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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:22:02 UTC

Update Date

2022-03-07 02:56:02 UTC

HMDB ID

HMDB0039015

Secondary Accession Numbers

HMDB39015

Metabolite Identification

Common Name

Tangeraxanthin

Description

Tangeraxanthin 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 Tangeraxanthin.

Structure

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


  Mrv0541 05061310472D          

 36 36  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    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
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 13  2  0  0  0  0
 23 22  1  0  0  0  0
 26  1  1  0  0  0  0
 26 14  1  0  0  0  0
 26 16  2  0  0  0  0
 27  2  1  0  0  0  0
 27 15  1  0  0  0  0
 27 17  2  0  0  0  0
 28  3  1  0  0  0  0
 28 18  1  0  0  0  0
 28 20  2  0  0  0  0
 29  4  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  2  0  0  0  0
 30  5  1  0  0  0  0
 30 24  2  0  0  0  0
 31  6  1  0  0  0  0
 31 21  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 23  2  0  0  0  0
 33 30  1  0  0  0  0
 34  7  1  0  0  0  0
 34  8  1  0  0  0  0
 34 25  1  0  0  0  0
 34 33  1  0  0  0  0
 35 31  2  0  0  0  0
 36 32  1  0  0  0  0
M  END

HMDB0039015
     RDKit          3D
Tangeraxanthin
 80 80  0  0  0  0  0  0  0  0999 V2000
   14.1442    1.3254    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5902    0.3568    2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2519    0.0507    3.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2727   -0.2667    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5761    0.0377    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -0.5109    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781   -0.5250   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747    0.6085   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439   -0.5410   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424   -0.6558   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -0.6830   -1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -0.7174   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -0.7167    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -0.9380   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -0.8590   -2.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.5073   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -0.4924   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.1251   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    0.2785    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.1425   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    0.2304    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.2175    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    0.5942    1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    1.0486    2.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.5588    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7504    0.1428    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470    0.1821   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9491    0.6991    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    1.8995    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1401    0.1961    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6128   -0.9119    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8274   -0.5958   -0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6385   -1.4457   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5747   -1.2192   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3655    0.8987    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4123    2.1837    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0236    1.8288    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8339   -0.9429    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    0.7437    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373   -1.2471    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1357   -0.0686   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3332    1.4236   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191    0.6913   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2735   -0.6727   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.2679    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -1.5072    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1069   -0.1976   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1975    1.3492    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    0.2293    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -0.4456   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2849   -0.0926   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6690    0.7876    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500   -0.2582   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0605   -1.9198   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
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 11 48  1  0
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 29 67  1  0
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 30 70  1  0
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 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


  Mrv0541 05061310472D          

 36 36  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28  3  1  0  0  0  0
 28 18  1  0  0  0  0
 28 20  2  0  0  0  0
 29  4  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  2  0  0  0  0
 30  5  1  0  0  0  0
 30 24  2  0  0  0  0
 31  6  1  0  0  0  0
 31 21  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 23  2  0  0  0  0
 33 30  1  0  0  0  0
 34  7  1  0  0  0  0
 34  8  1  0  0  0  0
 34 25  1  0  0  0  0
 34 33  1  0  0  0  0
 35 31  2  0  0  0  0
 36 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039015

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3/b14-9-,15-10+,18-11+,19-12+,21-13+,26-16+,27-17+,28-20+,29-22-,33-23+

> <INCHI_KEY>
KQBKJSVYIBRYNQ-KKMFPEKASA-N

> <FORMULA>
C34H44O2

> <MOLECULAR_WEIGHT>
484.712

> <EXACT_MASS>
484.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
61.73805182941831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9E,11Z,13E,15E,17E,19Z)-21-[(1Z)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-6,10,15,19-tetramethylhenicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

> <ALOGPS_LOGP>
7.77

> <JCHEM_LOGP>
7.318630085000001

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.726705140994287

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.229954056187808

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3857657630987337

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
168.73200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9E,11Z,13E,15E,17E,19Z)-21-[(1Z)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-6,10,15,19-tetramethylhenicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039015
     RDKit          3D
Tangeraxanthin
 80 80  0  0  0  0  0  0  0  0999 V2000
   14.1442    1.3254    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5902    0.3568    2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2519    0.0507    3.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2727   -0.2667    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5761    0.0377    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -0.5109    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781   -0.5250   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747    0.6085   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439   -0.5410   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424   -0.6558   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -0.6830   -1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -0.7174   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -0.7167    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -0.9380   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -0.8590   -2.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.5073   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -0.4924   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.1251   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    0.2785    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.1425   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    0.2304    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.2175    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    0.5942    1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    1.0486    2.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.5588    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7504    0.1428    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470    0.1821   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9491    0.6991    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    1.8995    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1401    0.1961    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6128   -0.9119    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8274   -0.5958   -0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6385   -1.4457   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6382   -0.4115   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747   -1.2192   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2432    0.5628   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3655    0.8987    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4123    2.1837    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0236    1.8288    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8339   -0.9429    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    0.7437    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373   -1.2471    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1357   -0.0686   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3332    1.4236   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191    0.6913   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4571   -0.5051   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -0.7068    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735   -0.6727   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.2679    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -1.5072    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -1.1304    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -1.2150   -3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -1.0864   -3.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -0.1976   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -0.7604   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -0.3864    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    1.3492    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    0.2293    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -0.4456   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    0.5235    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.0926   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887    1.7295    2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    0.1182    3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    1.5625    3.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690    0.7876    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500   -0.2582   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360    2.4331    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5703    1.8452    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3283    2.6433    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8102    0.5846    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9169   -1.7256    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9227    0.3959   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1684   -1.9544   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0005   -2.2428   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8792   -0.5133   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0841   -1.7734   -2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0605   -1.9198   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2830    1.6112   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7510    0.5164   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3094    0.2600   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  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
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 31 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       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   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      -4.001  11.550   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  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   34                                                            
CONECT    8   34                                                            
CONECT    9   10   14                                                       
CONECT   10    9   15                                                       
CONECT   11   16   18                                                       
CONECT   12   17   19                                                       
CONECT   13   20   21                                                       
CONECT   14    9   26                                                       
CONECT   15   10   27                                                       
CONECT   16   11   26                                                       
CONECT   17   12   27                                                       
CONECT   18   11   28                                                       
CONECT   19   12   29                                                       
CONECT   20   13   28                                                       
CONECT   21   13   31                                                       
CONECT   22   23   29                                                       
CONECT   23   22   33                                                       
CONECT   24   30   32                                                       
CONECT   25   32   34                                                       
CONECT   26    1   14   16                                                  
CONECT   27    2   15   17                                                  
CONECT   28    3   18   20                                                  
CONECT   29    4   19   22                                                  
CONECT   30    5   24   33                                                  
CONECT   31    6   21   35                                                  
CONECT   32   24   25   36                                                  
CONECT   33   23   30   34                                                  
CONECT   34    7    8   25   33                                             
CONECT   35   31                                                            
CONECT   36   32                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0039015
HETATM    1  C1  UNL     1      14.144   1.325   1.187  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.590   0.357   2.164  1.00  0.00           C  
HETATM    3  O1  UNL     1      14.252   0.051   3.171  1.00  0.00           O  
HETATM    4  C3  UNL     1      12.273  -0.267   2.007  1.00  0.00           C  
HETATM    5  C4  UNL     1      11.576   0.038   0.892  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.295  -0.511   0.655  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.378  -0.525  -0.166  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.375   0.608  -1.253  1.00  0.00           C  
HETATM    9  C8  UNL     1       8.344  -0.541  -1.092  1.00  0.00           C  
HETATM   10  C9  UNL     1       7.042  -0.656  -0.720  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.990  -0.683  -1.685  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.667  -0.717  -1.422  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.322  -0.717   0.005  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.802  -0.938  -2.526  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.504  -0.859  -2.471  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.787  -0.507  -1.301  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.438  -0.492  -1.402  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.393  -0.125  -0.264  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.105   0.279   1.067  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.714  -0.142  -0.422  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.595   0.230   0.678  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.919   0.217   0.550  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.805   0.594   1.619  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.234   1.049   2.950  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.128   0.559   1.452  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.750   0.143   0.225  1.00  0.00           C  
HETATM   27  C26 UNL     1      -8.047   0.182  -0.018  1.00  0.00           C  
HETATM   28  C27 UNL     1      -8.949   0.699   0.973  1.00  0.00           C  
HETATM   29  C28 UNL     1      -8.469   1.899   1.737  1.00  0.00           C  
HETATM   30  C29 UNL     1     -10.140   0.196   1.112  1.00  0.00           C  
HETATM   31  C30 UNL     1     -10.613  -0.912   0.261  1.00  0.00           C  
HETATM   32  O2  UNL     1     -11.827  -0.596  -0.387  1.00  0.00           O  
HETATM   33  C31 UNL     1      -9.639  -1.446  -0.722  1.00  0.00           C  
HETATM   34  C32 UNL     1      -8.638  -0.411  -1.258  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.575  -1.219  -1.997  1.00  0.00           C  
HETATM   36  C34 UNL     1      -9.243   0.563  -2.192  1.00  0.00           C  
HETATM   37  H1  UNL     1      14.366   0.899   0.197  1.00  0.00           H  
HETATM   38  H2  UNL     1      13.412   2.184   1.009  1.00  0.00           H  
HETATM   39  H3  UNL     1      15.024   1.829   1.645  1.00  0.00           H  
HETATM   40  H4  UNL     1      11.834  -0.943   2.710  1.00  0.00           H  
HETATM   41  H5  UNL     1      12.072   0.744   0.193  1.00  0.00           H  
HETATM   42  H6  UNL     1       9.937  -1.247   1.526  1.00  0.00           H  
HETATM   43  H7  UNL     1      11.136  -0.069  -1.437  1.00  0.00           H  
HETATM   44  H8  UNL     1      10.333   1.424  -0.572  1.00  0.00           H  
HETATM   45  H9  UNL     1       9.619   0.691  -1.999  1.00  0.00           H  
HETATM   46  H10 UNL     1       8.457  -0.505  -2.166  1.00  0.00           H  
HETATM   47  H11 UNL     1       6.903  -0.707   0.322  1.00  0.00           H  
HETATM   48  H12 UNL     1       6.273  -0.673  -2.743  1.00  0.00           H  
HETATM   49  H13 UNL     1       4.178   0.268   0.405  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.557  -1.507   0.271  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.204  -1.130   0.614  1.00  0.00           H  
HETATM   52  H16 UNL     1       4.263  -1.215  -3.527  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.953  -1.086  -3.409  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.107  -0.198  -0.340  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.050  -0.760  -2.338  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.377  -0.386   1.838  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.198   1.349   1.298  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.165   0.229   1.235  1.00  0.00           H  
HETATM   59  H23 UNL     1      -2.094  -0.446  -1.396  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.162   0.523   1.616  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.285  -0.093  -0.411  1.00  0.00           H  
HETATM   62  H26 UNL     1      -3.389   1.729   2.673  1.00  0.00           H  
HETATM   63  H27 UNL     1      -3.870   0.118   3.450  1.00  0.00           H  
HETATM   64  H28 UNL     1      -5.036   1.562   3.496  1.00  0.00           H  
HETATM   65  H29 UNL     1      -6.669   0.788   2.336  1.00  0.00           H  
HETATM   66  H30 UNL     1      -6.150  -0.258  -0.618  1.00  0.00           H  
HETATM   67  H31 UNL     1      -7.636   2.433   1.285  1.00  0.00           H  
HETATM   68  H32 UNL     1      -8.570   1.845   2.812  1.00  0.00           H  
HETATM   69  H33 UNL     1      -9.328   2.643   1.481  1.00  0.00           H  
HETATM   70  H34 UNL     1     -10.810   0.585   1.852  1.00  0.00           H  
HETATM   71  H35 UNL     1     -10.917  -1.726   0.986  1.00  0.00           H  
HETATM   72  H36 UNL     1     -11.923   0.396  -0.434  1.00  0.00           H  
HETATM   73  H37 UNL     1     -10.168  -1.954  -1.555  1.00  0.00           H  
HETATM   74  H38 UNL     1      -9.000  -2.243  -0.243  1.00  0.00           H  
HETATM   75  H39 UNL     1      -6.879  -0.513  -2.506  1.00  0.00           H  
HETATM   76  H40 UNL     1      -8.084  -1.773  -2.789  1.00  0.00           H  
HETATM   77  H41 UNL     1      -7.061  -1.920  -1.317  1.00  0.00           H  
HETATM   78  H42 UNL     1      -9.283   1.611  -1.822  1.00  0.00           H  
HETATM   79  H43 UNL     1      -8.751   0.516  -3.206  1.00  0.00           H  
HETATM   80  H44 UNL     1     -10.309   0.260  -2.379  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5    5   40
CONECT    5    6   41
CONECT    6    7    7   42
CONECT    7    8    9
CONECT    8   43   44   45
CONECT    9   10   10   46
CONECT   10   11   47
CONECT   11   12   12   48
CONECT   12   13   14
CONECT   13   49   50   51
CONECT   14   15   15   52
CONECT   15   16   53
CONECT   16   17   17   54
CONECT   17   18   55
CONECT   18   19   20   20
CONECT   19   56   57   58
CONECT   20   21   59
CONECT   21   22   22   60
CONECT   22   23   61
CONECT   23   24   25   25
CONECT   24   62   63   64
CONECT   25   26   65
CONECT   26   27   27   66
CONECT   27   28   34
CONECT   28   29   30   30
CONECT   29   67   68   69
CONECT   30   31   70
CONECT   31   32   33   71
CONECT   32   72
CONECT   33   34   73   74
CONECT   34   35   36
CONECT   35   75   76   77
CONECT   36   78   79   80
END

HMDB0039015
     RDKit          3D
Tangeraxanthin
 80 80  0  0  0  0  0  0  0  0999 V2000
   14.1442    1.3254    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5902    0.3568    2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2519    0.0507    3.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2727   -0.2667    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5761    0.0377    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -0.5109    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781   -0.5250   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747    0.6085   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439   -0.5410   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424   -0.6558   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9899   -0.6830   -1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671   -0.7174   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -0.7167    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -0.9380   -2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -0.8590   -2.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.5073   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -0.4924   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.1251   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    0.2785    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -0.1425   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    0.2304    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.2175    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    0.5942    1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    1.0486    2.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281    0.5588    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7504    0.1428    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0470    0.1821   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9491    0.6991    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4694    1.8995    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1401    0.1961    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6128   -0.9119    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8274   -0.5958   -0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6385   -1.4457   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6382   -0.4115   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747   -1.2192   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2432    0.5628   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3655    0.8987    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4123    2.1837    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0236    1.8288    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8339   -0.9429    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    0.7437    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373   -1.2471    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1357   -0.0686   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3332    1.4236   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191    0.6913   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4571   -0.5051   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -0.7068    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2735   -0.6727   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    0.2679    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -1.5072    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -1.1304    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -1.2150   -3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -1.0864   -3.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -0.1976   -0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -0.7604   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -0.3864    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    1.3492    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    0.2293    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937   -0.4456   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    0.5235    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.0926   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887    1.7295    2.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701    0.1182    3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    1.5625    3.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6690    0.7876    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500   -0.2582   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360    2.4331    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5703    1.8452    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3283    2.6433    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8102    0.5846    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9169   -1.7256    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9227    0.3959   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1684   -1.9544   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0005   -2.2428   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8792   -0.5133   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0841   -1.7734   -2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0605   -1.9198   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2830    1.6112   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7510    0.5164   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3094    0.2600   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  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
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 31 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
3-Hydroxy-4,5'-retro-5'-apo-b-caroten-5'-one	HMDB

Chemical Formula

C₃₄H₄₄O₂

Average Molecular Weight

484.712

Monoisotopic Molecular Weight

484.334130652

IUPAC Name

(3E,5E,7E,9E,11Z,13E,15E,17E,19Z)-21-[(1Z)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-6,10,15,19-tetramethylhenicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

Traditional Name

(3E,5E,7E,9E,11Z,13E,15E,17E,19Z)-21-[(1Z)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-6,10,15,19-tetramethylhenicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3/b14-9-,15-10+,18-11+,19-12+,21-13+,26-16+,27-17+,28-20+,29-22-,33-23+

InChI Key

KQBKJSVYIBRYNQ-KKMFPEKASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039015)
Cell membrane (HMDB: HMDB0039015)

Cellular substructure

Extracellular (HMDB: HMDB0039015)
Membrane (HMDB: HMDB0039015)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039015)

Source

Endogenous

Endogenous (HMDB: HMDB0039015)

Plant

Plant (HMDB: HMDB0039015)

Animal

Animal (HMDB: HMDB0039015)

Exogenous

Food

Food (HMDB: HMDB0039015)

Fruit

Citrus

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

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039015)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039015)

Cellular process

Cell signaling (HMDB: HMDB0039015)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039015)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039015)

Nutrient

Nutrient (HMDB: HMDB0039015)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039015)

Emulsifier (HMDB: HMDB0039015)

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	0.0011 g/L	ALOGPS
logP	7.77	ALOGPS
logP	7.32	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	18.23	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	168.73 m³·mol⁻¹	ChemAxon
Polarizability	61.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	233.264	30932474
DeepCCS	[M-H]-	230.923	30932474
DeepCCS	[M-2H]-	264.165	30932474
DeepCCS	[M+Na]+	239.177	30932474
AllCCS	[M+H]+	233.0	32859911
AllCCS	[M+H-H2O]+	231.0	32859911
AllCCS	[M+NH4]+	234.9	32859911
AllCCS	[M+Na]+	235.5	32859911
AllCCS	[M-H]-	211.1	32859911
AllCCS	[M+Na-2H]-	213.8	32859911
AllCCS	[M+HCOO]-	217.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tangeraxanthin	CC(=O)\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	5952.8	Standard polar	33892256
Tangeraxanthin	CC(=O)\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	4107.2	Standard non polar	33892256
Tangeraxanthin	CC(=O)\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	4101.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tangeraxanthin,1TMS,isomer #1	CC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C\C(C)=C\C=C\C(C)=C/C=C1\C(C)=CC(O[Si](C)(C)C)CC1(C)C	4340.8	Semi standard non polar	33892256
Tangeraxanthin,1TMS,isomer #2	C=C(/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C\C(C)=C\C=C\C(C)=C/C=C1\C(C)=CC(O)CC1(C)C)O[Si](C)(C)C	4400.2	Semi standard non polar	33892256
Tangeraxanthin,2TMS,isomer #1	C=C(/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C\C(C)=C\C=C\C(C)=C/C=C1\C(C)=CC(O[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C	4354.5	Semi standard non polar	33892256
Tangeraxanthin,2TMS,isomer #1	C=C(/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C\C(C)=C\C=C\C(C)=C/C=C1\C(C)=CC(O[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C	4133.1	Standard non polar	33892256
Tangeraxanthin,1TBDMS,isomer #1	CC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C\C(C)=C\C=C\C(C)=C/C=C1\C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C	4533.1	Semi standard non polar	33892256
Tangeraxanthin,1TBDMS,isomer #2	C=C(/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C\C(C)=C\C=C\C(C)=C/C=C1\C(C)=CC(O)CC1(C)C)O[Si](C)(C)C(C)(C)C	4565.7	Semi standard non polar	33892256
Tangeraxanthin,2TBDMS,isomer #1	C=C(/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C\C(C)=C\C=C\C(C)=C/C=C1\C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C	4747.9	Semi standard non polar	33892256
Tangeraxanthin,2TBDMS,isomer #1	C=C(/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C\C(C)=C\C=C\C(C)=C/C=C1\C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C	4550.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tangeraxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1000900000-8069b499cc52525f546d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tangeraxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-0006-5100290000-c74c610e33b10175e45b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tangeraxanthin 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 - Tangeraxanthin 10V, Positive-QTOF	splash10-014r-0011900000-b24434e9f07c3ea1ec42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeraxanthin 20V, Positive-QTOF	splash10-014j-0796600000-95124cc4f11937ea929f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeraxanthin 40V, Positive-QTOF	splash10-0kga-4968000000-2e92299347d11b673db8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeraxanthin 10V, Negative-QTOF	splash10-001i-0000900000-0ce0743a78b27f7a79b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeraxanthin 20V, Negative-QTOF	splash10-00lr-0000900000-d71ff3ed69eec6fb799c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeraxanthin 40V, Negative-QTOF	splash10-014i-1131900000-4417d58caa3db58274a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeraxanthin 10V, Positive-QTOF	splash10-00kr-0263900000-906ac218ee8594c76530	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeraxanthin 20V, Positive-QTOF	splash10-00os-2287900000-ec5ab1537c42113491d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeraxanthin 40V, Positive-QTOF	splash10-004i-1955400000-f16bdaae8b74b3a81bf3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeraxanthin 10V, Negative-QTOF	splash10-001i-0300900000-76a47e44404f1abe3327	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeraxanthin 20V, Negative-QTOF	splash10-0aor-6621900000-9ca47bfaae3033ee0abd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tangeraxanthin 40V, Negative-QTOF	splash10-0a4i-5904400000-df160ffa763dbaa977b2	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018510

KNApSAcK ID

Not Available

Chemspider ID

35014716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752512

PDB ID

Not Available

ChEBI ID

Not Available

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 Tangeraxanthin (HMDB0039015)

MOL for HMDB0039015 (Tangeraxanthin)

3D MOL for HMDB0039015 (Tangeraxanthin)

3D SDF for HMDB0039015 (Tangeraxanthin)

3D-SDF for HMDB0039015 (Tangeraxanthin)

PDB for HMDB0039015 (Tangeraxanthin)

3D PDB for HMDB0039015 (Tangeraxanthin)

SMILES for HMDB0039015 (Tangeraxanthin)

INCHI for HMDB0039015 (Tangeraxanthin)

Structure for HMDB0039015 (Tangeraxanthin)

3D Structure for HMDB0039015 (Tangeraxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra