MiMeDB: Showing metabocard for Violaxanthin (MMDBc0054008)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:41:02 UTC

Update Date

2024-04-30 20:50:49 UTC

Metabolite ID

MMDBc0054008

Metabolite Identification

Common Name

Violaxanthin

Description

Violaxanthin belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Xanthophylls arise by oxygenation of the carotene backbone. Thus, violaxanthin is considered to be an isoprenoid lipid molecule. Violaxanthin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Violaxanthin is an orange-coloured pigment that is found in brown algae and various plants (e.g. pansies). It is biosynthesized from the epoxidation of zeaxanthin. Violaxanthin is a food additive that is only approved for use in Australia and New Zealand (INS: 161e) (PMID: 29890662 ).

Structure

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


  Mrv1652306222023482D          

 60 63  0  0  1  0            999 V2000
   -5.1711   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8908   -6.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8302   -6.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -8.9862    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
   -4.7586   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -7.3362    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
   -7.6461   -8.5737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6461   -7.7487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7895   -8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586   -5.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -6.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3758   -5.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -0.9887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -7.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -9.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 H   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  2  0  0  0  0
 29  1  1  0  0  0  0
 29 15  2  0  0  0  0
 29 17  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  2  0  0  0  0
 30 18  1  0  0  0  0
 31  3  1  0  0  0  0
 31 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32  4  1  0  0  0  0
 32 20  2  0  0  0  0
 32 22  1  0  0  0  0
 33 25  1  0  0  0  0
 33 27  1  0  0  0  0
 34 26  1  0  0  0  0
 34 28  1  0  0  0  0
 35  5  1  0  0  0  0
 35  6  1  0  0  0  0
 35 25  1  0  0  0  0
 36  7  1  0  0  0  0
 36  8  1  0  0  0  0
 36 26  1  0  0  0  0
 37  9  1  1  0  0  0
 37 27  1  0  0  0  0
 38 10  1  1  0  0  0
 38 28  1  0  0  0  0
 39 23  1  6  0  0  0
 39 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40 24  1  1  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 37  1  0  0  0  0
 43 39  1  0  0  0  0
 44 38  1  0  0  0  0
 44 40  1  0  0  0  0
 45 11  1  0  0  0  0
 46 12  1  0  0  0  0
 47 13  1  0  0  0  0
 48 14  1  0  0  0  0
 49 15  1  0  0  0  0
 50 16  1  0  0  0  0
 51 17  1  0  0  0  0
 52 18  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56 22  1  0  0  0  0
 57 23  1  0  0  0  0
 58 24  1  0  0  0  0
 59 33  1  0  0  0  0
 60 34  1  0  0  0  0
M  END

HMDB0304252
     RDKit          3D
9-cis-violaxanthin
100103  0  0  0  0  0  0  0  0999 V2000
   -2.7510   -0.1902   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.3013    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.1203    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919    0.0528    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8072    0.2544    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    0.4193   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    0.3711   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0337    0.6854   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8654    0.8605   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3139    1.1408   -1.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0969    0.3256   -2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2264    0.3298   -0.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7946   -0.9890   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5363    0.8423   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6087    2.3399   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0072    2.7555    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0520    2.9639   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6201    2.6197   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2671    2.9532   -2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6921    3.4752   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.4791    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.5638    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.7339    1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -0.8049    1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -0.9356    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -1.0174    3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -1.0299    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189   -1.1265    1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -1.2200    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511   -1.2970    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -1.2884    2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808   -1.4270    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9843   -1.4934    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9424   -1.6333   -0.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0580   -2.9367   -0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039   -2.4511   -0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2517   -2.5745   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7365   -1.9203    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8829   -0.4399    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2430   -0.1360    1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4613    0.2400   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3036   -0.4037   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    0.5823   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5630   -0.4906   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -1.0080   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.7930   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -0.1528   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -0.1214    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515    0.0338   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2794    0.2864    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390    0.4592   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    1.1619   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4764   -0.6384   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4303    0.7463    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4662    0.7946   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2947   -1.8472   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0266   -0.9556    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7051   -1.1066   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7748    0.3993    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3058    0.5468   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7125    2.6117   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8344    1.9546    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1228    4.0836   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6152    2.5588   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4011    2.3668   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9886    4.0480   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1605    2.7618   -3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6670    3.0498   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5560    4.4937   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0682    3.6952    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -0.5592    2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.4827    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.8128    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -0.7424    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -0.4029    3.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -0.6066    4.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -2.0418    3.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.0140    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -1.1397    3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616   -1.2331    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188   -0.6528    3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016   -2.3120    3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629   -0.9522    3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132   -1.4986   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3010   -1.4453    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861   -2.7461   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0935   -1.8605   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7603   -3.5680   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7501   -2.4040    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367   -2.2339    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -0.0020    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5764   -0.4677    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    1.3084   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    0.3616   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7557    0.6751    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.6187   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3085    0.3645   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1435    0.4063   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0223   -1.3423   -3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 98  1  0
 44 99  1  0
 44100  1  0
M  END


  Mrv1652306222023482D          

 60 63  0  0  1  0            999 V2000
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   -7.2336   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7895   -8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 11  1  0  0  0  0
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 20 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 29  1  1  0  0  0  0
 29 15  2  0  0  0  0
 29 17  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  2  0  0  0  0
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 31  3  1  0  0  0  0
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 31 21  1  0  0  0  0
 32  4  1  0  0  0  0
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 32 22  1  0  0  0  0
 33 25  1  0  0  0  0
 33 27  1  0  0  0  0
 34 26  1  0  0  0  0
 34 28  1  0  0  0  0
 35  5  1  0  0  0  0
 35  6  1  0  0  0  0
 35 25  1  0  0  0  0
 36  7  1  0  0  0  0
 36  8  1  0  0  0  0
 36 26  1  0  0  0  0
 37  9  1  1  0  0  0
 37 27  1  0  0  0  0
 38 10  1  1  0  0  0
 38 28  1  0  0  0  0
 39 23  1  6  0  0  0
 39 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40 24  1  1  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
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 45 11  1  0  0  0  0
 46 12  1  0  0  0  0
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 49 15  1  0  0  0  0
 50 16  1  0  0  0  0
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 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56 22  1  0  0  0  0
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 58 24  1  0  0  0  0
 59 33  1  0  0  0  0
 60 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054008

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[C@@]12O[C@]1(C)CC([H])(O)CC2(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])[C@]12O[C@]1(C)CC([H])(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33?,34?,37-,38-,39-,40+/m1/s1

> <INCHI_KEY>
SZCBXWMUOPQSOX-LOIAFDEVSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.8702

> <EXACT_MASS>
600.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.47131045553638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
8.33

> <JCHEM_LOGP>
7.257461110666667

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.440714029770106

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.838654038442144

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
65.52

> <JCHEM_REFRACTIVITY>
192.32700000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304252
     RDKit          3D
9-cis-violaxanthin
100103  0  0  0  0  0  0  0  0999 V2000
   -2.7510   -0.1902   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.3013    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.1203    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919    0.0528    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8072    0.2544    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    0.4193   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    0.3711   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0337    0.6854   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8654    0.8605   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3139    1.1408   -1.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0969    0.3256   -2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2264    0.3298   -0.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7946   -0.9890   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5363    0.8423   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6087    2.3399   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0072    2.7555    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0520    2.9639   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6201    2.6197   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2671    2.9532   -2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6921    3.4752   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.4791    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.5638    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.7339    1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -0.8049    1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -0.9356    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -1.0174    3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -1.0299    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189   -1.1265    1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -1.2200    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511   -1.2970    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -1.2884    2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808   -1.4270    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9843   -1.4934    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9424   -1.6333   -0.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0580   -2.9367   -0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039   -2.4511   -0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2517   -2.5745   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7365   -1.9203    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8829   -0.4399    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2430   -0.1360    1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4613    0.2400   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3036   -0.4037   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    0.5823   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5630   -0.4906   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -1.0080   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.7930   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -0.1528   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -0.1214    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515    0.0338   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2794    0.2864    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390    0.4592   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    1.1619   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4764   -0.6384   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4303    0.7463    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4662    0.7946   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2947   -1.8472   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0266   -0.9556    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7051   -1.1066   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7748    0.3993    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3058    0.5468   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7125    2.6117   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8344    1.9546    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1228    4.0836   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6152    2.5588   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4011    2.3668   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9886    4.0480   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1605    2.7618   -3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6670    3.0498   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5560    4.4937   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0682    3.6952    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -0.5592    2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.4827    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.8128    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -0.7424    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -0.4029    3.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -0.6066    4.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -2.0418    3.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.0140    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -1.1397    3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616   -1.2331    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188   -0.6528    3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016   -2.3120    3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629   -0.9522    3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132   -1.4986   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3010   -1.4453    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861   -2.7461   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0935   -1.8605   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7603   -3.5680   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7501   -2.4040    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367   -2.2339    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -0.0020    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5764   -0.4677    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    1.3084   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    0.3616   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7557    0.6751    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.6187   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3085    0.3645   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1435    0.4063   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0223   -1.3423   -3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6407   -0.4373   -2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
 10  9  1  1
 10 11  1  0
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 12 13  1  1
 12 14  1  0
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 15 16  1  0
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 17 18  1  0
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 18 20  1  0
  2 21  2  0
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 32 33  2  0
 34 33  1  1
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 35 36  1  0
 36 37  1  6
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 39 41  1  0
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 36 34  1  0
 18 10  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
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  8 54  1  0
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 44 99  1  0
 44100  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -9.653  -6.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.953  -6.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.273  -9.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.596 -12.515   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.616 -12.515   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.991  -0.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.011  -0.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.503 -17.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.573  -6.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.033  -6.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.193  -9.129   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.413  -3.795   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.343  -7.796   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.263  -5.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.653  -9.129   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.953  -3.795   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.963 -10.463   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.357  -2.461   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.273 -11.797   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -1.127   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.503 -13.131   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.897   0.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.940 -14.464   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -15.606 -16.774   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.883  -7.796   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.723  -5.128   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.503 -10.463   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.897  -2.461   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.940 -16.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.606 -13.694   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.273 -16.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.273 -14.464   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -18.274 -16.774   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -12.939 -15.234   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0      -7.343  -5.128   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.263  -7.796   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0     -11.963  -7.796   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.357  -5.128   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.573  -9.129   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.033  -3.795   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.883 -10.463   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.723  -2.461   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0     -11.193 -11.797   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.413  -1.127   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0     -15.635 -11.079   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.030  -1.846   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -11.963 -13.131   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.357   0.206   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0     -16.940 -17.544   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.335   4.620   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   35                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   36                                                            
CONECT    9   37                                                            
CONECT   10   38                                                            
CONECT   11   12   15   45                                                  
CONECT   12   11   16   46                                                  
CONECT   13   17   19   47                                                  
CONECT   14   18   20   48                                                  
CONECT   15   11   29   49                                                  
CONECT   16   12   30   50                                                  
CONECT   17   13   29   51                                                  
CONECT   18   14   30   52                                                  
CONECT   19   13   31   53                                                  
CONECT   20   14   32   54                                                  
CONECT   21   23   31   55                                                  
CONECT   22   24   32   56                                                  
CONECT   23   21   39   57                                                  
CONECT   24   22   40   58                                                  
CONECT   25   33   35                                                       
CONECT   26   34   36                                                       
CONECT   27   33   37                                                       
CONECT   28   34   38                                                       
CONECT   29    1   15   17                                                  
CONECT   30    2   16   18                                                  
CONECT   31    3   19   21                                                  
CONECT   32    4   20   22                                                  
CONECT   33   25   27   41   59                                             
CONECT   34   26   28   42   60                                             
CONECT   35    5    6   25   39                                             
CONECT   36    7    8   26   40                                             
CONECT   37    9   27   39   43                                             
CONECT   38   10   28   40   44                                             
CONECT   39   23   35   37   43                                             
CONECT   40   24   36   38   44                                             
CONECT   41   33                                                            
CONECT   42   34                                                            
CONECT   43   37   39                                                       
CONECT   44   38   40                                                       
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

COMPND    HMDB0304252
HETATM    1  C1  UNL     1      -2.751  -0.190  -0.714  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.063  -0.301   0.729  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.469  -0.120   1.163  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.392   0.053   0.242  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.807   0.254   0.457  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.624   0.419  -0.605  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.982   0.371  -1.937  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.034   0.685  -0.436  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.865   0.861  -1.435  1.00  0.00           C  
HETATM   10  C10 UNL     1     -11.314   1.141  -1.324  1.00  0.00           C  
HETATM   11  O1  UNL     1     -12.097   0.326  -2.149  1.00  0.00           O  
HETATM   12  C11 UNL     1     -12.226   0.330  -0.701  1.00  0.00           C  
HETATM   13  C12 UNL     1     -11.795  -0.989  -0.041  1.00  0.00           C  
HETATM   14  C13 UNL     1     -13.536   0.842  -0.194  1.00  0.00           C  
HETATM   15  C14 UNL     1     -13.609   2.340  -0.088  1.00  0.00           C  
HETATM   16  O2  UNL     1     -13.007   2.755   1.093  1.00  0.00           O  
HETATM   17  C15 UNL     1     -13.052   2.964  -1.320  1.00  0.00           C  
HETATM   18  C16 UNL     1     -11.620   2.620  -1.504  1.00  0.00           C  
HETATM   19  C17 UNL     1     -11.267   2.953  -2.967  1.00  0.00           C  
HETATM   20  C18 UNL     1     -10.692   3.475  -0.676  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.064  -0.479   1.581  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.692  -0.564   1.141  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.367  -0.734   1.940  1.00  0.00           C  
HETATM   24  C22 UNL     1       1.693  -0.805   1.393  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.802  -0.936   2.085  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.765  -1.017   3.546  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.060  -1.030   1.363  1.00  0.00           C  
HETATM   28  C26 UNL     1       5.219  -1.126   1.961  1.00  0.00           C  
HETATM   29  C27 UNL     1       6.402  -1.220   1.097  1.00  0.00           C  
HETATM   30  C28 UNL     1       7.651  -1.297   1.517  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.948  -1.288   2.958  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.681  -1.427   0.512  1.00  0.00           C  
HETATM   33  C31 UNL     1       9.984  -1.493   0.739  1.00  0.00           C  
HETATM   34  C32 UNL     1      10.942  -1.633  -0.428  1.00  0.00           C  
HETATM   35  O3  UNL     1      11.058  -2.937  -0.702  1.00  0.00           O  
HETATM   36  C33 UNL     1      12.204  -2.451  -0.259  1.00  0.00           C  
HETATM   37  C34 UNL     1      13.252  -2.575  -1.323  1.00  0.00           C  
HETATM   38  C35 UNL     1      12.736  -1.920   0.987  1.00  0.00           C  
HETATM   39  C36 UNL     1      12.883  -0.440   0.901  1.00  0.00           C  
HETATM   40  O4  UNL     1      14.243  -0.136   1.089  1.00  0.00           O  
HETATM   41  C37 UNL     1      12.461   0.240  -0.347  1.00  0.00           C  
HETATM   42  C38 UNL     1      11.304  -0.404  -1.078  1.00  0.00           C  
HETATM   43  C39 UNL     1      10.152   0.582  -0.966  1.00  0.00           C  
HETATM   44  C40 UNL     1      11.563  -0.491  -2.578  1.00  0.00           C  
HETATM   45  H1  UNL     1      -3.337  -1.008  -1.253  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.245   0.793  -1.032  1.00  0.00           H  
HETATM   47  H3  UNL     1      -1.730  -0.153  -1.015  1.00  0.00           H  
HETATM   48  H4  UNL     1      -4.784  -0.121   2.184  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.051   0.034  -0.781  1.00  0.00           H  
HETATM   50  H6  UNL     1      -7.279   0.286   1.421  1.00  0.00           H  
HETATM   51  H7  UNL     1      -7.639   0.459  -2.782  1.00  0.00           H  
HETATM   52  H8  UNL     1      -6.200   1.162  -2.013  1.00  0.00           H  
HETATM   53  H9  UNL     1      -6.476  -0.638  -2.045  1.00  0.00           H  
HETATM   54  H10 UNL     1      -9.430   0.746   0.572  1.00  0.00           H  
HETATM   55  H11 UNL     1      -9.466   0.795  -2.452  1.00  0.00           H  
HETATM   56  H12 UNL     1     -12.295  -1.847  -0.555  1.00  0.00           H  
HETATM   57  H13 UNL     1     -12.027  -0.956   1.024  1.00  0.00           H  
HETATM   58  H14 UNL     1     -10.705  -1.107  -0.237  1.00  0.00           H  
HETATM   59  H15 UNL     1     -13.775   0.399   0.794  1.00  0.00           H  
HETATM   60  H16 UNL     1     -14.306   0.547  -0.970  1.00  0.00           H  
HETATM   61  H17 UNL     1     -14.712   2.612  -0.073  1.00  0.00           H  
HETATM   62  H18 UNL     1     -12.834   1.955   1.667  1.00  0.00           H  
HETATM   63  H19 UNL     1     -13.123   4.084  -1.307  1.00  0.00           H  
HETATM   64  H20 UNL     1     -13.615   2.559  -2.196  1.00  0.00           H  
HETATM   65  H21 UNL     1     -10.401   2.367  -3.266  1.00  0.00           H  
HETATM   66  H22 UNL     1     -10.989   4.048  -2.997  1.00  0.00           H  
HETATM   67  H23 UNL     1     -12.161   2.762  -3.590  1.00  0.00           H  
HETATM   68  H24 UNL     1      -9.667   3.050  -0.645  1.00  0.00           H  
HETATM   69  H25 UNL     1     -10.556   4.494  -1.151  1.00  0.00           H  
HETATM   70  H26 UNL     1     -11.068   3.695   0.343  1.00  0.00           H  
HETATM   71  H27 UNL     1      -2.309  -0.559   2.629  1.00  0.00           H  
HETATM   72  H28 UNL     1      -0.412  -0.483   0.097  1.00  0.00           H  
HETATM   73  H29 UNL     1       0.195  -0.813   2.988  1.00  0.00           H  
HETATM   74  H30 UNL     1       1.790  -0.742   0.308  1.00  0.00           H  
HETATM   75  H31 UNL     1       3.635  -0.403   3.945  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.862  -0.607   4.027  1.00  0.00           H  
HETATM   77  H33 UNL     1       2.980  -2.042   3.929  1.00  0.00           H  
HETATM   78  H34 UNL     1       4.016  -1.014   0.249  1.00  0.00           H  
HETATM   79  H35 UNL     1       5.289  -1.140   3.021  1.00  0.00           H  
HETATM   80  H36 UNL     1       6.262  -1.233   0.000  1.00  0.00           H  
HETATM   81  H37 UNL     1       7.219  -0.653   3.528  1.00  0.00           H  
HETATM   82  H38 UNL     1       7.802  -2.312   3.401  1.00  0.00           H  
HETATM   83  H39 UNL     1       8.963  -0.952   3.191  1.00  0.00           H  
HETATM   84  H40 UNL     1       8.413  -1.499  -0.559  1.00  0.00           H  
HETATM   85  H41 UNL     1      10.301  -1.445   1.762  1.00  0.00           H  
HETATM   86  H42 UNL     1      12.886  -2.746  -2.345  1.00  0.00           H  
HETATM   87  H43 UNL     1      14.093  -1.860  -1.238  1.00  0.00           H  
HETATM   88  H44 UNL     1      13.760  -3.568  -1.087  1.00  0.00           H  
HETATM   89  H45 UNL     1      13.750  -2.404   1.166  1.00  0.00           H  
HETATM   90  H46 UNL     1      12.137  -2.234   1.860  1.00  0.00           H  
HETATM   91  H47 UNL     1      12.383  -0.002   1.799  1.00  0.00           H  
HETATM   92  H48 UNL     1      14.576  -0.468   1.948  1.00  0.00           H  
HETATM   93  H49 UNL     1      12.227   1.308  -0.063  1.00  0.00           H  
HETATM   94  H50 UNL     1      13.273   0.362  -1.094  1.00  0.00           H  
HETATM   95  H51 UNL     1       9.756   0.675   0.063  1.00  0.00           H  
HETATM   96  H52 UNL     1      10.498   1.619  -1.222  1.00  0.00           H  
HETATM   97  H53 UNL     1       9.309   0.364  -1.638  1.00  0.00           H  
HETATM   98  H54 UNL     1      11.143   0.406  -3.127  1.00  0.00           H  
HETATM   99  H55 UNL     1      11.022  -1.342  -3.031  1.00  0.00           H  
HETATM  100  H56 UNL     1      12.641  -0.437  -2.822  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   21   21
CONECT    3    4    4   48
CONECT    4    5   49
CONECT    5    6    6   50
CONECT    6    7    8
CONECT    7   51   52   53
CONECT    8    9    9   54
CONECT    9   10   55
CONECT   10   11   12   18
CONECT   11   12
CONECT   12   13   14
CONECT   13   56   57   58
CONECT   14   15   59   60
CONECT   15   16   17   61
CONECT   16   62
CONECT   17   18   63   64
CONECT   18   19   20
CONECT   19   65   66   67
CONECT   20   68   69   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   73
CONECT   24   25   25   74
CONECT   25   26   27
CONECT   26   75   76   77
CONECT   27   28   28   78
CONECT   28   29   79
CONECT   29   30   30   80
CONECT   30   31   32
CONECT   31   81   82   83
CONECT   32   33   33   84
CONECT   33   34   85
CONECT   34   35   36   42
CONECT   35   36
CONECT   36   37   38
CONECT   37   86   87   88
CONECT   38   39   89   90
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   93   94
CONECT   42   43   44
CONECT   43   95   96   97
CONECT   44   98   99  100
END

HMDB0304252
     RDKit          3D
9-cis-violaxanthin
100103  0  0  0  0  0  0  0  0999 V2000
   -2.7510   -0.1902   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -0.3013    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.1203    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919    0.0528    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8072    0.2544    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    0.4193   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822    0.3711   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0337    0.6854   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8654    0.8605   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3139    1.1408   -1.3239 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0969    0.3256   -2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2264    0.3298   -0.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7946   -0.9890   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5363    0.8423   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6087    2.3399   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0072    2.7555    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0520    2.9639   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6201    2.6197   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2671    2.9532   -2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6921    3.4752   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.4791    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.5638    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.7339    1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -0.8049    1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -0.9356    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -1.0174    3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -1.0299    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189   -1.1265    1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -1.2200    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511   -1.2970    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -1.2884    2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808   -1.4270    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9843   -1.4934    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9424   -1.6333   -0.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0580   -2.9367   -0.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039   -2.4511   -0.2588 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2517   -2.5745   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7365   -1.9203    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8829   -0.4399    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2430   -0.1360    1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4613    0.2400   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3036   -0.4037   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    0.5823   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5630   -0.4906   -2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -1.0080   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    0.7930   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -0.1528   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -0.1214    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515    0.0338   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2794    0.2864    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390    0.4592   -2.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    1.1619   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4764   -0.6384   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4303    0.7463    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4662    0.7946   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2947   -1.8472   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0266   -0.9556    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7051   -1.1066   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7748    0.3993    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3058    0.5468   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7125    2.6117   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8344    1.9546    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1228    4.0836   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6152    2.5588   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4011    2.3668   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9886    4.0480   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1605    2.7618   -3.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6670    3.0498   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5560    4.4937   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0682    3.6952    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -0.5592    2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.4827    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.8128    2.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -0.7424    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -0.4029    3.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -0.6066    4.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -2.0418    3.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.0140    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -1.1397    3.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616   -1.2331    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188   -0.6528    3.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016   -2.3120    3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629   -0.9522    3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4132   -1.4986   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3010   -1.4453    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8861   -2.7461   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0935   -1.8605   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7603   -3.5680   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7501   -2.4040    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367   -2.2339    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828   -0.0020    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5764   -0.4677    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    1.3084   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    0.3616   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7557    0.6751    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980    1.6187   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3085    0.3645   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1435    0.4063   -3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0223   -1.3423   -3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6407   -0.4373   -2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  2 21  2  0
 21 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  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 12 10  1  0
 36 34  1  0
 18 10  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  9 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
M  END

Synonyms

Value	Source
9-cis-Violaxanthin	HMDB
all-trans-Violaxanthin	HMDB

Molecular Formula

C₄₀H₅₆O₄

Average Mass

600.8702

Monoisotopic Mass

600.41786028

IUPAC Name

(1R,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[C@@]12O[C@]1(C)CC([H])(O)CC2(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])[C@]12O[C@]1(C)CC([H])(O)CC2(C)C

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33?,34?,37-,38-,39-,40+/m1/s1

InChI Key

SZCBXWMUOPQSOX-LOIAFDEVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Oxepane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00057 g/L	ALOGPS
logP	8.33	ALOGPS
logP	7.26	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.33 m³·mol⁻¹	ChemAxon
Polarizability	74.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053i-4000190000-c017f0fe87f0b7135dbb	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-9200018000-5d1afcc320f515006e8e	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0232597000-bb8e4d32f6036049ff18	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02u0-1496641000-ce91b3158fb7fbc389b4	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xr-5694200000-45d5a59c724dd80910a0	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000090000-024ab7a6d31dea22bf5f	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000090000-848deea0806eeeed87cb	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-3600490000-23e259080e3a66584872	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0011092000-e0d8754827bbad0fb75f	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0012090000-21b243d8ae4fd22288b5	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-1259320000-31706a73dcec9fb477d2	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000090000-ba6a2d7c7dd422ee3fac	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0101290000-0a64d5ce5ee7ec9d7fa0	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052s-0917060000-8099c000bfa6a9628b90	2021-10-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0304252

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030640

KNApSAcK ID

C00003787

Chemspider ID

35013050

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477762

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Latowski D, Kruk J, Burda K, Skrzynecka-Jaskier M, Kostecka-Gugala A, Strzalka K: Kinetics of violaxanthin de-epoxidation by violaxanthin de-epoxidase, a xanthophyll cycle enzyme, is regulated by membrane fluidity in model lipid bilayers. Eur J Biochem. 2002 Sep;269(18):4656-65. doi: 10.1046/j.1432-1033.2002.03166.x. [PubMed:12230579 ]
Czeczuga-Semeniuk E, Wolczynski S: Identification of carotenoids in ovarian tissue in women. Oncol Rep. 2005 Nov;14(5):1385-92. [PubMed:16211314 ]
Wehner A, Grasses T, Jahns P: De-epoxidation of violaxanthin in the minor antenna proteins of photosystem II, LHCB4, LHCB5, and LHCB6. J Biol Chem. 2006 Aug 4;281(31):21924-21933. doi: 10.1074/jbc.M602915200. Epub 2006 Jun 5. [PubMed:16754673 ]
Torregrosa-Crespo J, Montero Z, Fuentes JL, Reig Garcia-Galbis M, Garbayo I, Vilchez C, Martinez-Espinosa RM: Exploring the Valuable Carotenoids for the Large-Scale Production by Marine Microorganisms. Mar Drugs. 2018 Jun 8;16(6). pii: md16060203. doi: 10.3390/md16060203. [PubMed:29890662 ]

Showing metabocard for Violaxanthin (MMDBc0054008)

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3D Structure for #<Metabolite:0x00007fecfa1376c8>