 20  2  0  0  0  0
 29  6  1  0  0  0  0
 30 22  1  0  0  0  0
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 33 31  1  0  0  0  0
 34 29  2  0  0  0  0
 35 33  1  0  0  0  0
 36 31  1  0  0  0  0
 36 33  1  0  0  0  0
M  END

HMDB0036884
     RDKit          3D
7',8'-Dihydro-8'-hydroxycitraniaxanthin
 80 81  0  0  0  0  0  0  0  0999 V2000
   10.2512    1.2993    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4390    0.0008    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5526   -0.4687    2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
M  END


  Mrv0541 05061309232D          

 36 37  0  0  0  0            999 V2000
   10.1890    4.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4333    6.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    5.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0429   -1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5772   -4.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746    8.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5373    7.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9025    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24  1  1  0  0  0  0
 24 14  2  0  0  0  0
 24 16  1  0  0  0  0
 25  2  1  0  0  0  0
 25 15  2  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  2  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 20  2  0  0  0  0
 29  6  1  0  0  0  0
 30 22  1  0  0  0  0
 30 27  2  0  0  0  0
 31 29  1  0  0  0  0
 32  7  1  0  0  0  0
 32  8  1  0  0  0  0
 32 23  1  0  0  0  0
 32 30  1  0  0  0  0
 33 28  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  2  0  0  0  0
 35 33  1  0  0  0  0
 36 31  1  0  0  0  0
 36 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036884

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1OC1(O)C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O3/c1-24(16-11-17-26(3)21-22-30-27(4)19-13-23-32(30,7)8)14-9-10-15-25(2)18-12-20-28(5)33(35)31(36-33)29(6)34/h9-12,14-18,20-22,31,35H,13,19,23H2,1-8H3/b10-9+,16-11+,18-12+,22-21+,24-14+,25-15-,26-17-,28-20+

> <INCHI_KEY>
YDOUJCMZGQTKDH-WDNAESAISA-N

> <FORMULA>
C33H44O3

> <MOLECULAR_WEIGHT>
488.7007

> <EXACT_MASS>
488.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
60.5454581028626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-hydroxy-3-[(2E,4E,6Z,8E,10E,12E,14Z,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]oxiran-2-yl}ethan-1-one

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
7.650928117000001

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.209787590706885

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.652787219174357

> <JCHEM_PKA_STRONGEST_BASIC>
-4.493899944707224

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
161.06250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-hydroxy-3-[(2E,4E,6Z,8E,10E,12E,14Z,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]oxiran-2-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036884
     RDKit          3D
7',8'-Dihydro-8'-hydroxycitraniaxanthin
 80 81  0  0  0  0  0  0  0  0999 V2000
   10.2512    1.2993    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4390    0.0008    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5526   -0.4687    2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624   -0.8284    2.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440   -1.6844    3.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -2.2510    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503   -2.8173    1.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1916   -3.0092    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259   -4.4796    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642   -2.5495    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -3.3948    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -2.8612    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -3.7300    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -5.2065    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -3.2047    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -1.7842    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -1.2135    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    0.2009    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    0.7736    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.2768   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    2.0489    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    2.8715    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    4.1417    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    4.3216   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    5.6235   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    3.0338   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486    3.0767   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4610    1.9815   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6233    2.3046   -1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8282    3.7556   -1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6666    1.3878   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5822    0.0237   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6846    0.0353   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882    0.5704   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    0.3055    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570   -0.2016   -1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942    1.5714    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    1.1786    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9873    2.1376    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003   -0.3483    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915   -3.3470    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722   -4.7440    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217   -4.6485    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900   -5.0568    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -1.5059    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578   -4.4409    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -1.8239    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -5.7001    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -5.5200    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -5.4727   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -3.8726    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.0745    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.9075   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508    0.8172    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -1.0539    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.1852   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -0.6598   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    2.7205    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    2.1705   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    4.9960    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    6.3829    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    5.4951    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    5.9750   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    2.1987    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772    4.0983   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8192    3.8555   -2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256    4.1231   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8636    4.3602   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5261    1.2462   -3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6404    1.8986   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6063   -0.2200   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3564   -0.7634   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0434    0.6745    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178   -0.9921    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126   -0.6634    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692    1.0967    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    0.0024    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937   -1.0954   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -0.4928   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    0.4240   -2.7724 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
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
  6  4  1  0
 34 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  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      19.019   8.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.056   1.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.075  12.184   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.107  11.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.880  -3.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.611  -7.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.859  15.961   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.536  14.101   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.485   5.528   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.217   4.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.914   9.614   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.415  -0.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.462  15.091   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.932   6.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.770   3.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.646   8.098   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.361  10.141   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.682   0.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.195  13.574   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.595  -1.528   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.449  12.648   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.001  12.121   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.910  15.617   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.199   7.571   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.503   1.968   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.628  11.658   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.375  12.584   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.327  -3.045   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.611  -6.139   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.822  13.111   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.277  -5.369   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.089  14.627   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.507  -4.035   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.944  -5.369   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      20.687  -3.045   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      18.737  -5.369   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   32                                                            
CONECT    8   32                                                            
CONECT    9   10   14                                                       
CONECT   10    9   15                                                       
CONECT   11   16   17                                                       
CONECT   12   18   20                                                       
CONECT   13   19   23                                                       
CONECT   14    9   24                                                       
CONECT   15   10   25                                                       
CONECT   16   11   24                                                       
CONECT   17   11   26                                                       
CONECT   18   12   25                                                       
CONECT   19   13   27                                                       
CONECT   20   12   28                                                       
CONECT   21   22   26                                                       
CONECT   22   21   30                                                       
CONECT   23   13   32                                                       
CONECT   24    1   14   16                                                  
CONECT   25    2   15   18                                                  
CONECT   26    3   17   21                                                  
CONECT   27    4   19   30                                                  
CONECT   28    5   20   33                                                  
CONECT   29    6   31   34                                                  
CONECT   30   22   27   32                                                  
CONECT   31   29   33   36                                                  
CONECT   32    7    8   23   30                                             
CONECT   33   28   31   35   36                                             
CONECT   34   29                                                            
CONECT   35   33                                                            
CONECT   36   31   33                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0036884
HETATM    1  C1  UNL     1      10.251   1.299   1.302  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.439   0.001   1.956  1.00  0.00           C  
HETATM    3  O1  UNL     1      11.553  -0.469   2.207  1.00  0.00           O  
HETATM    4  C3  UNL     1       9.262  -0.828   2.353  1.00  0.00           C  
HETATM    5  O2  UNL     1       9.344  -1.684   3.425  1.00  0.00           O  
HETATM    6  C4  UNL     1       9.371  -2.251   2.054  1.00  0.00           C  
HETATM    7  O3  UNL     1      10.650  -2.817   1.824  1.00  0.00           O  
HETATM    8  C5  UNL     1       8.192  -3.009   1.650  1.00  0.00           C  
HETATM    9  C6  UNL     1       8.326  -4.480   1.279  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.964  -2.550   1.511  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.852  -3.395   1.098  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.623  -2.861   0.944  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.537  -3.730   0.532  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.774  -5.206   0.383  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.348  -3.205   0.339  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.160  -1.784   0.555  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.954  -1.214   0.305  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.790   0.201   0.535  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.373   0.774   0.235  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.348  -0.277  -0.339  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.770   2.049   0.401  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.745   2.871   0.182  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.279   4.142   0.284  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.550   4.322  -0.151  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.199   5.624  -0.126  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.333   3.034  -0.323  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.549   3.077  -0.830  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.461   1.981  -1.074  1.00  0.00           C  
HETATM   29  C26 UNL     1      -7.623   2.305  -1.671  1.00  0.00           C  
HETATM   30  C27 UNL     1      -7.828   3.756  -1.997  1.00  0.00           C  
HETATM   31  C28 UNL     1      -8.667   1.388  -2.108  1.00  0.00           C  
HETATM   32  C29 UNL     1      -8.582   0.024  -1.470  1.00  0.00           C  
HETATM   33  C30 UNL     1      -7.685   0.035  -0.295  1.00  0.00           C  
HETATM   34  C31 UNL     1      -6.288   0.570  -0.703  1.00  0.00           C  
HETATM   35  C32 UNL     1      -5.394   0.306   0.495  1.00  0.00           C  
HETATM   36  C33 UNL     1      -5.757  -0.202  -1.862  1.00  0.00           C  
HETATM   37  H1  UNL     1      11.194   1.571   0.739  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.447   1.179   0.529  1.00  0.00           H  
HETATM   39  H3  UNL     1       9.987   2.138   1.981  1.00  0.00           H  
HETATM   40  H4  UNL     1       8.300  -0.348   2.158  1.00  0.00           H  
HETATM   41  H5  UNL     1      10.892  -3.347   2.644  1.00  0.00           H  
HETATM   42  H6  UNL     1       9.372  -4.744   1.127  1.00  0.00           H  
HETATM   43  H7  UNL     1       7.822  -4.648   0.305  1.00  0.00           H  
HETATM   44  H8  UNL     1       7.790  -5.057   2.041  1.00  0.00           H  
HETATM   45  H9  UNL     1       6.789  -1.506   1.708  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.958  -4.441   0.915  1.00  0.00           H  
HETATM   47  H11 UNL     1       4.577  -1.824   1.152  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.754  -5.700   0.417  1.00  0.00           H  
HETATM   49  H13 UNL     1       4.252  -5.520   1.344  1.00  0.00           H  
HETATM   50  H14 UNL     1       4.366  -5.473  -0.481  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.550  -3.873   0.022  1.00  0.00           H  
HETATM   52  H16 UNL     1       2.892  -1.074   0.897  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.226  -1.908  -0.062  1.00  0.00           H  
HETATM   54  H18 UNL     1       1.551   0.817   0.930  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.503  -1.054   0.437  1.00  0.00           H  
HETATM   56  H20 UNL     1      -2.283   0.185  -0.601  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.813  -0.660  -1.242  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.049   2.720   0.952  1.00  0.00           H  
HETATM   59  H23 UNL     1      -2.426   2.171  -0.545  1.00  0.00           H  
HETATM   60  H24 UNL     1      -1.746   4.996   0.697  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.648   6.383   0.473  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.199   5.495   0.381  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.336   5.975  -1.179  1.00  0.00           H  
HETATM   64  H28 UNL     1      -3.949   2.199   0.035  1.00  0.00           H  
HETATM   65  H29 UNL     1      -5.877   4.098  -1.059  1.00  0.00           H  
HETATM   66  H30 UNL     1      -8.819   3.855  -2.473  1.00  0.00           H  
HETATM   67  H31 UNL     1      -7.026   4.123  -2.685  1.00  0.00           H  
HETATM   68  H32 UNL     1      -7.864   4.360  -1.066  1.00  0.00           H  
HETATM   69  H33 UNL     1      -8.526   1.246  -3.227  1.00  0.00           H  
HETATM   70  H34 UNL     1      -9.640   1.899  -1.971  1.00  0.00           H  
HETATM   71  H35 UNL     1      -9.606  -0.220  -1.101  1.00  0.00           H  
HETATM   72  H36 UNL     1      -8.356  -0.763  -2.211  1.00  0.00           H  
HETATM   73  H37 UNL     1      -8.043   0.675   0.506  1.00  0.00           H  
HETATM   74  H38 UNL     1      -7.518  -0.992   0.043  1.00  0.00           H  
HETATM   75  H39 UNL     1      -5.813  -0.663   0.944  1.00  0.00           H  
HETATM   76  H40 UNL     1      -5.469   1.097   1.224  1.00  0.00           H  
HETATM   77  H41 UNL     1      -4.411   0.002   0.146  1.00  0.00           H  
HETATM   78  H42 UNL     1      -6.394  -1.095  -2.091  1.00  0.00           H  
HETATM   79  H43 UNL     1      -4.709  -0.493  -1.667  1.00  0.00           H  
HETATM   80  H44 UNL     1      -5.749   0.424  -2.772  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5    6   40
CONECT    5    6
CONECT    6    7    8
CONECT    7   41
CONECT    8    9   10   10
CONECT    9   42   43   44
CONECT   10   11   45
CONECT   11   12   12   46
CONECT   12   13   47
CONECT   13   14   15   15
CONECT   14   48   49   50
CONECT   15   16   51
CONECT   16   17   17   52
CONECT   17   18   53
CONECT   18   19   19   54
CONECT   19   20   21
CONECT   20   55   56   57
CONECT   21   22   22   58
CONECT   22   23   59
CONECT   23   24   24   60
CONECT   24   25   26
CONECT   25   61   62   63
CONECT   26   27   27   64
CONECT   27   28   65
CONECT   28   29   29   34
CONECT   29   30   31
CONECT   30   66   67   68
CONECT   31   32   69   70
CONECT   32   33   71   72
CONECT   33   34   73   74
CONECT   34   35   36
CONECT   35   75   76   77
CONECT   36   78   79   80
END

HMDB0036884
     RDKit          3D
7',8'-Dihydro-8'-hydroxycitraniaxanthin
 80 81  0  0  0  0  0  0  0  0999 V2000
   10.2512    1.2993    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4390    0.0008    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5526   -0.4687    2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624   -0.8284    2.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440   -1.6844    3.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706   -2.2510    2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503   -2.8173    1.8244 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1916   -3.0092    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259   -4.4796    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642   -2.5495    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -3.3948    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -2.8612    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -3.7300    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -5.2065    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -3.2047    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -1.7842    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -1.2135    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    0.2009    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733    0.7736    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.2768   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    2.0489    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    2.8715    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    4.1417    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499    4.3216   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    5.6235   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    3.0338   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486    3.0767   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4610    1.9815   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6233    2.3046   -1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8282    3.7556   -1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6666    1.3878   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5822    0.0237   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6846    0.0353   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882    0.5704   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    0.3055    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570   -0.2016   -1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942    1.5714    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    1.1786    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9873    2.1376    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003   -0.3483    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915   -3.3470    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722   -4.7440    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217   -4.6485    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900   -5.0568    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -1.5059    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578   -4.4409    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -1.8239    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -5.7001    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -5.5200    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -5.4727   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -3.8726    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.0745    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -1.9075   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508    0.8172    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -1.0539    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.1852   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -0.6598   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491    2.7205    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    2.1705   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    4.9960    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    6.3829    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    5.4951    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360    5.9750   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    2.1987    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772    4.0983   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8192    3.8555   -2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256    4.1231   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8636    4.3602   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5261    1.2462   -3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6404    1.8986   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6063   -0.2200   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3564   -0.7634   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0434    0.6745    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178   -0.9921    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126   -0.6634    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4692    1.0967    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    0.0024    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937   -1.0954   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -0.4928   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    0.4240   -2.7724 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
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
  6  4  1  0
 34 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7',8'-dihydro-8'-Hydroxy-6'-methyl-6'-apo-b-caroten-6'-one	HMDB
8',9'-dihydro-8'-Hydroxycitraniaxanthin (incorr.)	HMDB

Chemical Formula

C₃₃H₄₄O₃

Average Molecular Weight

488.7007

Monoisotopic Molecular Weight

488.329045274

IUPAC Name

1-{3-hydroxy-3-[(2E,4E,6Z,8E,10E,12E,14Z,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]oxiran-2-yl}ethan-1-one

Traditional Name

1-{3-hydroxy-3-[(2E,4E,6Z,8E,10E,12E,14Z,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]oxiran-2-yl}ethanone

CAS Registry Number

15446-86-3

SMILES

CC(=O)C1OC1(O)C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C33H44O3/c1-24(16-11-17-26(3)21-22-30-27(4)19-13-23-32(30,7)8)14-9-10-15-25(2)18-12-20-28(5)33(35)31(36-33)29(6)34/h9-12,14-18,20-22,31,35H,13,19,23H2,1-8H3/b10-9+,16-11+,18-12+,22-21+,24-14+,25-15-,26-17-,28-20+

InChI Key

YDOUJCMZGQTKDH-WDNAESAISA-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
Ketone
Oxacycle
Organoheterocyclic compound
Oxirane
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036884)

Source

Endogenous

Endogenous (HMDB: HMDB0036884)

Plant

Plant (HMDB: HMDB0036884)

Animal

Animal (HMDB: HMDB0036884)

Exogenous

Food

Food (HMDB: HMDB0036884)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0036884)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036884)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036884)

Lipid metabolism pathway (HMDB: HMDB0036884)

Cellular process

Cell signaling (HMDB: HMDB0036884)

Biochemical process

Lipid transport (HMDB: HMDB0036884)

Role

Biological role

Energy source (HMDB: HMDB0036884)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036884)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	146 - 147 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.0e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00066 g/L	ALOGPS
logP	7.43	ALOGPS
logP	7.65	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	10.65	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.06 m³·mol⁻¹	ChemAxon
Polarizability	60.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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]+	225.045	31661259
DarkChem	[M-H]-	223.803	31661259
DeepCCS	[M+H]+	243.16	30932474
DeepCCS	[M-H]-	240.764	30932474
DeepCCS	[M-2H]-	273.995	30932474
DeepCCS	[M+Na]+	249.073	30932474
AllCCS	[M+H]+	232.0	32859911
AllCCS	[M+H-H2O]+	229.7	32859911
AllCCS	[M+NH4]+	234.0	32859911
AllCCS	[M+Na]+	234.6	32859911
AllCCS	[M-H]-	218.8	32859911
AllCCS	[M+Na-2H]-	221.8	32859911
AllCCS	[M+HCOO]-	225.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.51 minutes	32390414
Predicted by Siyang on May 30, 2022	39.6464 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.75 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5232.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1157.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	427.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	724.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	557.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1600.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1170.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	120.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3343.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1138.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2342.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1383.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	852.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	601.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	961.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7',8'-Dihydro-8'-hydroxycitraniaxanthin	CC(=O)C1OC1(O)C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C	5412.7	Standard polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin	CC(=O)C1OC1(O)C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C	3887.3	Standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin	CC(=O)C1OC1(O)C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C	3887.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7',8'-Dihydro-8'-hydroxycitraniaxanthin,1TMS,isomer #1	CC(=O)C1OC1(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)CCCC1(C)C	3977.4	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,1TMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(\C)C2(O)OC2=C(C)O[Si](C)(C)C)C(C)(C)CCC1	3896.4	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1OC1(O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C	3947.7	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,2TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(\C)C2(O[Si](C)(C)C)OC2=C(C)O[Si](C)(C)C)C(C)(C)CCC1	3922.1	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,2TMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(\C)C2(O[Si](C)(C)C)OC2=C(C)O[Si](C)(C)C)C(C)(C)CCC1	3882.5	Standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1OC1(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)CCCC1(C)C	3952.9	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1OC1(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)CCCC1(C)C	3800.7	Standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,1TBDMS,isomer #1	CC(=O)C1OC1(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)CCCC1(C)C	4176.0	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,1TBDMS,isomer #2	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(\C)C2(O)OC2=C(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	4107.3	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1OC1(O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C	4153.8	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(\C)C2(O[Si](C)(C)C(C)(C)C)OC2=C(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	4371.8	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,2TBDMS,isomer #1	CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(\C)C2(O[Si](C)(C)C(C)(C)C)OC2=C(C)O[Si](C)(C)C(C)(C)C)C(C)(C)CCC1	4384.1	Standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1OC1(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)CCCC1(C)C	4405.3	Semi standard non polar	33892256
7',8'-Dihydro-8'-hydroxycitraniaxanthin,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1OC1(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)CCCC1(C)C	4295.4	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'-hydroxycitraniaxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-8008900000-2b1669de4be1c6a53a14	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-000i-9004030000-556e0b84468052aae706	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin 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'-hydroxycitraniaxanthin 10V, Positive-QTOF	splash10-0079-0325900000-fd833f0512ba3ce0bfba	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin 20V, Positive-QTOF	splash10-052r-0339100000-63a07b94997b71402c0c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin 40V, Positive-QTOF	splash10-000i-3759100000-205e109ef2dbff7f0a57	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin 10V, Negative-QTOF	splash10-052r-5001900000-a93e13fab14701f4152c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin 20V, Negative-QTOF	splash10-0ap0-6001900000-df0a5dcb53006f2ad5b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin 40V, Negative-QTOF	splash10-0abi-9105200000-acff00e857728dc4ed38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin 10V, Negative-QTOF	splash10-00or-0000900000-cd6545767dfe867bfddc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin 20V, Negative-QTOF	splash10-0173-4001900000-5051ed9a4ca0f683c722	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin 40V, Negative-QTOF	splash10-0a4i-5009500000-d7e8ad7a28231e17f334	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin 10V, Positive-QTOF	splash10-004i-0106900000-b6f583012790f2559bd0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin 20V, Positive-QTOF	splash10-0f79-1337900000-688e5f12bef5f5768aa2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7',8'-Dihydro-8'-hydroxycitraniaxanthin 40V, Positive-QTOF	splash10-0537-5926000000-eb5c8b704bcc02899c57	2021-09-25	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

FDB015842

KNApSAcK ID

C00055527

Chemspider ID

35014295

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752079

PDB ID

Not Available

ChEBI ID

175795

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857811

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'-hydroxycitraniaxanthin (HMDB0036884)

MOL for HMDB0036884 (7',8'-Dihydro-8'-hydroxycitraniaxanthin)

3D MOL for HMDB0036884 (7',8'-Dihydro-8'-hydroxycitraniaxanthin)

3D SDF for HMDB0036884 (7',8'-Dihydro-8'-hydroxycitraniaxanthin)

3D-SDF for HMDB0036884 (7',8'-Dihydro-8'-hydroxycitraniaxanthin)

PDB for HMDB0036884 (7',8'-Dihydro-8'-hydroxycitraniaxanthin)

3D PDB for HMDB0036884 (7',8'-Dihydro-8'-hydroxycitraniaxanthin)

SMILES for HMDB0036884 (7',8'-Dihydro-8'-hydroxycitraniaxanthin)

INCHI for HMDB0036884 (7',8'-Dihydro-8'-hydroxycitraniaxanthin)

Structure for HMDB0036884 (7',8'-Dihydro-8'-hydroxycitraniaxanthin)

3D Structure for HMDB0036884 (7',8'-Dihydro-8'-hydroxycitraniaxanthin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra