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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:39:03 UTC

Update Date

2022-03-07 02:54:35 UTC

HMDB ID

HMDB0035640

Secondary Accession Numbers

HMDB35640

Metabolite Identification

Common Name

Sintaxanthin

Description

Sintaxanthin 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 Sintaxanthin.

Structure

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


  Mrv0541 05061308372D          

 32 32  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    8.5737   -1.6500    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    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
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 22 21  2  0  0  0  0
 23 13  1  0  0  0  0
 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  2  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 30 28  2  0  0  0  0
 31  7  1  0  0  0  0
 31  8  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  2  0  0  0  0
M  END

HMDB0035640
     RDKit          3D
Sintaxanthin
 74 74  0  0  0  0  0  0  0  0999 V2000
   11.8473    0.9584    2.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4355    1.1224    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572    2.1968    2.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6586    0.0876    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3529   -1.2088    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    0.2388    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849   -0.7207    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3113   -0.6388    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -1.7823   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   -2.9214   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -1.7530   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -2.7376   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -2.6901   -1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -1.6214   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -1.4680   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -2.5130   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -0.4265   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    0.4182    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.5364    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    1.4978    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    2.9691    1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    1.4586    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.6506   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707    0.7795   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466   -0.0938   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -1.0056   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1891   -0.1411   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9056    1.1793   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0291    2.2211   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1461    1.5971    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0304    0.7119    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    2.7742    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089   -0.1199    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120    1.2993    3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    1.5028    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333   -1.0187    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7403   -2.0207    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7967   -1.4951    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724    1.2280    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -1.6267    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    0.2292    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676   -2.7392   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -3.8130   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -3.2191   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443   -0.8442   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -3.6005   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -3.4878   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -0.8632   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -3.4859   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -2.3783   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.5508   -2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -0.6237   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.7430    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    2.1506    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    2.7439    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    3.5907    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594    2.6048    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    2.1351    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -0.0202   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4626   -1.8186   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -0.5233   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -1.5849   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7158   -0.9094   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3371   -0.4856   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3016    1.5249   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8171    1.0796   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070    2.5288   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5345    3.1079   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8242   -0.3511    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096    0.9385    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0644    1.0318    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2692    3.5839    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850    2.4849    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8732    3.2186    1.3044 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  END


  Mrv0541 05061308372D          

 32 32  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    8.5737   -1.6500    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    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
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 22 21  2  0  0  0  0
 23 13  1  0  0  0  0
 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  2  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 30 28  2  0  0  0  0
 31  7  1  0  0  0  0
 31  8  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035640

> <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\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O/c1-24(14-9-10-15-25(2)18-12-19-27(4)29(6)32)16-11-17-26(3)21-22-30-28(5)20-13-23-31(30,7)8/h9-12,14-19,21-22H,13,20,23H2,1-8H3/b10-9-,16-11+,18-12+,22-21+,24-14+,25-15+,26-17-,27-19+

> <INCHI_KEY>
SLQHGWZKKZPZEK-ZQFWBWLTSA-N

> <FORMULA>
C31H42O

> <MOLECULAR_WEIGHT>
430.6646

> <EXACT_MASS>
430.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.632420886344796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9Z,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-2-one

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
8.091767688000001

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.601422294610337

> <JCHEM_PKA_STRONGEST_BASIC>
-4.533725205426417

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
151.2554

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9Z,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035640
     RDKit          3D
Sintaxanthin
 74 74  0  0  0  0  0  0  0  0999 V2000
   11.8473    0.9584    2.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4355    1.1224    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572    2.1968    2.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6586    0.0876    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3529   -1.2088    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    0.2388    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849   -0.7207    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3113   -0.6388    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -1.7823   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   -2.9214   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -1.7530   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -2.7376   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -2.6901   -1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -1.6214   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -1.4680   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -2.5130   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -0.4265   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    0.4182    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.5364    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    1.4978    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    2.9691    1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    1.4586    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.6506   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707    0.7795   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466   -0.0938   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -1.0056   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1891   -0.1411   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9056    1.1793   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0291    2.2211   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1461    1.5971    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0304    0.7119    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    2.7742    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089   -0.1199    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120    1.2993    3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    1.5028    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333   -1.0187    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7403   -2.0207    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7967   -1.4951    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724    1.2280    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -1.6267    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    0.2292    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676   -2.7392   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -3.8130   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -3.2191   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443   -0.8442   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -3.6005   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -3.4878   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -0.8632   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -3.4859   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -2.3783   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.5508   -2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -0.6237   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.7430    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    2.1506    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    2.7439    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    3.5907    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594    2.6048    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    2.1351    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -0.0202   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4626   -1.8186   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -0.5233   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -1.5849   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7158   -0.9094   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3371   -0.4856   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3016    1.5249   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8171    1.0796   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070    2.5288   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5345    3.1079   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8242   -0.3511    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096    0.9385    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0644    1.0318    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2692    3.5839    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850    2.4849    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8732    3.2186    1.3044 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.005  -0.770   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   31                                                            
CONECT    8   31                                                            
CONECT    9   10   14                                                       
CONECT   10    9   15                                                       
CONECT   11   16   17                                                       
CONECT   12   18   19                                                       
CONECT   13   20   23                                                       
CONECT   14    9   24                                                       
CONECT   15   10   25                                                       
CONECT   16   11   24                                                       
CONECT   17   11   26                                                       
CONECT   18   12   25                                                       
CONECT   19   12   27                                                       
CONECT   20   13   28                                                       
CONECT   21   22   26                                                       
CONECT   22   21   30                                                       
CONECT   23   13   31                                                       
CONECT   24    1   14   16                                                  
CONECT   25    2   15   18                                                  
CONECT   26    3   17   21                                                  
CONECT   27    4   19   29                                                  
CONECT   28    5   20   30                                                  
CONECT   29    6   27   32                                                  
CONECT   30   22   28   31                                                  
CONECT   31    7    8   23   30                                             
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0035640
HETATM    1  C1  UNL     1      11.847   0.958   2.579  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.435   1.122   2.159  1.00  0.00           C  
HETATM    3  O1  UNL     1       9.857   2.197   2.387  1.00  0.00           O  
HETATM    4  C3  UNL     1       9.659   0.088   1.486  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.353  -1.209   1.253  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.419   0.239   1.147  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.585  -0.721   0.490  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.311  -0.639   0.207  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.611  -1.782  -0.514  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.430  -2.921  -0.929  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.334  -1.753  -0.746  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.563  -2.738  -1.425  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.227  -2.690  -1.571  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.484  -1.621  -1.013  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.131  -1.468  -1.140  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.521  -2.513  -1.935  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.430  -0.426  -0.376  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.895   0.418   0.241  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.500   1.536   1.061  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.730   1.498   0.794  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.963   2.969   1.987  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.015   1.459   0.517  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.733   0.651  -0.344  1.00  0.00           C  
HETATM   24  C23 UNL     1      -6.171   0.779  -0.475  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.747  -0.094  -1.382  1.00  0.00           C  
HETATM   26  C25 UNL     1      -5.811  -1.006  -2.073  1.00  0.00           C  
HETATM   27  C26 UNL     1      -8.189  -0.141  -1.615  1.00  0.00           C  
HETATM   28  C27 UNL     1      -8.906   1.179  -1.526  1.00  0.00           C  
HETATM   29  C28 UNL     1      -8.029   2.221  -0.923  1.00  0.00           C  
HETATM   30  C29 UNL     1      -7.146   1.597   0.204  1.00  0.00           C  
HETATM   31  C30 UNL     1      -8.030   0.712   1.105  1.00  0.00           C  
HETATM   32  C31 UNL     1      -6.817   2.774   1.051  1.00  0.00           C  
HETATM   33  H1  UNL     1      12.109  -0.120   2.604  1.00  0.00           H  
HETATM   34  H2  UNL     1      12.012   1.299   3.629  1.00  0.00           H  
HETATM   35  H3  UNL     1      12.513   1.503   1.859  1.00  0.00           H  
HETATM   36  H4  UNL     1      11.233  -1.019   0.593  1.00  0.00           H  
HETATM   37  H5  UNL     1       9.740  -2.021   0.897  1.00  0.00           H  
HETATM   38  H6  UNL     1      10.797  -1.495   2.249  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.972   1.228   1.368  1.00  0.00           H  
HETATM   40  H8  UNL     1       8.082  -1.627   0.148  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.762   0.229   0.459  1.00  0.00           H  
HETATM   42  H10 UNL     1       7.068  -2.739  -1.786  1.00  0.00           H  
HETATM   43  H11 UNL     1       5.753  -3.813  -1.071  1.00  0.00           H  
HETATM   44  H12 UNL     1       7.048  -3.219  -0.020  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.844  -0.844  -0.348  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.029  -3.601  -1.880  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.758  -3.488  -2.109  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.971  -0.863  -0.436  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.327  -3.486  -1.455  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.628  -2.378  -2.055  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.028  -2.551  -2.954  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.724  -0.624  -0.929  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.315   0.743   0.804  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.873   2.151   1.664  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.010   2.744   2.143  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.647   3.591   1.189  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.359   2.605   2.735  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.737   2.135   0.963  1.00  0.00           H  
HETATM   59  H27 UNL     1      -4.088  -0.020  -0.861  1.00  0.00           H  
HETATM   60  H28 UNL     1      -6.463  -1.819  -2.525  1.00  0.00           H  
HETATM   61  H29 UNL     1      -5.219  -0.523  -2.881  1.00  0.00           H  
HETATM   62  H30 UNL     1      -5.177  -1.585  -1.357  1.00  0.00           H  
HETATM   63  H31 UNL     1      -8.716  -0.909  -1.026  1.00  0.00           H  
HETATM   64  H32 UNL     1      -8.337  -0.486  -2.689  1.00  0.00           H  
HETATM   65  H33 UNL     1      -9.302   1.525  -2.512  1.00  0.00           H  
HETATM   66  H34 UNL     1      -9.817   1.080  -0.896  1.00  0.00           H  
HETATM   67  H35 UNL     1      -7.307   2.529  -1.699  1.00  0.00           H  
HETATM   68  H36 UNL     1      -8.535   3.108  -0.535  1.00  0.00           H  
HETATM   69  H37 UNL     1      -7.824  -0.351   1.003  1.00  0.00           H  
HETATM   70  H38 UNL     1      -7.810   0.938   2.198  1.00  0.00           H  
HETATM   71  H39 UNL     1      -9.064   1.032   0.930  1.00  0.00           H  
HETATM   72  H40 UNL     1      -6.269   3.584   0.547  1.00  0.00           H  
HETATM   73  H41 UNL     1      -6.485   2.485   2.056  1.00  0.00           H  
HETATM   74  H42 UNL     1      -7.873   3.219   1.304  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    4
CONECT    4    5    6    6
CONECT    5   36   37   38
CONECT    6    7   39
CONECT    7    8    8   40
CONECT    8    9   41
CONECT    9   10   11   11
CONECT   10   42   43   44
CONECT   11   12   45
CONECT   12   13   13   46
CONECT   13   14   47
CONECT   14   15   15   48
CONECT   15   16   17
CONECT   16   49   50   51
CONECT   17   18   18   52
CONECT   18   19   53
CONECT   19   20   20   54
CONECT   20   21   22
CONECT   21   55   56   57
CONECT   22   23   23   58
CONECT   23   24   59
CONECT   24   25   25   30
CONECT   25   26   27
CONECT   26   60   61   62
CONECT   27   28   63   64
CONECT   28   29   65   66
CONECT   29   30   67   68
CONECT   30   31   32
CONECT   31   69   70   71
CONECT   32   72   73   74
END

HMDB0035640
     RDKit          3D
Sintaxanthin
 74 74  0  0  0  0  0  0  0  0999 V2000
   11.8473    0.9584    2.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4355    1.1224    2.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8572    2.1968    2.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6586    0.0876    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3529   -1.2088    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    0.2388    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849   -0.7207    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3113   -0.6388    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -1.7823   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   -2.9214   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -1.7530   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -2.7376   -1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -2.6901   -1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -1.6214   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -1.4680   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -2.5130   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -0.4265   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    0.4182    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    1.5364    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    1.4978    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    2.9691    1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    1.4586    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.6506   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1707    0.7795   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466   -0.0938   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -1.0056   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1891   -0.1411   -1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9056    1.1793   -1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0291    2.2211   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1461    1.5971    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0304    0.7119    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    2.7742    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089   -0.1199    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120    1.2993    3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    1.5028    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2333   -1.0187    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7403   -2.0207    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7967   -1.4951    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724    1.2280    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -1.6267    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    0.2292    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676   -2.7392   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -3.8130   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -3.2191   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443   -0.8442   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -3.6005   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -3.4878   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -0.8632   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -3.4859   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -2.3783   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.5508   -2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -0.6237   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.7430    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    2.1506    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    2.7439    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    3.5907    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594    2.6048    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    2.1351    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -0.0202   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4626   -1.8186   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -0.5233   -2.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -1.5849   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7158   -0.9094   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3371   -0.4856   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3016    1.5249   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8171    1.0796   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070    2.5288   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5345    3.1079   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8242   -0.3511    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096    0.9385    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0644    1.0318    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2692    3.5839    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850    2.4849    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8732    3.2186    1.3044 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7',8'-dihydro-7'-apo-b-Caroten-8'-one	HMDB
7',8'-dihydro-7'-apo-beta-Caroten-8'-one	HMDB
7'-apo-b-Caroten-8'-one	HMDB

Chemical Formula

C₃₁H₄₂O

Average Molecular Weight

430.6646

Monoisotopic Molecular Weight

430.323565966

IUPAC Name

(3E,5E,7E,9Z,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-2-one

Traditional Name

(3E,5E,7E,9Z,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-2-one

CAS Registry Number

4586-97-4

SMILES

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

InChI Identifier

InChI=1S/C31H42O/c1-24(14-9-10-15-25(2)18-12-19-27(4)29(6)32)16-11-17-26(3)21-22-30-28(5)20-13-23-31(30,7)8/h9-12,14-19,21-22H,13,20,23H2,1-8H3/b10-9-,16-11+,18-12+,22-21+,24-14+,25-15+,26-17-,27-19+

InChI Key

SLQHGWZKKZPZEK-ZQFWBWLTSA-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-branched alpha,beta-unsaturated-ketone
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035640)
Cell membrane (HMDB: HMDB0035640)

Cellular substructure

Extracellular (HMDB: HMDB0035640)
Membrane (HMDB: HMDB0035640)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035640)

Source

Endogenous

Endogenous (HMDB: HMDB0035640)

Plant

Plant (HMDB: HMDB0035640)

Animal

Animal (HMDB: HMDB0035640)

Exogenous

Food

Food (HMDB: HMDB0035640)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)
Citrus (FooDB: FOOD00859)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035640)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035640)

Cellular process

Cell signaling (HMDB: HMDB0035640)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035640)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035640)

Nutrient

Nutrient (HMDB: HMDB0035640)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035640)

Emulsifier (HMDB: HMDB0035640)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	144 - 145 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00071 g/L	ALOGPS
logP	8.11	ALOGPS
logP	8.09	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	151.26 m³·mol⁻¹	ChemAxon
Polarizability	55.63 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]+	225.828	30932474
DeepCCS	[M-H]-	223.433	30932474
DeepCCS	[M-2H]-	256.317	30932474
DeepCCS	[M+Na]+	231.741	30932474
AllCCS	[M+H]+	217.7	32859911
AllCCS	[M+H-H2O]+	215.4	32859911
AllCCS	[M+NH4]+	219.8	32859911
AllCCS	[M+Na]+	220.4	32859911
AllCCS	[M-H]-	206.2	32859911
AllCCS	[M+Na-2H]-	208.3	32859911
AllCCS	[M+HCOO]-	210.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sintaxanthin	CC(=O)C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C	4400.9	Standard polar	33892256
Sintaxanthin	CC(=O)C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C	3692.7	Standard non polar	33892256
Sintaxanthin	CC(=O)C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C	3644.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sintaxanthin,1TMS,isomer #1	C=C(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	3773.7	Semi standard non polar	33892256
Sintaxanthin,1TMS,isomer #1	C=C(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	3646.6	Standard non polar	33892256
Sintaxanthin,1TBDMS,isomer #1	C=C(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	3959.6	Semi standard non polar	33892256
Sintaxanthin,1TBDMS,isomer #1	C=C(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	3873.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sintaxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-4213900000-a9d1508ad422412c5f6c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sintaxanthin 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 - Sintaxanthin 10V, Positive-QTOF	splash10-001r-1454900000-9702bee7ddf767763502	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sintaxanthin 20V, Positive-QTOF	splash10-001c-0595100000-253b559acdefbf168018	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sintaxanthin 40V, Positive-QTOF	splash10-0gb9-5964100000-ac842607a1995716c37f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sintaxanthin 10V, Negative-QTOF	splash10-004i-0000900000-bce25ecf638d8319f537	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sintaxanthin 20V, Negative-QTOF	splash10-004r-1006900000-32bf052517b73e9ab899	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sintaxanthin 40V, Negative-QTOF	splash10-01w0-3539400000-905a61e68b4a35cb38c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sintaxanthin 10V, Positive-QTOF	splash10-003i-1239200000-1bfaed6ab4c9ace3b447	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sintaxanthin 20V, Positive-QTOF	splash10-0036-4729000000-aff0c1ffb771e49fea93	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sintaxanthin 40V, Positive-QTOF	splash10-0541-3940000000-7e593fdc2ec8da3b75f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sintaxanthin 10V, Negative-QTOF	splash10-004i-0001900000-ef02f99053d02badde1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sintaxanthin 20V, Negative-QTOF	splash10-002r-3419500000-a5d9c69cf5cca51f88e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sintaxanthin 40V, Negative-QTOF	splash10-014l-4219000000-5fbcf5480c254b8f5fa1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014350

KNApSAcK ID

C00023107

Chemspider ID

30777142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751825

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 Sintaxanthin (HMDB0035640)

MOL for HMDB0035640 (Sintaxanthin)

3D MOL for HMDB0035640 (Sintaxanthin)

3D SDF for HMDB0035640 (Sintaxanthin)

3D-SDF for HMDB0035640 (Sintaxanthin)

PDB for HMDB0035640 (Sintaxanthin)

3D PDB for HMDB0035640 (Sintaxanthin)

SMILES for HMDB0035640 (Sintaxanthin)

INCHI for HMDB0035640 (Sintaxanthin)

Structure for HMDB0035640 (Sintaxanthin)

3D Structure for HMDB0035640 (Sintaxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra