Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:40:20 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033898

Secondary Accession Numbers

HMDB33898

Metabolite Identification

Common Name

Carthamin

Description

Carthamin belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Carthamin is found, on average, in the highest concentration within safflowers (Carthamus tinctorius). Carthamin has also been detected, but not quantified in, fats and oils and herbs and spices. This could make carthamin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Carthamin.

Structure

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


  Mrv0541 05061307252D          

 65 70  0  0  0  0            999 V2000
   -5.2668   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7699   -4.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1289   -4.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -2.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0670   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0249   -3.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3839   -3.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2600   -5.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1247   -5.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3625   -2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632   -8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3220   -4.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8318   -3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1247   -5.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8391   -6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0051   -6.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5380   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1563   -8.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102   -3.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1981   -6.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6461   -6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1507   -1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3559   -9.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3262   -1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1489   -9.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8890   -2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7424   -9.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8391   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5842   -7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1247   -3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9432   -7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2763   -3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5428   -8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8391   -3.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362   -7.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7498   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698   -9.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    1.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0868   -2.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5571   -7.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -5.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010   -5.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5879   -1.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624  -10.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9389   -1.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3485  -10.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0645   -2.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5354   -9.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6596   -4.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7772   -7.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8697   -2.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4952   -8.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6636   -3.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2795   -8.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1008   -3.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7497   -8.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 16  1  2  0  0  0  0
 16  2  1  0  0  0  0
 16  5  1  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 13  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 20  2  0  0  0  0
 37 21  1  0  0  0  0
 38 26  2  0  0  0  0
 39 27  2  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 42 38  1  0  0  0  0
 42 40  1  0  0  0  0
 43 37  1  0  0  0  0
 43 39  1  0  0  0  0
 43 41  1  0  0  0  0
 44 14  1  0  0  0  0
 45 15  1  0  0  0  0
 46 18  1  0  0  0  0
 47 19  1  0  0  0  0
 48 22  2  0  0  0  0
 49 23  2  0  0  0  0
 50 28  2  0  0  0  0
 51 29  2  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 55 33  1  0  0  0  0
 56 34  1  0  0  0  0
 57 35  1  0  0  0  0
 58 36  1  0  0  0  0
 59 37  2  0  0  0  0
 60 38  1  0  0  0  0
 61 39  1  0  0  0  0
 62 42  1  0  0  0  0
 63 43  1  0  0  0  0
 64 24  1  0  0  0  0
 64 40  1  0  0  0  0
 65 25  1  0  0  0  0
 65 41  1  0  0  0  0
M  END

HMDB0033898
     RDKit          3D
Carthamin
107112  0  0  0  0  0  0  0  0999 V2000
   -1.6074   -0.5346    2.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -0.8229    1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -1.3235    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -1.8052    2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932   -2.2565    3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -2.2180    5.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -2.6625    6.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -3.1522    6.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7679   -3.5911    7.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6083   -3.1944    4.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -2.7523    3.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -0.5238    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -0.5924   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -0.9859   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -0.2822   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -1.2506   -2.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    1.0319   -2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973    0.8399   -1.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5330    1.7481   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    3.1249   -1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4266    3.0136   -0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6432    1.7963   -3.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6722    2.6831   -3.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157    2.2649   -4.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596    2.1585   -5.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243    1.4103   -3.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    2.1564   -3.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.1798   -2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -0.2195   -3.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.0286   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -0.0425   -1.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.1276   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -0.2439   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.7630   -3.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -0.1409   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782    0.5229   -2.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -1.4826   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -2.0958   -2.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -3.2829   -2.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -3.9701   -4.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947   -4.1915   -3.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126   -4.2205   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -5.5135   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -3.7519   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -4.5814    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -2.3289   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -1.8836    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    0.7233   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    1.0220   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    1.1900    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    2.0447    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    2.3081    2.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    2.7013    2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    2.8386    2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5617    3.6234    2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071    4.2893    4.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932    5.0064    4.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    5.0635    4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284    5.7723    5.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    4.3935    3.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    3.6910    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    0.8752   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    1.3617    0.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -0.2213   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -0.1655    0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -1.3011    3.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -1.9331    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649   -1.8473    5.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -2.6270    7.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3566   -3.0156    7.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6075   -3.5735    4.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3297   -2.7929    2.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528   -0.2194    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -2.1526   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    1.7812   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    1.3826   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968    3.7475   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    3.5864   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3671    2.7721    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9322    0.7955   -3.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986    3.2721   -4.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    3.3203   -3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    2.7504   -5.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.5170   -4.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    2.6140   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.2173   -3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -0.1357   -4.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.3594   -2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -1.2390   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713   -3.1194   -3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -4.9501   -4.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -3.3066   -5.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -3.9127   -4.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -4.3303   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -6.1468   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -3.7991   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -5.1796    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -2.4878    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -2.5085    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    1.5702   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    3.2990    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162    2.3766    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    4.2847    4.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    5.5346    5.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924    6.7389    5.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8604    4.3969    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103    3.1693    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 35 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 50 62  1  0
 62 63  2  0
 30 64  1  0
 64 65  2  0
 11  5  1  0
 64 12  1  0
 26 17  1  0
 62 32  1  0
 46 37  1  0
 61 55  1  0
  3 66  1  0
  4 67  1  0
  6 68  1  0
  7 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 14 73  1  0
 16 74  1  0
 17 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 31 86  1  0
 34 87  1  0
 36 88  1  0
 37 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 49100  1  0
 53101  1  0
 54102  1  0
 56103  1  0
 57104  1  0
 59105  1  0
 60106  1  0
 61107  1  0
M  END


  Mrv0541 05061307252D          

 65 70  0  0  0  0            999 V2000
   -5.2668   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7699   -4.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1289   -4.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -2.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0670   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0249   -3.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3839   -3.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2600   -5.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1247   -5.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3625   -2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632   -8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3220   -4.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8318   -3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1247   -5.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8391   -6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0051   -6.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5380   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1563   -8.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102   -3.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1981   -6.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6461   -6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1507   -1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3559   -9.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3262   -1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1489   -9.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8890   -2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7424   -9.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8391   -4.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5842   -7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1247   -3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9432   -7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2763   -3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5428   -8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8391   -3.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362   -7.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7498   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698   -9.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    1.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0868   -2.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -3.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5571   -7.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -5.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010   -5.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5879   -1.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7624  -10.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9389   -1.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3485  -10.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0645   -2.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5354   -9.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6596   -4.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7772   -7.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8697   -2.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4952   -8.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6636   -3.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2795   -8.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1008   -3.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7497   -8.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 16  1  2  0  0  0  0
 16  2  1  0  0  0  0
 16  5  1  0  0  0  0
 17  3  2  0  0  0  0
 17  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 13  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 20  2  0  0  0  0
 37 21  1  0  0  0  0
 38 26  2  0  0  0  0
 39 27  2  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 42 38  1  0  0  0  0
 42 40  1  0  0  0  0
 43 37  1  0  0  0  0
 43 39  1  0  0  0  0
 43 41  1  0  0  0  0
 44 14  1  0  0  0  0
 45 15  1  0  0  0  0
 46 18  1  0  0  0  0
 47 19  1  0  0  0  0
 48 22  2  0  0  0  0
 49 23  2  0  0  0  0
 50 28  2  0  0  0  0
 51 29  2  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 55 33  1  0  0  0  0
 56 34  1  0  0  0  0
 57 35  1  0  0  0  0
 58 36  1  0  0  0  0
 59 37  2  0  0  0  0
 60 38  1  0  0  0  0
 61 39  1  0  0  0  0
 62 42  1  0  0  0  0
 63 43  1  0  0  0  0
 64 24  1  0  0  0  0
 64 40  1  0  0  0  0
 65 25  1  0  0  0  0
 65 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033898

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(\C=C2/C(=O)C(C(=O)\C=C\C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C2=O)C(=O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13+

> <INCHI_KEY>
WLYGSPLCNKYESI-CAMZRRETSA-N

> <FORMULA>
C43H42O22

> <MOLECULAR_WEIGHT>
910.7804

> <EXACT_MASS>
910.216773028

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
88.49953653139653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-({2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}methylidene)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-3.0343463539999993

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-0.11409944716186793

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8171211902290123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.667354409153412

> <JCHEM_POLAR_SURFACE_AREA>
407.26000000000005

> <JCHEM_REFRACTIVITY>
221.33750000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-({2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}methylidene)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033898
     RDKit          3D
Carthamin
107112  0  0  0  0  0  0  0  0999 V2000
   -1.6074   -0.5346    2.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -0.8229    1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -1.3235    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -1.8052    2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932   -2.2565    3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -2.2180    5.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -2.6625    6.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -3.1522    6.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7679   -3.5911    7.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6083   -3.1944    4.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -2.7523    3.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -0.5238    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -0.5924   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -0.9859   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -0.2822   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -1.2506   -2.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    1.0319   -2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973    0.8399   -1.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5330    1.7481   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    3.1249   -1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4266    3.0136   -0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6432    1.7963   -3.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6722    2.6831   -3.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157    2.2649   -4.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596    2.1585   -5.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243    1.4103   -3.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    2.1564   -3.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.1798   -2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -0.2195   -3.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.0286   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -0.0425   -1.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.1276   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -0.2439   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.7630   -3.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -0.1409   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782    0.5229   -2.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -1.4826   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -2.0958   -2.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -3.2829   -2.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -3.9701   -4.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947   -4.1915   -3.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126   -4.2205   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -5.5135   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -3.7519   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -4.5814    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -2.3289   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -1.8836    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    0.7233   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    1.0220   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    1.1900    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    2.0447    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    2.3081    2.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    2.7013    2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    2.8386    2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5617    3.6234    2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071    4.2893    4.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932    5.0064    4.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    5.0635    4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284    5.7723    5.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    4.3935    3.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    3.6910    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    0.8752   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    1.3617    0.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -0.2213   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -0.1655    0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -1.3011    3.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -1.9331    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649   -1.8473    5.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -2.6270    7.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3566   -3.0156    7.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6075   -3.5735    4.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3297   -2.7929    2.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528   -0.2194    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -2.1526   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    1.7812   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    1.3826   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968    3.7475   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    3.5864   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3671    2.7721    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9322    0.7955   -3.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986    3.2721   -4.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    3.3203   -3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    2.7504   -5.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.5170   -4.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    2.6140   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.2173   -3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -0.1357   -4.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.3594   -2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -1.2390   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713   -3.1194   -3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -4.9501   -4.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -3.3066   -5.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -3.9127   -4.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -4.3303   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -6.1468   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -3.7991   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -5.1796    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -2.4878    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -2.5085    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    1.5702   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    3.2990    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162    2.3766    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    4.2847    4.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    5.5346    5.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924    6.7389    5.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8604    4.3969    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103    3.1693    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 35 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 50 62  1  0
 62 63  2  0
 30 64  1  0
 64 65  2  0
 11  5  1  0
 64 12  1  0
 26 17  1  0
 62 32  1  0
 46 37  1  0
 61 55  1  0
  3 66  1  0
  4 67  1  0
  6 68  1  0
  7 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 14 73  1  0
 16 74  1  0
 17 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 31 86  1  0
 34 87  1  0
 36 88  1  0
 37 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 49100  1  0
 53101  1  0
 54102  1  0
 56103  1  0
 57104  1  0
 59105  1  0
 60106  1  0
 61107  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.831  -1.821   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.499  -1.821   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.970  -7.942   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -24.507  -8.766   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.165  -4.131   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.525 -10.551   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.831  -0.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.499  -0.281   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.446  -6.477   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -24.983  -7.301   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.499  -4.901   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -21.019 -10.871   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.166 -11.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.210  -4.707   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.878 -15.731   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.165  -2.591   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -23.001  -9.086   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.165   0.489   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -23.953  -6.157   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.166  -9.521   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.500 -11.831   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.499  -6.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -20.543 -12.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -19.671  -4.653   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.358 -16.156   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.832  -7.211   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.036 -12.656   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.832  -8.751   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -18.006 -11.511   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -18.948  -3.294   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.731 -17.650   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.409  -3.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.211 -18.074   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.593  -4.546   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.319 -17.005   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.500  -8.751   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.024 -13.296   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.166  -6.441   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -18.561 -14.120   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.316  -5.906   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.947 -15.510   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.500  -7.211   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -17.054 -14.441   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -21.933  -6.067   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.770 -16.801   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -11.165   2.029   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -24.429  -4.692   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -11.165  -7.211   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -21.573 -13.480   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -12.499  -9.521   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -18.482 -10.047   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -19.764  -1.987   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -12.623 -18.720   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -16.686  -1.880   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -15.584 -19.569   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -15.054  -4.492   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -17.799 -17.429   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -18.031  -8.591   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -14.517 -13.616   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -14.690  -4.977   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -19.591 -15.265   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -18.039  -7.158   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -17.322 -15.957   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -18.855  -5.959   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -14.466 -15.086   0.000  0.00  0.00           O+0
CONECT    1    7   16                                                       
CONECT    2    8   16                                                       
CONECT    3    9   17                                                       
CONECT    4   10   17                                                       
CONECT    5   11   16                                                       
CONECT    6   12   17                                                       
CONECT    7    1   18                                                       
CONECT    8    2   18                                                       
CONECT    9    3   19                                                       
CONECT   10    4   19                                                       
CONECT   11    5   22                                                       
CONECT   12    6   23                                                       
CONECT   13   20   21                                                       
CONECT   14   24   44                                                       
CONECT   15   25   45                                                       
CONECT   16    1    2    5                                                  
CONECT   17    3    4    6                                                  
CONECT   18    7    8   46                                                  
CONECT   19    9   10   47                                                  
CONECT   20   13   28   36                                                  
CONECT   21   13   29   37                                                  
CONECT   22   11   26   48                                                  
CONECT   23   12   27   49                                                  
CONECT   24   14   30   64                                                  
CONECT   25   15   31   65                                                  
CONECT   26   22   28   38                                                  
CONECT   27   23   29   39                                                  
CONECT   28   20   26   50                                                  
CONECT   29   21   27   51                                                  
CONECT   30   24   32   52                                                  
CONECT   31   25   33   53                                                  
CONECT   32   30   34   54                                                  
CONECT   33   31   35   55                                                  
CONECT   34   32   40   56                                                  
CONECT   35   33   41   57                                                  
CONECT   36   20   42   58                                                  
CONECT   37   21   43   59                                                  
CONECT   38   26   42   60                                                  
CONECT   39   27   43   61                                                  
CONECT   40   34   42   64                                                  
CONECT   41   35   43   65                                                  
CONECT   42   36   38   40   62                                             
CONECT   43   37   39   41   63                                             
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   42                                                            
CONECT   63   43                                                            
CONECT   64   24   40                                                       
CONECT   65   25   41                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

COMPND    HMDB0033898
HETATM    1  O1  UNL     1      -1.607  -0.535   2.431  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.771  -0.823   1.786  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.689  -1.324   2.726  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.884  -1.805   2.757  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.593  -2.257   3.979  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.057  -2.218   5.231  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.784  -2.662   6.346  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.060  -3.152   6.216  1.00  0.00           C  
HETATM    9  O2  UNL     1      -7.768  -3.591   7.341  1.00  0.00           O  
HETATM   10  C8  UNL     1      -7.608  -3.194   4.954  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.881  -2.752   3.860  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.661  -0.524   0.384  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.623  -0.592  -0.481  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.901  -0.986  -0.085  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.556  -0.282  -1.938  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.291  -1.251  -2.618  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.337   1.032  -2.137  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.597   0.840  -1.648  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.533   1.748  -2.073  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.334   3.125  -1.492  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.427   3.014  -0.086  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.643   1.796  -3.582  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.672   2.683  -3.900  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.316   2.265  -4.119  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.260   2.158  -5.511  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.224   1.410  -3.570  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.023   2.156  -3.702  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.207  -0.180  -2.445  1.00  0.00           C  
HETATM   29  O10 UNL     1      -1.994  -0.220  -3.681  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.047  -0.029  -1.537  1.00  0.00           C  
HETATM   31  C21 UNL     1       0.186  -0.043  -1.932  1.00  0.00           C  
HETATM   32  C22 UNL     1       1.454   0.128  -1.315  1.00  0.00           C  
HETATM   33  C23 UNL     1       2.526  -0.244  -2.052  1.00  0.00           C  
HETATM   34  O11 UNL     1       2.298  -0.763  -3.337  1.00  0.00           O  
HETATM   35  C24 UNL     1       3.892  -0.141  -1.618  1.00  0.00           C  
HETATM   36  O12 UNL     1       4.578   0.523  -2.717  1.00  0.00           O  
HETATM   37  C25 UNL     1       4.590  -1.483  -1.550  1.00  0.00           C  
HETATM   38  O13 UNL     1       4.385  -2.096  -2.796  1.00  0.00           O  
HETATM   39  C26 UNL     1       5.099  -3.283  -2.921  1.00  0.00           C  
HETATM   40  C27 UNL     1       4.551  -3.970  -4.180  1.00  0.00           C  
HETATM   41  O14 UNL     1       3.195  -4.192  -3.967  1.00  0.00           O  
HETATM   42  C28 UNL     1       4.913  -4.221  -1.771  1.00  0.00           C  
HETATM   43  O15 UNL     1       4.563  -5.513  -2.196  1.00  0.00           O  
HETATM   44  C29 UNL     1       3.850  -3.752  -0.803  1.00  0.00           C  
HETATM   45  O16 UNL     1       3.917  -4.581   0.320  1.00  0.00           O  
HETATM   46  C30 UNL     1       4.246  -2.329  -0.392  1.00  0.00           C  
HETATM   47  O17 UNL     1       3.261  -1.884   0.447  1.00  0.00           O  
HETATM   48  C31 UNL     1       4.161   0.723  -0.477  1.00  0.00           C  
HETATM   49  O18 UNL     1       5.488   1.022  -0.257  1.00  0.00           O  
HETATM   50  C32 UNL     1       3.225   1.190   0.295  1.00  0.00           C  
HETATM   51  C33 UNL     1       3.401   2.045   1.449  1.00  0.00           C  
HETATM   52  O19 UNL     1       2.229   2.308   2.051  1.00  0.00           O  
HETATM   53  C34 UNL     1       4.428   2.701   2.153  1.00  0.00           C  
HETATM   54  C35 UNL     1       5.712   2.839   2.054  1.00  0.00           C  
HETATM   55  C36 UNL     1       6.562   3.623   2.986  1.00  0.00           C  
HETATM   56  C37 UNL     1       6.107   4.289   4.077  1.00  0.00           C  
HETATM   57  C38 UNL     1       6.993   5.006   4.889  1.00  0.00           C  
HETATM   58  C39 UNL     1       8.329   5.064   4.620  1.00  0.00           C  
HETATM   59  O20 UNL     1       9.228   5.772   5.416  1.00  0.00           O  
HETATM   60  C40 UNL     1       8.807   4.393   3.516  1.00  0.00           C  
HETATM   61  C41 UNL     1       7.931   3.691   2.723  1.00  0.00           C  
HETATM   62  C42 UNL     1       1.800   0.875  -0.131  1.00  0.00           C  
HETATM   63  O21 UNL     1       0.956   1.362   0.653  1.00  0.00           O  
HETATM   64  C43 UNL     1      -1.277  -0.221  -0.105  1.00  0.00           C  
HETATM   65  O22 UNL     1      -0.359  -0.166   0.715  1.00  0.00           O  
HETATM   66  H1  UNL     1      -3.264  -1.301   3.800  1.00  0.00           H  
HETATM   67  H2  UNL     1      -5.410  -1.933   1.845  1.00  0.00           H  
HETATM   68  H3  UNL     1      -4.065  -1.847   5.402  1.00  0.00           H  
HETATM   69  H4  UNL     1      -5.347  -2.627   7.338  1.00  0.00           H  
HETATM   70  H5  UNL     1      -8.357  -3.016   7.905  1.00  0.00           H  
HETATM   71  H6  UNL     1      -8.607  -3.574   4.815  1.00  0.00           H  
HETATM   72  H7  UNL     1      -7.330  -2.793   2.872  1.00  0.00           H  
HETATM   73  H8  UNL     1      -5.453  -0.219   0.327  1.00  0.00           H  
HETATM   74  H9  UNL     1      -4.097  -2.153  -2.212  1.00  0.00           H  
HETATM   75  H10 UNL     1      -3.759   1.781  -1.506  1.00  0.00           H  
HETATM   76  H11 UNL     1      -7.533   1.383  -1.699  1.00  0.00           H  
HETATM   77  H12 UNL     1      -7.197   3.747  -1.804  1.00  0.00           H  
HETATM   78  H13 UNL     1      -5.382   3.586  -1.781  1.00  0.00           H  
HETATM   79  H14 UNL     1      -7.367   2.772   0.108  1.00  0.00           H  
HETATM   80  H15 UNL     1      -6.932   0.796  -3.951  1.00  0.00           H  
HETATM   81  H16 UNL     1      -7.299   3.272  -4.626  1.00  0.00           H  
HETATM   82  H17 UNL     1      -5.176   3.320  -3.788  1.00  0.00           H  
HETATM   83  H18 UNL     1      -4.506   2.750  -5.795  1.00  0.00           H  
HETATM   84  H19 UNL     1      -4.142   0.517  -4.222  1.00  0.00           H  
HETATM   85  H20 UNL     1      -2.814   2.614  -2.866  1.00  0.00           H  
HETATM   86  H21 UNL     1       0.200  -0.217  -3.082  1.00  0.00           H  
HETATM   87  H22 UNL     1       2.125  -0.136  -4.107  1.00  0.00           H  
HETATM   88  H23 UNL     1       5.532   0.359  -2.588  1.00  0.00           H  
HETATM   89  H24 UNL     1       5.693  -1.239  -1.535  1.00  0.00           H  
HETATM   90  H25 UNL     1       6.171  -3.119  -3.069  1.00  0.00           H  
HETATM   91  H26 UNL     1       5.051  -4.950  -4.329  1.00  0.00           H  
HETATM   92  H27 UNL     1       4.672  -3.307  -5.058  1.00  0.00           H  
HETATM   93  H28 UNL     1       2.695  -3.913  -4.768  1.00  0.00           H  
HETATM   94  H29 UNL     1       5.854  -4.330  -1.171  1.00  0.00           H  
HETATM   95  H30 UNL     1       5.313  -6.147  -2.072  1.00  0.00           H  
HETATM   96  H31 UNL     1       2.849  -3.799  -1.228  1.00  0.00           H  
HETATM   97  H32 UNL     1       3.147  -5.180   0.380  1.00  0.00           H  
HETATM   98  H33 UNL     1       5.163  -2.488   0.249  1.00  0.00           H  
HETATM   99  H34 UNL     1       3.216  -2.509   1.214  1.00  0.00           H  
HETATM  100  H35 UNL     1       5.958   1.570  -0.991  1.00  0.00           H  
HETATM  101  H36 UNL     1       4.071   3.299   3.094  1.00  0.00           H  
HETATM  102  H37 UNL     1       6.216   2.377   1.255  1.00  0.00           H  
HETATM  103  H38 UNL     1       5.064   4.285   4.348  1.00  0.00           H  
HETATM  104  H39 UNL     1       6.604   5.535   5.763  1.00  0.00           H  
HETATM  105  H40 UNL     1       9.392   6.739   5.177  1.00  0.00           H  
HETATM  106  H41 UNL     1       9.860   4.397   3.242  1.00  0.00           H  
HETATM  107  H42 UNL     1       8.310   3.169   1.861  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   66
CONECT    4    5   67
CONECT    5    6    6   11
CONECT    6    7   68
CONECT    7    8    8   69
CONECT    8    9   10
CONECT    9   70
CONECT   10   11   11   71
CONECT   11   72
CONECT   12   13   13   64
CONECT   13   14   15
CONECT   14   73
CONECT   15   16   17   28
CONECT   16   74
CONECT   17   18   26   75
CONECT   18   19
CONECT   19   20   22   76
CONECT   20   21   77   78
CONECT   21   79
CONECT   22   23   24   80
CONECT   23   81
CONECT   24   25   26   82
CONECT   25   83
CONECT   26   27   84
CONECT   27   85
CONECT   28   29   29   30
CONECT   30   31   31   64
CONECT   31   32   86
CONECT   32   33   33   62
CONECT   33   34   35
CONECT   34   87
CONECT   35   36   37   48
CONECT   36   88
CONECT   37   38   46   89
CONECT   38   39
CONECT   39   40   42   90
CONECT   40   41   91   92
CONECT   41   93
CONECT   42   43   44   94
CONECT   43   95
CONECT   44   45   46   96
CONECT   45   97
CONECT   46   47   98
CONECT   47   99
CONECT   48   49   50   50
CONECT   49  100
CONECT   50   51   62
CONECT   51   52   52   53
CONECT   53   54   54  101
CONECT   54   55  102
CONECT   55   56   56   61
CONECT   56   57  103
CONECT   57   58   58  104
CONECT   58   59   60
CONECT   59  105
CONECT   60   61   61  106
CONECT   61  107
CONECT   62   63   63
CONECT   64   65   65
END

HMDB0033898
     RDKit          3D
Carthamin
107112  0  0  0  0  0  0  0  0999 V2000
   -1.6074   -0.5346    2.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -0.8229    1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -1.3235    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -1.8052    2.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932   -2.2565    3.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -2.2180    5.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -2.6625    6.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -3.1522    6.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7679   -3.5911    7.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6083   -3.1944    4.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -2.7523    3.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -0.5238    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -0.5924   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014   -0.9859   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -0.2822   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -1.2506   -2.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    1.0319   -2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973    0.8399   -1.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5330    1.7481   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    3.1249   -1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4266    3.0136   -0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6432    1.7963   -3.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6722    2.6831   -3.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157    2.2649   -4.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596    2.1585   -5.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243    1.4103   -3.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    2.1564   -3.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067   -0.1798   -2.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -0.2195   -3.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.0286   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -0.0425   -1.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.1276   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -0.2439   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.7630   -3.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -0.1409   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782    0.5229   -2.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -1.4826   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -2.0958   -2.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -3.2829   -2.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -3.9701   -4.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947   -4.1915   -3.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126   -4.2205   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627   -5.5135   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -3.7519   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -4.5814    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -2.3289   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -1.8836    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    0.7233   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    1.0220   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    1.1900    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    2.0447    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    2.3081    2.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277    2.7013    2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    2.8386    2.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5617    3.6234    2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071    4.2893    4.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932    5.0064    4.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    5.0635    4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2284    5.7723    5.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    4.3935    3.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    3.6910    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    0.8752   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    1.3617    0.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -0.2213   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -0.1655    0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -1.3011    3.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -1.9331    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649   -1.8473    5.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474   -2.6270    7.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3566   -3.0156    7.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6075   -3.5735    4.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3297   -2.7929    2.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528   -0.2194    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -2.1526   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    1.7812   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    1.3826   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1968    3.7475   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    3.5864   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3671    2.7721    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9322    0.7955   -3.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986    3.2721   -4.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    3.3203   -3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    2.7504   -5.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422    0.5170   -4.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    2.6140   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.2173   -3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   -0.1357   -4.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.3594   -2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -1.2390   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1713   -3.1194   -3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -4.9501   -4.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723   -3.3066   -5.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -3.9127   -4.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -4.3303   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -6.1468   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -3.7991   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -5.1796    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629   -2.4878    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -2.5085    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    1.5702   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    3.2990    3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162    2.3766    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    4.2847    4.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    5.5346    5.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924    6.7389    5.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8604    4.3969    3.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103    3.1693    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 35 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 50 62  1  0
 62 63  2  0
 30 64  1  0
 64 65  2  0
 11  5  1  0
 64 12  1  0
 26 17  1  0
 62 32  1  0
 46 37  1  0
 61 55  1  0
  3 66  1  0
  4 67  1  0
  6 68  1  0
  7 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 14 73  1  0
 16 74  1  0
 17 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 31 86  1  0
 34 87  1  0
 36 88  1  0
 37 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 49100  1  0
 53101  1  0
 54102  1  0
 56103  1  0
 57104  1  0
 59105  1  0
 60106  1  0
 61107  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
C.I. natural red 26	HMDB
Carthamine	HMDB

Chemical Formula

C₄₃H₄₂O₂₂

Average Molecular Weight

910.7804

Monoisotopic Molecular Weight

910.216773028

IUPAC Name

(2E)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-({2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}methylidene)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

Traditional Name

CAS Registry Number

36338-96-2

SMILES

OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(\C=C2/C(=O)C(C(=O)\C=C\C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C2=O)C(=O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

InChI Identifier

InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13+

InChI Key

WLYGSPLCNKYESI-CAMZRRETSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
C-glycosyl compound
Glycosyl compound
M-benzoquinone
O-quinomethane
Quinomethane
Quinone
Styrene
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Acyloin
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Tertiary alcohol
Vinylogous acid
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Ether
Enol
Primary alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033898)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033898)

Source

Endogenous

Endogenous (HMDB: HMDB0033898)

Plant

Plant (HMDB: HMDB0033898)

Exogenous

Food

Food (HMDB: HMDB0033898)

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0033898)

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

dye (HMDB: HMDB0033898)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033898)

Emulsifier (HMDB: HMDB0033898)

Biological role

Membrane stabilizer (HMDB: HMDB0033898)

Nutrient

Nutrient (HMDB: HMDB0033898)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	228 - 230 °C	Not Available
Boiling Point	906.00 to 907.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	6.921 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	-3	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-0.82	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	407.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	221.34 m³·mol⁻¹	ChemAxon
Polarizability	88.5 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M+H]+	286.716	30932474
DeepCCS	[M-H]-	284.864	30932474
DeepCCS	[M-2H]-	318.896	30932474
DeepCCS	[M+Na]+	292.917	30932474
AllCCS	[M+H]+	285.7	32859911
AllCCS	[M+H-H2O]+	285.8	32859911
AllCCS	[M+NH4]+	285.6	32859911
AllCCS	[M+Na]+	285.6	32859911
AllCCS	[M-H]-	295.6	32859911
AllCCS	[M+Na-2H]-	301.1	32859911
AllCCS	[M+HCOO]-	307.2	32859911

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 - Carthamin 10V, Positive-QTOF	splash10-03dl-0200210497-3bcc6df9bdc0fdb40e1c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamin 20V, Positive-QTOF	splash10-01oy-1800300391-16d921ffdfa96b1708b2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamin 40V, Positive-QTOF	splash10-054t-0416231790-566ca0899aebe4bb9d01	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamin 10V, Negative-QTOF	splash10-052b-0100043924-2c0f6046bff1e065d31a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamin 20V, Negative-QTOF	splash10-03k9-4900001110-a243edc801f0ed687962	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamin 40V, Negative-QTOF	splash10-01po-8900000010-0283abecf3d7c8db7fee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamin 10V, Negative-QTOF	splash10-0a4i-0001000957-e6bbb8d8eca7a19aa019	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamin 20V, Negative-QTOF	splash10-056u-3100011920-8d94f11dc15deb4941d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamin 40V, Negative-QTOF	splash10-05mk-2910066710-7bf8742df1d8c542ac7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamin 10V, Positive-QTOF	splash10-01ox-0100000769-0a885f846a0d2ec3850d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamin 20V, Positive-QTOF	splash10-001i-3500009631-1e754b859ef6efee9c57	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carthamin 40V, Positive-QTOF	splash10-040r-7602007921-3cc93606ee1db21ccd5b	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carthamin

METLIN ID

Not Available

PubChem Compound

137185914

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1607411

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hiramatsu M, Takahashi T, Komatsu M, Kido T, Kasahara Y: Antioxidant and neuroprotective activities of Mogami-benibana (safflower, Carthamus tinctorius Linne). Neurochem Res. 2009 Apr;34(4):795-805. doi: 10.1007/s11064-008-9884-5. Epub 2008 Dec 12. [PubMed:19082884 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Carthamin (HMDB0033898)

MOL for HMDB0033898 (Carthamin)

3D MOL for HMDB0033898 (Carthamin)

3D SDF for HMDB0033898 (Carthamin)

3D-SDF for HMDB0033898 (Carthamin)

PDB for HMDB0033898 (Carthamin)

3D PDB for HMDB0033898 (Carthamin)

SMILES for HMDB0033898 (Carthamin)

INCHI for HMDB0033898 (Carthamin)

Structure for HMDB0033898 (Carthamin)

3D Structure for HMDB0033898 (Carthamin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra