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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:12:57 UTC

Update Date

2021-09-23 22:12:58 UTC

HMDB ID

HMDB0302969

Secondary Accession Numbers

None

Metabolite Identification

Common Name

cis-Neoxanthin

Description

Cis-neoxanthin is a member of the class of compounds known as xanthophylls. Xanthophylls 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. Cis-neoxanthin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cis-neoxanthin can be found in ginkgo nuts and potato, which makes cis-neoxanthin a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 05041408232D          

 59 61  0  0  1  0            999 V2000
    1.0164    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    7.2552    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
    2.2042    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    8.5862    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
   -0.4405    9.5828    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
    0.1914    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    6.5408    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
   -0.2211    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    8.6842    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
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   10.1131    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
    0.6039   10.8276    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
    0.1914    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    7.2552    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
    1.4289   10.8276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6039    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.3987    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
    0.1914   10.1131    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
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414   11.5421    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
   -0.4405   10.6434    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
    1.0164    2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667    0.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   10.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
 22 21  2  0  0  0  0
 24 23  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 23  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 22  2  0  0  0  0
 36  5  1  0  0  0  0
 36  6  1  0  0  0  0
 36 25  1  0  0  0  0
 36 35  1  0  0  0  0
 37  7  1  0  0  0  0
 37  8  1  0  0  0  0
 37 26  1  0  0  0  0
 38  9  1  1  0  0  0
 38 27  1  0  0  0  0
 38 35  1  0  0  0  0
 39 10  1  1  0  0  0
 39 28  1  0  0  0  0
 40 24  1  1  0  0  0
 40 37  1  0  0  0  0
 40 39  1  0  0  0  0
 33 41  1  1  0  0  0
 34 42  1  1  0  0  0
 38 43  1  6  0  0  0
 44 39  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 23  1  0  0  0  0
 57 24  1  0  0  0  0
 33 58  1  6  0  0  0
 34 59  1  6  0  0  0
M  END

HMDB0302969
     RDKit          3D
cis-Neoxanthin
100102  0  0  0  0  0  0  0  0999 V2000
   -8.7367   -2.6092   -2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664   -1.7360   -1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -1.9766   -1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -1.1505   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -1.4356   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.6226   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.5320    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -0.9749   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -0.2693   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -0.6957   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -0.0387    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -0.5096    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -1.6978   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    0.1364    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -0.3011    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167    0.4019    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935    0.0045    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   -1.1952    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5951    0.6630    1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7289    0.6081    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    0.4408    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -0.7351    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1145   -1.5111    1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6089   -1.6469   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0502   -0.2655    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1869    1.2181    0.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5541    1.9341    1.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5872    1.6972   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0683    1.4615   -0.6472 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4145    2.7785   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7565    1.0313   -1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2996   -0.6258   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6307   -0.3968   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2256    0.7232   -0.2770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9478    2.0337   -0.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2867    1.4796   -0.9287 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5569    1.3321   -2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3706    1.9942   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9095    0.9400    0.9040 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0310    0.3225    0.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9094   -0.1060    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5101    0.4327    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3402    1.6385    2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5252   -0.6224    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3998   -1.9698   -3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3077   -3.1581   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1510   -3.2682   -3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -2.8283   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -0.3048   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -2.2882   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    1.1041   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    1.1474    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133    0.1519    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -1.8538   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    0.5804    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -1.5642   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    0.8272    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -2.5904   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -2.0071   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -1.5363   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    1.0138    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -1.1597   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.2592    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678   -2.0688    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7732   -1.3804    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2377   -1.0742   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    1.2200    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5166   -2.3806    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9082   -1.9187    2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   -0.8943    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7549   -1.3915   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432   -1.5401   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4493   -2.7197   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2924   -0.4620    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7408   -0.8152    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2663    1.4458    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2186    1.3810    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713    1.1738   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8210    2.7752   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3930    2.7474   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437    2.9570    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9571    3.5983   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8037    0.9145   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7350    0.0654   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2573   -1.0613   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6126    1.4474   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9406    0.3211   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2217    2.1426   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0752    2.9115    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2220    2.3030   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2481    1.4488    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9479   -0.6581    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0838   -0.4707    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0338   -0.9799    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9242    2.5139    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3248    1.8628    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6453    1.4420    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5048   -0.1983    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7969   -1.0183    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4505   -1.4645    0.9316 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  2  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  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
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M  END

  Mrv0541 05041408232D          

 59 61  0  0  1  0            999 V2000
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 33 58  1  6  0  0  0
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M  END
> <DATABASE_ID>
HMDB0302969

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=C=C1C(C)(C)C[C@]([H])(O)C[C@@]1(C)O)C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(\C)/C(/[H])=C(\[H])[C@@]12O[C@]1(C)C[C@@]([H])(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1

> <INCHI_KEY>
PGYAYSRVSAJXTE-FTLOKQSXSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.8702

> <EXACT_MASS>
600.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.65120899802231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4S,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-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
6.691937891

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.930480509146975

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.005124919564018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
73.22

> <JCHEM_REFRACTIVITY>
194.0311

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(trans)-neoxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302969
     RDKit          3D
cis-Neoxanthin
100102  0  0  0  0  0  0  0  0999 V2000
   -8.7367   -2.6092   -2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664   -1.7360   -1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5252   -0.6224    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3998   -1.9698   -3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1177   -2.8283   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6573    1.2200    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5166   -2.3806    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9082   -1.9187    2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   -0.8943    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7549   -1.3915   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432   -1.5401   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4493   -2.7197   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2924   -0.4620    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7408   -0.8152    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2663    1.4458    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2186    1.3810    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713    1.1738   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8210    2.7752   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3930    2.7474   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437    2.9570    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9571    3.5983   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8037    0.9145   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7350    0.0654   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2573   -1.0613   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6126    1.4474   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9406    0.3211   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2217    2.1426   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0752    2.9115    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2220    2.3030   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2481    1.4488    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9479   -0.6581    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0838   -0.4707    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0338   -0.9799    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9242    2.5139    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3248    1.8628    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6453    1.4420    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5048   -0.1983    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7969   -1.0183    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4505   -1.4645    0.9316 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  2  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  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  6
  2 32  1  0
 32 33  2  0
 34 33  1  6
 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
 29 21  1  0
 36 34  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
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
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 15 62  1  0
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 30 82  1  0
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 32 84  1  0
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 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  1
 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

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   36                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   39                                                            
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   22   31   55                                                  
CONECT   22   21   35                                                       
CONECT   23   24   32   56                                                  
CONECT   24   23   40   57                                                  
CONECT   25   33   36                                                       
CONECT   26   34   37                                                       
CONECT   27   33   38                                                       
CONECT   28   34   39                                                       
CONECT   29    1   15   17                                                  
CONECT   30    2   16   18                                                  
CONECT   31    3   19   21                                                  
CONECT   32    4   20   23                                                  
CONECT   33   25   27   41   58                                             
CONECT   34   26   28   42   59                                             
CONECT   35   22   36   38                                                  
CONECT   36    5    6   25   35                                             
CONECT   37    7    8   26   40                                             
CONECT   38    9   27   35   43                                             
CONECT   39   10   28   40   44                                             
CONECT   40   24   37   39   44                                             
CONECT   41   33                                                            
CONECT   42   34                                                            
CONECT   43   38                                                            
CONECT   44   39   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   23                                                            
CONECT   57   24                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

COMPND    HMDB0302969
HETATM    1  C1  UNL     1      -8.737  -2.609  -2.599  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.766  -1.736  -1.848  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.482  -1.977  -1.892  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.536  -1.151  -1.180  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.228  -1.436  -1.254  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.214  -0.623  -0.544  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.659   0.532   0.254  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.965  -0.975  -0.671  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.875  -0.269  -0.032  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.373  -0.696  -0.214  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.506  -0.039   0.393  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.731  -0.510   0.177  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.829  -1.698  -0.689  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.890   0.136   0.774  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.107  -0.301   0.586  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.217   0.402   1.218  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.493   0.004   1.068  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.689  -1.195   0.218  1.00  0.00           C  
HETATM   19  C19 UNL     1       8.595   0.663   1.666  1.00  0.00           C  
HETATM   20  C20 UNL     1       9.729   0.608   1.045  1.00  0.00           C  
HETATM   21  C21 UNL     1      10.816   0.441   0.345  1.00  0.00           C  
HETATM   22  C22 UNL     1      11.600  -0.735   0.661  1.00  0.00           C  
HETATM   23  C23 UNL     1      11.114  -1.511   1.826  1.00  0.00           C  
HETATM   24  C24 UNL     1      11.609  -1.647  -0.566  1.00  0.00           C  
HETATM   25  C25 UNL     1      13.050  -0.265   0.841  1.00  0.00           C  
HETATM   26  C26 UNL     1      13.187   1.218   0.638  1.00  0.00           C  
HETATM   27  O1  UNL     1      12.554   1.934   1.656  1.00  0.00           O  
HETATM   28  C27 UNL     1      12.587   1.697  -0.667  1.00  0.00           C  
HETATM   29  C28 UNL     1      11.068   1.462  -0.647  1.00  0.00           C  
HETATM   30  C29 UNL     1      10.414   2.779  -0.405  1.00  0.00           C  
HETATM   31  O2  UNL     1      10.757   1.031  -1.958  1.00  0.00           O  
HETATM   32  C30 UNL     1      -8.300  -0.626  -1.078  1.00  0.00           C  
HETATM   33  C31 UNL     1      -9.631  -0.397  -1.048  1.00  0.00           C  
HETATM   34  C32 UNL     1     -10.226   0.723  -0.277  1.00  0.00           C  
HETATM   35  O3  UNL     1      -9.948   2.034  -0.652  1.00  0.00           O  
HETATM   36  C33 UNL     1     -11.287   1.480  -0.929  1.00  0.00           C  
HETATM   37  C34 UNL     1     -11.557   1.332  -2.419  1.00  0.00           C  
HETATM   38  C35 UNL     1     -12.371   1.994  -0.032  1.00  0.00           C  
HETATM   39  C36 UNL     1     -12.910   0.940   0.904  1.00  0.00           C  
HETATM   40  O4  UNL     1     -14.031   0.323   0.350  1.00  0.00           O  
HETATM   41  C37 UNL     1     -11.909  -0.106   1.267  1.00  0.00           C  
HETATM   42  C38 UNL     1     -10.510   0.433   1.179  1.00  0.00           C  
HETATM   43  C39 UNL     1     -10.340   1.639   2.053  1.00  0.00           C  
HETATM   44  C40 UNL     1      -9.525  -0.622   1.650  1.00  0.00           C  
HETATM   45  H1  UNL     1      -9.400  -1.970  -3.223  1.00  0.00           H  
HETATM   46  H2  UNL     1      -9.308  -3.158  -1.819  1.00  0.00           H  
HETATM   47  H3  UNL     1      -8.151  -3.268  -3.259  1.00  0.00           H  
HETATM   48  H4  UNL     1      -6.118  -2.828  -2.487  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.807  -0.305  -0.576  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.956  -2.288  -1.858  1.00  0.00           H  
HETATM   51  H7  UNL     1      -4.389   1.104  -0.390  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.824   1.147   0.568  1.00  0.00           H  
HETATM   53  H9  UNL     1      -4.213   0.152   1.150  1.00  0.00           H  
HETATM   54  H10 UNL     1      -1.747  -1.854  -1.298  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.994   0.580   0.587  1.00  0.00           H  
HETATM   56  H12 UNL     1       0.508  -1.564  -0.841  1.00  0.00           H  
HETATM   57  H13 UNL     1       1.360   0.827   1.017  1.00  0.00           H  
HETATM   58  H14 UNL     1       2.360  -2.590  -0.175  1.00  0.00           H  
HETATM   59  H15 UNL     1       3.860  -2.007  -0.903  1.00  0.00           H  
HETATM   60  H16 UNL     1       2.355  -1.536  -1.684  1.00  0.00           H  
HETATM   61  H17 UNL     1       3.752   1.014   1.399  1.00  0.00           H  
HETATM   62  H18 UNL     1       5.354  -1.160  -0.012  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.054   1.259   1.822  1.00  0.00           H  
HETATM   64  H20 UNL     1       7.268  -2.069   0.767  1.00  0.00           H  
HETATM   65  H21 UNL     1       8.773  -1.380   0.123  1.00  0.00           H  
HETATM   66  H22 UNL     1       7.238  -1.074  -0.789  1.00  0.00           H  
HETATM   67  H23 UNL     1       8.657   1.220   2.577  1.00  0.00           H  
HETATM   68  H24 UNL     1      10.517  -2.381   1.463  1.00  0.00           H  
HETATM   69  H25 UNL     1      11.908  -1.919   2.483  1.00  0.00           H  
HETATM   70  H26 UNL     1      10.403  -0.894   2.431  1.00  0.00           H  
HETATM   71  H27 UNL     1      10.755  -1.392  -1.230  1.00  0.00           H  
HETATM   72  H28 UNL     1      12.543  -1.540  -1.152  1.00  0.00           H  
HETATM   73  H29 UNL     1      11.449  -2.720  -0.257  1.00  0.00           H  
HETATM   74  H30 UNL     1      13.292  -0.462   1.917  1.00  0.00           H  
HETATM   75  H31 UNL     1      13.741  -0.815   0.204  1.00  0.00           H  
HETATM   76  H32 UNL     1      14.266   1.446   0.617  1.00  0.00           H  
HETATM   77  H33 UNL     1      12.219   1.381   2.382  1.00  0.00           H  
HETATM   78  H34 UNL     1      13.071   1.174  -1.497  1.00  0.00           H  
HETATM   79  H35 UNL     1      12.821   2.775  -0.745  1.00  0.00           H  
HETATM   80  H36 UNL     1       9.393   2.747  -0.879  1.00  0.00           H  
HETATM   81  H37 UNL     1      10.344   2.957   0.678  1.00  0.00           H  
HETATM   82  H38 UNL     1      10.957   3.598  -0.915  1.00  0.00           H  
HETATM   83  H39 UNL     1       9.804   0.914  -2.096  1.00  0.00           H  
HETATM   84  H40 UNL     1      -7.735   0.065  -0.504  1.00  0.00           H  
HETATM   85  H41 UNL     1     -10.257  -1.061  -1.609  1.00  0.00           H  
HETATM   86  H42 UNL     1     -10.613   1.447  -3.010  1.00  0.00           H  
HETATM   87  H43 UNL     1     -11.941   0.321  -2.656  1.00  0.00           H  
HETATM   88  H44 UNL     1     -12.222   2.143  -2.756  1.00  0.00           H  
HETATM   89  H45 UNL     1     -12.075   2.912   0.521  1.00  0.00           H  
HETATM   90  H46 UNL     1     -13.222   2.303  -0.694  1.00  0.00           H  
HETATM   91  H47 UNL     1     -13.248   1.449   1.831  1.00  0.00           H  
HETATM   92  H48 UNL     1     -13.948  -0.658   0.349  1.00  0.00           H  
HETATM   93  H49 UNL     1     -12.084  -0.471   2.318  1.00  0.00           H  
HETATM   94  H50 UNL     1     -12.034  -0.980   0.614  1.00  0.00           H  
HETATM   95  H51 UNL     1      -9.924   2.514   1.534  1.00  0.00           H  
HETATM   96  H52 UNL     1     -11.325   1.863   2.546  1.00  0.00           H  
HETATM   97  H53 UNL     1      -9.645   1.442   2.917  1.00  0.00           H  
HETATM   98  H54 UNL     1      -8.505  -0.198   1.754  1.00  0.00           H  
HETATM   99  H55 UNL     1      -9.797  -1.018   2.649  1.00  0.00           H  
HETATM  100  H56 UNL     1      -9.451  -1.464   0.932  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   32
CONECT    3    4   48
CONECT    4    5    5   49
CONECT    5    6   50
CONECT    6    7    8    8
CONECT    7   51   52   53
CONECT    8    9   54
CONECT    9   10   10   55
CONECT   10   11   56
CONECT   11   12   12   57
CONECT   12   13   14
CONECT   13   58   59   60
CONECT   14   15   15   61
CONECT   15   16   62
CONECT   16   17   17   63
CONECT   17   18   19
CONECT   18   64   65   66
CONECT   19   20   20   67
CONECT   20   21   21
CONECT   21   22   29
CONECT   22   23   24   25
CONECT   23   68   69   70
CONECT   24   71   72   73
CONECT   25   26   74   75
CONECT   26   27   28   76
CONECT   27   77
CONECT   28   29   78   79
CONECT   29   30   31
CONECT   30   80   81   82
CONECT   31   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

HMDB0302969
     RDKit          3D
cis-Neoxanthin
100102  0  0  0  0  0  0  0  0999 V2000
   -8.7367   -2.6092   -2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664   -1.7360   -1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -1.9766   -1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -1.1505   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -1.4356   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.6226   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.5320    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -0.9749   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -0.2693   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -0.6957   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058   -0.0387    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -0.5096    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -1.6978   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    0.1364    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -0.3011    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167    0.4019    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935    0.0045    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   -1.1952    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5951    0.6630    1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7289    0.6081    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    0.4408    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -0.7351    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1145   -1.5111    1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6089   -1.6469   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0502   -0.2655    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1869    1.2181    0.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5541    1.9341    1.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5872    1.6972   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0683    1.4615   -0.6472 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4145    2.7785   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7565    1.0313   -1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2996   -0.6258   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6307   -0.3968   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2256    0.7232   -0.2770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9478    2.0337   -0.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2867    1.4796   -0.9287 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5569    1.3321   -2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3706    1.9942   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9095    0.9400    0.9040 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0310    0.3225    0.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9094   -0.1060    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5101    0.4327    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3402    1.6385    2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5252   -0.6224    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3998   -1.9698   -3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3077   -3.1581   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1510   -3.2682   -3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -2.8283   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -0.3048   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -2.2882   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    1.1041   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    1.1474    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133    0.1519    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -1.8538   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    0.5804    0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -1.5642   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    0.8272    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -2.5904   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599   -2.0071   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -1.5363   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    1.0138    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -1.1597   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.2592    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678   -2.0688    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7732   -1.3804    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2377   -1.0742   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    1.2200    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5166   -2.3806    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9082   -1.9187    2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   -0.8943    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7549   -1.3915   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432   -1.5401   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4493   -2.7197   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2924   -0.4620    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7408   -0.8152    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2663    1.4458    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2186    1.3810    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713    1.1738   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8210    2.7752   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3930    2.7474   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437    2.9570    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9571    3.5983   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8037    0.9145   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7350    0.0654   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2573   -1.0613   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6126    1.4474   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9406    0.3211   -2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2217    2.1426   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0752    2.9115    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2220    2.3030   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2481    1.4488    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9479   -0.6581    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0838   -0.4707    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0338   -0.9799    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9242    2.5139    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3248    1.8628    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6453    1.4420    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5048   -0.1983    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7969   -1.0183    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4505   -1.4645    0.9316 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  2  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  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  6
  2 32  1  0
 32 33  2  0
 34 33  1  6
 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
 29 21  1  0
 36 34  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
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  6
 27 77  1  0
 28 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 30 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  1
 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Neoxanthin, (trans)-isomer	MeSH
Neoxanthin	MeSH

Chemical Formula

C₄₀H₅₆O₄

Average Molecular Weight

600.8702

Monoisotopic Molecular Weight

600.41786028

IUPAC Name

(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4S,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-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

Traditional Name

(trans)-neoxanthin

CAS Registry Number

Not Available

SMILES

[H]C(=C=C1C(C)(C)C[C@]([H])(O)C[C@@]1(C)O)C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(\C)/C(/[H])=C(\[H])[C@@]12O[C@]1(C)C[C@@]([H])(O)CC2(C)C

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1

InChI Key

PGYAYSRVSAJXTE-FTLOKQSXSA-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
Tertiary alcohol
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

C40 isoprenoids (tetraterpenes) (C13431 )
Carotenoids (C13431 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302969)

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Herb and spice

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.85	ALOGPS
logP	6.69	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	194.03 m³·mol⁻¹	ChemAxon
Polarizability	74.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	265.125	32859911
AllCCS	[M+H-H2O]+	263.652	32859911
AllCCS	[M+Na]+	266.869	32859911
AllCCS	[M+NH4]+	266.481	32859911
AllCCS	[M-H]-	240.25	32859911
AllCCS	[M+Na-2H]-	244.851	32859911
AllCCS	[M+HCOO]-	250.034	32859911
DeepCCS	[M-2H]-	320.241	30932474
DeepCCS	[M+Na]+	294.216	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Neoxanthin 10V, Positive-QTOF	splash10-00lr-0001291000-3182e203a68c515d6a55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Neoxanthin 20V, Positive-QTOF	splash10-02cr-0221920000-38690bfbd04703cb9af0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Neoxanthin 40V, Positive-QTOF	splash10-01p9-1394310000-2cc8d5afd284c382306b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Neoxanthin 10V, Negative-QTOF	splash10-000t-0300090000-443389e01a5be8228352	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Neoxanthin 20V, Negative-QTOF	splash10-001j-0200190000-b6a19dc5634b7ed96e54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Neoxanthin 40V, Negative-QTOF	splash10-052k-1600390000-452d15111fa201e6baee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Neoxanthin 10V, Positive-QTOF	splash10-001j-0012390000-9ff807aadae250f50deb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Neoxanthin 20V, Positive-QTOF	splash10-05o1-1142971000-4d9355283b3ed4e12203	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Neoxanthin 40V, Positive-QTOF	splash10-00o3-2739410000-d6c02ec4b30318002b51	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Neoxanthin 10V, Negative-QTOF	splash10-0002-0100090000-55a4e5043b9179353ba8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Neoxanthin 20V, Negative-QTOF	splash10-0apj-1801190000-8d89966907ac5e0b03f0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-Neoxanthin 40V, Negative-QTOF	splash10-05nr-0829330000-2990cef91d1578f4860f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1589021

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for cis-Neoxanthin (HMDB0302969)

MOL for HMDB0302969 (cis-Neoxanthin)

3D MOL for HMDB0302969 (cis-Neoxanthin)

3D SDF for HMDB0302969 (cis-Neoxanthin)

3D-SDF for HMDB0302969 (cis-Neoxanthin)

PDB for HMDB0302969 (cis-Neoxanthin)

3D PDB for HMDB0302969 (cis-Neoxanthin)

SMILES for HMDB0302969 (cis-Neoxanthin)

INCHI for HMDB0302969 (cis-Neoxanthin)

Structure for HMDB0302969 (cis-Neoxanthin)

3D Structure for HMDB0302969 (cis-Neoxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra