Hmdb loader

Showing metabocard for 7,8-Dehydroastaxanthianthin (HMDB0036872)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:03:12 UTC
Update Date2022-03-07 02:55:06 UTC
HMDB IDHMDB0036872
Secondary Accession Numbers
  • HMDB36872
Metabolite Identification
Common Name7,8-Dehydroastaxanthianthin
Description7,8-Dehydroastaxanthianthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 7,8-Dehydroastaxanthianthin.
Structure
Data?1563862941
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036872 (7,8-Dehydroastaxanthianthin)


  Mrv0541 05061309232D          

 44 45  0  0  0  0            999 V2000
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    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
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3302    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    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
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    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
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    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
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  3  0  0  0  0
 27  1  1  0  0  0  0
 27 15  2  0  0  0  0
 27 17  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  2  0  0  0  0
 28 18  1  0  0  0  0
 29  3  1  0  0  0  0
 29 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30  4  1  0  0  0  0
 30 20  2  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
 32  6  1  0  0  0  0
 33 23  1  0  0  0  0
 33 31  2  0  0  0  0
 34 24  1  0  0  0  0
 34 32  2  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 31  1  0  0  0  0
 37 35  1  0  0  0  0
 38 32  1  0  0  0  0
 38 36  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 25  1  0  0  0  0
 39 33  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 26  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 37  2  0  0  0  0
 44 38  2  0  0  0  0
M  END
Download

3D MOL for HMDB0036872 (7,8-Dehydroastaxanthianthin)

HMDB0036872
     RDKit          3D
7,8-Dehydroastaxanthianthin
 94 95  0  0  0  0  0  0  0  0999 V2000
   11.4173    1.7305    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7835    0.7773    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4622    0.6443    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907    1.4178    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724    2.0674    2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    2.8026    3.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917    3.5900    4.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    2.8621    3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    2.1228    2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    2.0400    2.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    1.2563    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    0.7306    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    1.0868    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    0.2256    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    0.0131   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -1.0272   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -0.9841   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -1.9003   -2.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -0.6026   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064   -0.7694   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -0.4614   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867   -0.7171   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498   -1.2978   -2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029   -0.5272   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970   -0.7443   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7982   -0.6635   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6411   -0.9105   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1214   -1.2666   -3.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0602   -0.6999   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8699   -1.0643   -2.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4942   -0.0201   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8613   -0.2077   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7226   -0.5831    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2330   -0.4878    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6529   -1.7430    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6889    0.7246    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491   -0.2545   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934    0.5378   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0002   -1.3370    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977   -0.9358   -1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9699   -1.2755   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380   -2.2041   -0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6046   -0.0165   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7161    0.3571   -1.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4415    2.7554    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953    1.8170    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    1.4034    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    2.9222    4.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958    4.1977    4.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8994    4.2837    3.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    3.4374    4.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    1.5506    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.5692    3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.5832   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -0.1170    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761    1.5816    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    1.5340    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -0.2305   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    0.3018    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.0562   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -2.6454   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -1.2175   -3.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -2.3759   -3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.1478    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.2089   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -0.0379    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124   -0.6397   -3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7415   -1.6441   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -2.2444   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3728   -0.1622    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1949   -1.0715   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9734   -1.4071   -3.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5620   -2.2029   -3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4890   -0.4414   -3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2488    1.0683   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2772   -0.2931   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0370   -0.0726    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9936   -1.6817    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1153   -2.6413    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5824   -1.7693    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0201   -1.6263    2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960    1.3474    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0387    0.4383    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5775    1.3047    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276    0.1170   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    1.5623   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108    0.4514   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -2.3294   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084   -1.3140   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2326   -1.1932    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   -0.2441   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911   -1.8787   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5989   -1.6633   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3622   -1.9548    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
  3 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43  2  1  0
 34 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
M  END
Download

3D SDF for HMDB0036872 (7,8-Dehydroastaxanthianthin)


  Mrv0541 05061309232D          

 44 45  0  0  0  0            999 V2000
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    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
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3908    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3302    2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    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
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    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
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    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
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  3  0  0  0  0
 27  1  1  0  0  0  0
 27 15  2  0  0  0  0
 27 17  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  2  0  0  0  0
 28 18  1  0  0  0  0
 29  3  1  0  0  0  0
 29 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30  4  1  0  0  0  0
 30 20  2  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
 32  6  1  0  0  0  0
 33 23  1  0  0  0  0
 33 31  2  0  0  0  0
 34 24  1  0  0  0  0
 34 32  2  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 31  1  0  0  0  0
 37 35  1  0  0  0  0
 38 32  1  0  0  0  0
 38 36  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 25  1  0  0  0  0
 39 33  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 26  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 37  2  0  0  0  0
 44 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036872

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15-,28-16+,29-19+,30-20-

> <INCHI_KEY>
BZQRJBLJDFPOBX-FOERLQQGSA-N

> <FORMULA>
C40H50O4

> <MOLECULAR_WEIGHT>
594.8226

> <EXACT_MASS>
594.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.57777915325586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15Z)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
7.9940108573333335

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.670365085078473

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.06827838008148

> <JCHEM_PKA_STRONGEST_BASIC>
-3.510568819413165

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
194.22740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15Z)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036872 (7,8-Dehydroastaxanthianthin)

HMDB0036872
     RDKit          3D
7,8-Dehydroastaxanthianthin
 94 95  0  0  0  0  0  0  0  0999 V2000
   11.4173    1.7305    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7835    0.7773    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4622    0.6443    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6907    1.4178    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724    2.0674    2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    2.8026    3.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917    3.5900    4.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    2.8621    3.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    2.1228    2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    2.0400    2.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    1.2563    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    0.7306    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    1.0868    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    0.2256    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    0.0131   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -1.0272   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -0.9841   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -1.9003   -2.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -0.6026   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064   -0.7694   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -0.4614   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867   -0.7171   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498   -1.2978   -2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029   -0.5272   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970   -0.7443   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7982   -0.6635   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6411   -0.9105   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1214   -1.2666   -3.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0602   -0.6999   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8699   -1.0643   -2.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4942   -0.0201   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8613   -0.2077   -0.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7226   -0.5831    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2330   -0.4878    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6529   -1.7430    1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6889    0.7246    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491   -0.2545   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934    0.5378   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0002   -1.3370    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977   -0.9358   -1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9699   -1.2755   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380   -2.2041   -0.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6046   -0.0165   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7161    0.3571   -1.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4415    2.7554    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953    1.8170    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    1.4034    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    2.9222    4.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958    4.1977    4.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8994    4.2837    3.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    3.4374    4.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    1.5506    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.5692    3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.5832   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -0.1170    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761    1.5816    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    1.5340    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -0.2305   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    0.3018    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.0562   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -2.6454   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -1.2175   -3.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -2.3759   -3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.1478    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.2089   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -0.0379    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124   -0.6397   -3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7415   -1.6441   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -2.2444   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3728   -0.1622    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1949   -1.0715   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9734   -1.4071   -3.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5620   -2.2029   -3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4890   -0.4414   -3.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2488    1.0683   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2772   -0.2931   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0370   -0.0726    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9936   -1.6817    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1153   -2.6413    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5824   -1.7693    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0201   -1.6263    2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960    1.3474    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0387    0.4383    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5775    1.3047    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276    0.1170   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    1.5623   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108    0.4514   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -2.3294   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084   -1.3140   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2326   -1.1932    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   -0.2441   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911   -1.8787   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5989   -1.6633   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3622   -1.9548    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
  3 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43  2  1  0
 34 26  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
M  END
Download

PDB for HMDB0036872 (7,8-Dehydroastaxanthianthin)

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      20.005  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.680  13.500   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.659  13.500   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.996   4.980   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.016   4.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339  12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005  14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.671  14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      26.674   9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.669   7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      24.006  10.780   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   19                                                       
CONECT   14   18   20                                                       
CONECT   15   11   27                                                       
CONECT   16   12   28                                                       
CONECT   17   13   27                                                       
CONECT   18   14   28                                                       
CONECT   19   13   29                                                       
CONECT   20   14   30                                                       
CONECT   21   23   29                                                       
CONECT   22   24   30                                                       
CONECT   23   21   33                                                       
CONECT   24   22   34                                                       
CONECT   25   35   39                                                       
CONECT   26   36   40                                                       
CONECT   27    1   15   17                                                  
CONECT   28    2   16   18                                                  
CONECT   29    3   19   21                                                  
CONECT   30    4   20   22                                                  
CONECT   31    5   33   37                                                  
CONECT   32    6   34   38                                                  
CONECT   33   23   31   39                                                  
CONECT   34   24   32   40                                                  
CONECT   35   25   37   41                                                  
CONECT   36   26   38   42                                                  
CONECT   37   31   35   43                                                  
CONECT   38   32   36   44                                                  
CONECT   39    7    8   25   33                                             
CONECT   40    9   10   26   34                                             
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   38                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END
Download

3D PDB for HMDB0036872 (7,8-Dehydroastaxanthianthin)

COMPND    HMDB0036872
HETATM    1  C1  UNL     1      11.417   1.731   1.216  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.784   0.777   0.275  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.462   0.644   0.325  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.691   1.418   1.293  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.072   2.067   2.146  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.418   2.803   3.170  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.292   3.590   4.155  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.128   2.862   3.326  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.308   2.123   2.371  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.991   2.040   2.340  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.327   1.256   1.311  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.219   0.731   0.230  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.041   1.087   1.227  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.520   0.226   0.092  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.280   0.013  -0.096  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.036  -1.027  -1.514  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.249  -0.984  -1.409  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.704  -1.900  -2.678  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.347  -0.603  -0.649  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.606  -0.769  -1.045  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.842  -0.461  -0.403  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.987  -0.717  -1.058  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.850  -1.298  -2.408  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.303  -0.527  -0.449  1.00  0.00           C  
HETATM   25  C25 UNL     1      -8.397  -0.744  -1.097  1.00  0.00           C  
HETATM   26  C26 UNL     1      -9.798  -0.664  -0.782  1.00  0.00           C  
HETATM   27  C27 UNL     1     -10.641  -0.910  -1.799  1.00  0.00           C  
HETATM   28  C28 UNL     1     -10.121  -1.267  -3.174  1.00  0.00           C  
HETATM   29  C29 UNL     1     -12.060  -0.700  -1.595  1.00  0.00           C  
HETATM   30  O1  UNL     1     -12.870  -1.064  -2.451  1.00  0.00           O  
HETATM   31  C30 UNL     1     -12.494  -0.020  -0.315  1.00  0.00           C  
HETATM   32  O2  UNL     1     -13.861  -0.208  -0.222  1.00  0.00           O  
HETATM   33  C31 UNL     1     -11.723  -0.583   0.804  1.00  0.00           C  
HETATM   34  C32 UNL     1     -10.233  -0.488   0.591  1.00  0.00           C  
HETATM   35  C33 UNL     1      -9.653  -1.743   1.353  1.00  0.00           C  
HETATM   36  C34 UNL     1      -9.689   0.725   1.315  1.00  0.00           C  
HETATM   37  C35 UNL     1       8.749  -0.254  -0.579  1.00  0.00           C  
HETATM   38  C36 UNL     1       7.693   0.538  -1.382  1.00  0.00           C  
HETATM   39  C37 UNL     1       8.000  -1.337   0.164  1.00  0.00           C  
HETATM   40  C38 UNL     1       9.598  -0.936  -1.607  1.00  0.00           C  
HETATM   41  C39 UNL     1      10.970  -1.275  -1.108  1.00  0.00           C  
HETATM   42  O3  UNL     1      10.838  -2.204  -0.092  1.00  0.00           O  
HETATM   43  C40 UNL     1      11.605  -0.017  -0.663  1.00  0.00           C  
HETATM   44  O4  UNL     1      12.716   0.357  -1.023  1.00  0.00           O  
HETATM   45  H1  UNL     1      11.442   2.755   0.785  1.00  0.00           H  
HETATM   46  H2  UNL     1      10.795   1.817   2.142  1.00  0.00           H  
HETATM   47  H3  UNL     1      12.438   1.403   1.469  1.00  0.00           H  
HETATM   48  H4  UNL     1       8.935   2.922   4.719  1.00  0.00           H  
HETATM   49  H5  UNL     1       7.596   4.198   4.747  1.00  0.00           H  
HETATM   50  H6  UNL     1       8.899   4.284   3.493  1.00  0.00           H  
HETATM   51  H7  UNL     1       5.683   3.437   4.123  1.00  0.00           H  
HETATM   52  H8  UNL     1       5.853   1.551   1.635  1.00  0.00           H  
HETATM   53  H9  UNL     1       3.439   2.569   3.108  1.00  0.00           H  
HETATM   54  H10 UNL     1       3.722   0.583  -0.748  1.00  0.00           H  
HETATM   55  H11 UNL     1       4.784  -0.117   0.619  1.00  0.00           H  
HETATM   56  H12 UNL     1       4.976   1.582   0.026  1.00  0.00           H  
HETATM   57  H13 UNL     1       1.376   1.534   1.935  1.00  0.00           H  
HETATM   58  H14 UNL     1       2.266  -0.230  -0.536  1.00  0.00           H  
HETATM   59  H15 UNL     1      -0.493   0.302   0.354  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.966  -1.056  -1.588  1.00  0.00           H  
HETATM   61  H17 UNL     1      -2.380  -2.645  -2.267  1.00  0.00           H  
HETATM   62  H18 UNL     1      -2.226  -1.217  -3.348  1.00  0.00           H  
HETATM   63  H19 UNL     1      -0.834  -2.376  -3.083  1.00  0.00           H  
HETATM   64  H20 UNL     1      -2.281  -0.148   0.347  1.00  0.00           H  
HETATM   65  H21 UNL     1      -3.667  -1.209  -2.048  1.00  0.00           H  
HETATM   66  H22 UNL     1      -4.954  -0.038   0.585  1.00  0.00           H  
HETATM   67  H23 UNL     1      -5.212  -0.640  -3.049  1.00  0.00           H  
HETATM   68  H24 UNL     1      -6.741  -1.644  -2.916  1.00  0.00           H  
HETATM   69  H25 UNL     1      -5.226  -2.244  -2.273  1.00  0.00           H  
HETATM   70  H26 UNL     1      -7.373  -0.162   0.551  1.00  0.00           H  
HETATM   71  H27 UNL     1      -8.195  -1.071  -2.155  1.00  0.00           H  
HETATM   72  H28 UNL     1     -10.973  -1.407  -3.843  1.00  0.00           H  
HETATM   73  H29 UNL     1      -9.562  -2.203  -3.112  1.00  0.00           H  
HETATM   74  H30 UNL     1      -9.489  -0.441  -3.583  1.00  0.00           H  
HETATM   75  H31 UNL     1     -12.249   1.068  -0.514  1.00  0.00           H  
HETATM   76  H32 UNL     1     -14.277  -0.293  -1.141  1.00  0.00           H  
HETATM   77  H33 UNL     1     -12.037  -0.073   1.746  1.00  0.00           H  
HETATM   78  H34 UNL     1     -11.994  -1.682   0.880  1.00  0.00           H  
HETATM   79  H35 UNL     1     -10.115  -2.641   0.857  1.00  0.00           H  
HETATM   80  H36 UNL     1      -8.582  -1.769   1.330  1.00  0.00           H  
HETATM   81  H37 UNL     1     -10.020  -1.626   2.380  1.00  0.00           H  
HETATM   82  H38 UNL     1      -9.096   1.347   0.616  1.00  0.00           H  
HETATM   83  H39 UNL     1      -9.039   0.438   2.140  1.00  0.00           H  
HETATM   84  H40 UNL     1     -10.577   1.305   1.678  1.00  0.00           H  
HETATM   85  H41 UNL     1       7.628   0.117  -2.439  1.00  0.00           H  
HETATM   86  H42 UNL     1       8.028   1.562  -1.465  1.00  0.00           H  
HETATM   87  H43 UNL     1       6.711   0.451  -0.893  1.00  0.00           H  
HETATM   88  H44 UNL     1       8.442  -2.329  -0.101  1.00  0.00           H  
HETATM   89  H45 UNL     1       6.908  -1.314  -0.033  1.00  0.00           H  
HETATM   90  H46 UNL     1       8.233  -1.193   1.261  1.00  0.00           H  
HETATM   91  H47 UNL     1       9.695  -0.244  -2.487  1.00  0.00           H  
HETATM   92  H48 UNL     1       9.091  -1.879  -1.913  1.00  0.00           H  
HETATM   93  H49 UNL     1      11.599  -1.663  -1.972  1.00  0.00           H  
HETATM   94  H50 UNL     1      11.362  -1.955   0.700  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   43
CONECT    3    4   37
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   13   13
CONECT   12   54   55   56
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   20   64
CONECT   20   21   65
CONECT   21   22   22   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   25   70
CONECT   25   26   71
CONECT   26   27   27   34
CONECT   27   28   29
CONECT   28   72   73   74
CONECT   29   30   30   31
CONECT   31   32   33   75
CONECT   32   76
CONECT   33   34   77   78
CONECT   34   35   36
CONECT   35   79   80   81
CONECT   36   82   83   84
CONECT   37   38   39   40
CONECT   38   85   86   87
CONECT   39   88   89   90
CONECT   40   41   91   92
CONECT   41   42   43   93
CONECT   42   94
CONECT   43   44   44
END
Download

SMILES for HMDB0036872 (7,8-Dehydroastaxanthianthin)

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)C#CC1=C(C)C(=O)C(O)CC1(C)C
Download

INCHI for HMDB0036872 (7,8-Dehydroastaxanthianthin)

InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15-,28-16+,29-19+,30-20-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(3S,3's)-7,8-didehydro-3,3'-Dihydroxy-beta,beta-carotene-4,4'-dioneHMDB
(3S,3's)-7,8-DidehydroastaxanthinHMDB
7,8-didehydro-3,3'-Dihydroxy-b,b-carotene-4,4'-dioneHMDB
7,8-DidehydroastaxanthinHMDB
Asterinic acidHMDB
Chemical FormulaC40H50O4
Average Molecular Weight594.8226
Monoisotopic Molecular Weight594.370910088
IUPAC Name6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15Z)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
Traditional Name6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15Z)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
CAS Registry Number19866-02-5
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)C#CC1=C(C)C(=O)C(O)CC1(C)C
InChI Identifier
InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15-,28-16+,29-19+,30-20-
InChI KeyBZQRJBLJDFPOBX-FOERLQQGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Cyclohexenone
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point211 - 212 °CNot Available
Boiling Point756.57 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2.2e-09 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP7.961 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP7.09ALOGPS
logP7.99ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)13.07ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity194.23 m³·mol⁻¹ChemAxon
Polarizability72.58 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+253.56430932474
DeepCCS[M-H]-251.73930932474
DeepCCS[M-2H]-285.02630932474
DeepCCS[M+Na]+259.1730932474
AllCCS[M+H]+259.532859911
AllCCS[M+H-H2O]+257.932859911
AllCCS[M+NH4]+261.132859911
AllCCS[M+Na]+261.532859911
AllCCS[M-H]-232.732859911
AllCCS[M+Na-2H]-236.732859911
AllCCS[M+HCOO]-241.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7,8-DehydroastaxanthianthinC\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)C#CC1=C(C)C(=O)C(O)CC1(C)C7013.5Standard polar33892256
7,8-DehydroastaxanthianthinC\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)C#CC1=C(C)C(=O)C(O)CC1(C)C4859.9Standard non polar33892256
7,8-DehydroastaxanthianthinC\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)C#CC1=C(C)C(=O)C(O)CC1(C)C4788.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7,8-Dehydroastaxanthianthin,1TMS,isomer #1CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C1=O4867.9Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,1TMS,isomer #2CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1=O4847.3Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,1TMS,isomer #3CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)CC2(C)C)C(C)(C)CC(O)C1=O4806.6Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,1TMS,isomer #4CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C4800.1Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,2TMS,isomer #1CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1=O4776.6Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,2TMS,isomer #2CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C1=O4699.7Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,2TMS,isomer #3CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C4706.6Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,2TMS,isomer #4CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1=O4711.4Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,2TMS,isomer #5CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C4674.4Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,2TMS,isomer #6CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C4660.2Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,3TMS,isomer #1CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1=O4605.1Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,3TMS,isomer #1CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1=O4501.9Standard non polar33892256
7,8-Dehydroastaxanthianthin,3TMS,isomer #2CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C4586.0Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,3TMS,isomer #2CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C4526.7Standard non polar33892256
7,8-Dehydroastaxanthianthin,3TMS,isomer #3CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C4545.4Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,3TMS,isomer #3CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C4380.1Standard non polar33892256
7,8-Dehydroastaxanthianthin,3TMS,isomer #4CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C4543.2Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,3TMS,isomer #4CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C4399.1Standard non polar33892256
7,8-Dehydroastaxanthianthin,4TMS,isomer #1CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C4481.3Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,4TMS,isomer #1CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)=C1O[Si](C)(C)C4414.1Standard non polar33892256
7,8-Dehydroastaxanthianthin,1TBDMS,isomer #1CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C1=O5098.4Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,1TBDMS,isomer #2CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1=O5075.9Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,1TBDMS,isomer #3CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC2(C)C)C(C)(C)CC(O)C1=O5054.0Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,1TBDMS,isomer #4CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C(C)(C)C5049.2Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,2TBDMS,isomer #1CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1=O5236.8Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,2TBDMS,isomer #2CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C1=O5178.9Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,2TBDMS,isomer #3CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C(C)(C)C5195.8Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,2TBDMS,isomer #4CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1=O5183.0Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,2TBDMS,isomer #5CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C5155.1Semi standard non polar33892256
7,8-Dehydroastaxanthianthin,2TBDMS,isomer #6CC1=C(C#C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O[Si](C)(C)C(C)(C)C)=C(O)CC2(C)C)C(C)(C)CC(O)=C1O[Si](C)(C)C(C)(C)C5146.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-2000090000-ae04315a6ec8a2fecc7d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (1 TMS) - 70eV, Positivesplash10-0udi-4000019000-ef86be73dc566aede6722017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS ("7,8-Dehydroastaxanthianthin,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,8-Dehydroastaxanthianthin GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dehydroastaxanthianthin 10V, Positive-QTOFsplash10-0002-0232390000-339157b2c822cc328bc02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dehydroastaxanthianthin 20V, Positive-QTOFsplash10-004i-0295620000-4ad09117a5f1e298b4f52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dehydroastaxanthianthin 40V, Positive-QTOFsplash10-056r-1275910000-244d2e628a2ed087d57e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dehydroastaxanthianthin 10V, Negative-QTOFsplash10-0006-0000090000-5ec5b776aa8894bd14572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dehydroastaxanthianthin 20V, Negative-QTOFsplash10-0006-0000090000-d70a8784666d5f768bfb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dehydroastaxanthianthin 40V, Negative-QTOFsplash10-004i-1334590000-914f554b1fe14a4d3be92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dehydroastaxanthianthin 10V, Positive-QTOFsplash10-002b-0153690000-fce78a3e5c582f53e2a32021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dehydroastaxanthianthin 20V, Positive-QTOFsplash10-03fr-0297860000-5202107137fffd9a03132021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dehydroastaxanthianthin 40V, Positive-QTOFsplash10-05r3-0004900000-414bc6e35131927002222021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dehydroastaxanthianthin 10V, Negative-QTOFsplash10-0006-0001090000-b22cce9de8416c4e5dec2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dehydroastaxanthianthin 20V, Negative-QTOFsplash10-009f-0016090000-1bc0d7fa8be612f9961d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,8-Dehydroastaxanthianthin 40V, Negative-QTOFsplash10-01r2-0149230000-722ba484a4ac8ba3c0c52021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015828
KNApSAcK IDC00023057
Chemspider ID35014286
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752072
PDB IDNot Available
ChEBI ID172765
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1387771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.