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 17:46:28 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031914

Secondary Accession Numbers

HMDB31914

Metabolite Identification

Common Name

Anhydrosafflor Yellow B

Description

Anhydrosafflor Yellow B 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. Anhydrosafflor Yellow B has been detected, but not quantified in, fats and oils and safflowers (Carthamus tinctorius). This could make anhydrosafflor yellow b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Anhydrosafflor Yellow B.

Structure

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


  Mrv0541 05061306132D          

 74 80  0  0  0  0            999 V2000
    2.9682    6.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -3.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063    7.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    3.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    4.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -2.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    4.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    3.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    3.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -3.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    8.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    3.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    4.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -3.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    5.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026   -1.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    4.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    4.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    2.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    3.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291   -1.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    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 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 33 28  1  0  0  0  0
 34 26  1  0  0  0  0
 34 29  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 30  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 27  1  0  0  0  0
 40 37  1  0  0  0  0
 41 25  2  0  0  0  0
 42 26  2  0  0  0  0
 43 28  2  0  0  0  0
 44 29  2  0  0  0  0
 45 38  1  0  0  0  0
 46 39  1  0  0  0  0
 47 41  1  0  0  0  0
 47 43  1  0  0  0  0
 47 45  1  0  0  0  0
 48 42  1  0  0  0  0
 48 44  1  0  0  0  0
 48 46  1  0  0  0  0
 49 13  1  0  0  0  0
 50 14  1  0  0  0  0
 51 15  1  0  0  0  0
 52 18  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  2  0  0  0  0
 55 21  2  0  0  0  0
 56 22  1  0  0  0  0
 57 30  1  0  0  0  0
 58 31  1  0  0  0  0
 59 32  1  0  0  0  0
 60 33  2  0  0  0  0
 61 34  2  0  0  0  0
 62 35  1  0  0  0  0
 63 36  1  0  0  0  0
 64 37  1  0  0  0  0
 65 38  1  0  0  0  0
 66 39  1  0  0  0  0
 67 41  1  0  0  0  0
 68 42  1  0  0  0  0
 69 43  1  0  0  0  0
 70 47  1  0  0  0  0
 71 48  1  0  0  0  0
 72 23  1  0  0  0  0
 72 45  1  0  0  0  0
 73 24  1  0  0  0  0
 73 46  1  0  0  0  0
 74 40  1  0  0  0  0
 74 44  1  0  0  0  0
M  END

HMDB0031914
     RDKit          3D
Anhydrosafflor Yellow B
126132  0  0  0  0  0  0  0  0999 V2000
   -1.9708   -0.0356    2.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    0.1508    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292    0.6762    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    0.9790    2.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1857    1.5410    3.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5075    1.8217    3.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3268    2.3526    4.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962    2.6027    5.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6097    3.1347    6.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4798    2.3263    6.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710    1.7909    5.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951   -0.2705    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -0.1900   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006    0.3668   -0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -0.6574   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -1.7187   -1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    0.4304   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    1.0091   -2.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    2.2033   -3.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    3.1848   -2.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416    3.6050   -1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    1.8947   -4.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862    2.4513   -5.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    0.3918   -4.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    0.0836   -6.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.1374   -4.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.2395   -4.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -1.1944   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -1.5912   -3.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -1.3484   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -1.8970   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -0.9680   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.6877   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -3.0119   -1.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -3.2052   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -3.7152    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -4.8216    0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -4.4823    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -3.7906    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -5.0803    2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -4.1591    3.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -6.0355    2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -6.7742    3.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.0467   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -0.9829   -2.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -1.7429   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467   -0.8897   -0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -1.3074    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9927   -1.2009    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2318   -1.9535   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586   -2.6671    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   -2.6880    2.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -3.6358    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331   -4.2449   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713   -3.0104   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -3.9322   -1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    0.4019   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    0.9370   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    1.1571   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    2.5306   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    2.9690   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    3.6172   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    3.8434   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1429    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    6.2172    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228    7.4206    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771    7.5527    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236    8.7410    1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.4530    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513    5.2640    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.4408   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    1.1281   -0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.8776    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -1.0126    1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.9055    3.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262    0.7997    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517    1.6330    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3598    2.5591    4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5787    3.3382    6.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745    2.5265    7.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    1.6104    5.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    1.3899   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -2.3393   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    1.2245   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885    2.6696   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556    4.1035   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590    2.8593   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    3.6923   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    2.2490   -5.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    3.0987   -5.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810   -0.1244   -4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -0.4208   -6.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -1.2313   -4.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    1.0317   -4.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -2.5921   -3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -1.9073   -2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -4.0262   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -3.0744    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -4.4366    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -5.3716    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -4.2301    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -5.7018    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -3.7173    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -5.4774    2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -6.7383    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -6.4077    3.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -0.8145   -3.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -1.9061    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966   -0.5883    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963   -0.1286   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6980   -1.5428    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -1.4659   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597   -3.0228    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -3.4835    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -4.4803    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -5.1250   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -2.6858   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557   -4.8652   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    1.0661    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    4.5844    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    3.0956   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    6.2388    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576    8.2831    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    8.9217    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692    6.5366    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296    4.4007   -0.1985 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  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 33 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 44 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 67 69  1  0
 69 70  2  0
 59 71  1  0
 71 72  2  0
 30 73  1  0
 73 74  2  0
 11  5  1  0
 73 12  1  0
 26 17  1  0
 35 31  1  0
 55 46  1  0
 70 64  1  0
 71 32  1  0
  3 75  1  0
  4 76  1  0
  6 77  1  0
  7 78  1  0
  9 79  1  0
 10 80  1  0
 11 81  1  0
 14 82  1  0
 16 83  1  0
 17 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 22 89  1  0
 23 90  1  0
 24 91  1  0
 25 92  1  0
 26 93  1  0
 27 94  1  0
 29 95  1  0
 31 96  1  0
 35 97  1  0
 36 98  1  0
 37 99  1  0
 38100  1  0
 39101  1  0
 40102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 43106  1  0
 45107  1  0
 46108  1  0
 48109  1  0
 49110  1  0
 49111  1  0
 50112  1  0
 51113  1  0
 52114  1  0
 53115  1  0
 54116  1  0
 55117  1  0
 56118  1  0
 58119  1  0
 62120  1  0
 63121  1  0
 65122  1  0
 66123  1  0
 68124  1  0
 69125  1  0
 70126  1  0
M  END


  Mrv0541 05061306132D          

 74 80  0  0  0  0            999 V2000
    2.9682    6.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -3.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063    7.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    3.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    4.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -2.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    4.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    3.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    3.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -3.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    8.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    3.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    4.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -3.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    5.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026   -1.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    4.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    4.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    2.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    3.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291   -1.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    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 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 33 28  1  0  0  0  0
 34 26  1  0  0  0  0
 34 29  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 30  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 27  1  0  0  0  0
 40 37  1  0  0  0  0
 41 25  2  0  0  0  0
 42 26  2  0  0  0  0
 43 28  2  0  0  0  0
 44 29  2  0  0  0  0
 45 38  1  0  0  0  0
 46 39  1  0  0  0  0
 47 41  1  0  0  0  0
 47 43  1  0  0  0  0
 47 45  1  0  0  0  0
 48 42  1  0  0  0  0
 48 44  1  0  0  0  0
 48 46  1  0  0  0  0
 49 13  1  0  0  0  0
 50 14  1  0  0  0  0
 51 15  1  0  0  0  0
 52 18  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  2  0  0  0  0
 55 21  2  0  0  0  0
 56 22  1  0  0  0  0
 57 30  1  0  0  0  0
 58 31  1  0  0  0  0
 59 32  1  0  0  0  0
 60 33  2  0  0  0  0
 61 34  2  0  0  0  0
 62 35  1  0  0  0  0
 63 36  1  0  0  0  0
 64 37  1  0  0  0  0
 65 38  1  0  0  0  0
 66 39  1  0  0  0  0
 67 41  1  0  0  0  0
 68 42  1  0  0  0  0
 69 43  1  0  0  0  0
 70 47  1  0  0  0  0
 71 48  1  0  0  0  0
 72 23  1  0  0  0  0
 72 45  1  0  0  0  0
 73 24  1  0  0  0  0
 73 46  1  0  0  0  0
 74 40  1  0  0  0  0
 74 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031914

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)C(O)C1OC2=C(C1C1=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(=O)\C=C\C3=CC=C(O)C=C3)C1=O)C(=O)C(C(=O)\C=C\C1=CC=C(O)C=C1)=C(O)C2(O)C1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-53,56-59,62-71H,13-15H2/b11-5+,12-6+

> <INCHI_KEY>
LBOXAMKXVULZTI-YDWXAUTNSA-N

> <FORMULA>
C48H52O26

> <MOLECULAR_WEIGHT>
1044.9109

> <EXACT_MASS>
1044.274681836

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
100.33739538184193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-(1,2,3,4-tetrahydroxybutyl)-3-{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}-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,7-tetrahydro-1-benzofuran-4-one

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-8.833894291173648

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.9666943371943706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.126384979857105

> <JCHEM_PKA_STRONGEST_BASIC>
-4.426966915348685

> <JCHEM_POLAR_SURFACE_AREA>
480.34000000000015

> <JCHEM_REFRACTIVITY>
249.22500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-(1,2,3,4-tetrahydroxybutyl)-3-{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}-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031914
     RDKit          3D
Anhydrosafflor Yellow B
126132  0  0  0  0  0  0  0  0999 V2000
   -1.9708   -0.0356    2.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    0.1508    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292    0.6762    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    0.9790    2.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1857    1.5410    3.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5075    1.8217    3.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3268    2.3526    4.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962    2.6027    5.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6097    3.1347    6.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4798    2.3263    6.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710    1.7909    5.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951   -0.2705    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -0.1900   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006    0.3668   -0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -0.6574   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -1.7187   -1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    0.4304   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    1.0091   -2.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    2.2033   -3.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    3.1848   -2.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416    3.6050   -1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    1.8947   -4.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862    2.4513   -5.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    0.3918   -4.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    0.0836   -6.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.1374   -4.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.2395   -4.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -1.1944   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -1.5912   -3.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -1.3484   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -1.8970   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -0.9680   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.6877   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -3.0119   -1.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -3.2052   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -3.7152    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -4.8216    0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -4.4823    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -3.7906    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -5.0803    2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -4.1591    3.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -6.0355    2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -6.7742    3.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.0467   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -0.9829   -2.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -1.7429   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467   -0.8897   -0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -1.3074    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9927   -1.2009    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2318   -1.9535   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586   -2.6671    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   -2.6880    2.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -3.6358    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331   -4.2449   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713   -3.0104   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -3.9322   -1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    0.4019   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    0.9370   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    1.1571   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    2.5306   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    2.9690   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    3.6172   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    3.8434   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1429    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    6.2172    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228    7.4206    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771    7.5527    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236    8.7410    1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.4530    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513    5.2640    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.4408   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    1.1281   -0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.8776    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -1.0126    1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.9055    3.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262    0.7997    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517    1.6330    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3598    2.5591    4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5787    3.3382    6.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745    2.5265    7.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    1.6104    5.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    1.3899   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -2.3393   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    1.2245   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885    2.6696   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556    4.1035   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590    2.8593   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    3.6923   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    2.2490   -5.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    3.0987   -5.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810   -0.1244   -4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -0.4208   -6.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -1.2313   -4.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    1.0317   -4.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -2.5921   -3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -1.9073   -2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -4.0262   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -3.0744    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -4.4366    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -5.3716    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -4.2301    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -5.7018    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -3.7173    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -5.4774    2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -6.7383    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -6.4077    3.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -0.8145   -3.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -1.9061    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966   -0.5883    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963   -0.1286   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6980   -1.5428    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -1.4659   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597   -3.0228    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -3.4835    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -4.4803    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -5.1250   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -2.6858   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557   -4.8652   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    1.0661    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    4.5844    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    3.0956   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    6.2388    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576    8.2831    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    8.9217    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692    6.5366    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296    4.4007   -0.1985 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  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 33 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 44 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 67 69  1  0
 69 70  2  0
 59 71  1  0
 71 72  2  0
 30 73  1  0
 73 74  2  0
 11  5  1  0
 73 12  1  0
 26 17  1  0
 35 31  1  0
 55 46  1  0
 70 64  1  0
 71 32  1  0
  3 75  1  0
  4 76  1  0
  6 77  1  0
  7 78  1  0
  9 79  1  0
 10 80  1  0
 11 81  1  0
 14 82  1  0
 16 83  1  0
 17 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 22 89  1  0
 23 90  1  0
 24 91  1  0
 25 92  1  0
 26 93  1  0
 27 94  1  0
 29 95  1  0
 31 96  1  0
 35 97  1  0
 36 98  1  0
 37 99  1  0
 38100  1  0
 39101  1  0
 40102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 43106  1  0
 45107  1  0
 46108  1  0
 48109  1  0
 49110  1  0
 49111  1  0
 50112  1  0
 51113  1  0
 52114  1  0
 53115  1  0
 54116  1  0
 55117  1  0
 56118  1  0
 58119  1  0
 62120  1  0
 63121  1  0
 65122  1  0
 66123  1  0
 68124  1  0
 69125  1  0
 70126  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       5.541  12.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.004  11.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.123   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.986   9.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.065  13.917   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.528  13.093   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.456   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.956   8.699   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.203  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.389   6.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.935  -6.101   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.510  11.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.789   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.558  14.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.456   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.431   7.234   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.942   6.718   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.751  -4.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.401   6.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.675   8.235   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.290  -4.849   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.877   4.625   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.228   8.762   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.106  -3.543   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.048   7.772   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.383  -2.183   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.895   6.410   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.340   3.801   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.315   6.255   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.844  -2.130   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.864   5.265   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.743  -1.897   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.569   7.182   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.657  -7.461   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.083  15.702   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      16.790  -0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.938   6.914   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.203   0.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.877  -1.897   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -3.855   9.225   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.013  -6.209   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.383   4.305   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.960  10.278   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.645  -3.597   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.107   2.104   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.289   8.684   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.199  -0.878   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       1.895   7.950   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.961  -0.045   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.200   2.876   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -0.616   4.841   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       5.398  -2.130   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -1.763   5.728   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.028  -3.436   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       3.322  -0.476   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   20                                                       
CONECT   12    6   21                                                       
CONECT   13   22   49                                                       
CONECT   14   23   50                                                       
CONECT   15   24   51                                                       
CONECT   16    1    2    5                                                  
CONECT   17    3    4    6                                                  
CONECT   18    7    8   52                                                  
CONECT   19    9   10   53                                                  
CONECT   20   11   25   54                                                  
CONECT   21   12   26   55                                                  
CONECT   22   13   30   56                                                  
CONECT   23   14   31   72                                                  
CONECT   24   15   32   73                                                  
CONECT   25   20   33   41                                                  
CONECT   26   21   34   42                                                  
CONECT   27   28   29   40                                                  
CONECT   28   27   33   43                                                  
CONECT   29   27   34   44                                                  
CONECT   30   22   37   57                                                  
CONECT   31   23   35   58                                                  
CONECT   32   24   36   59                                                  
CONECT   33   25   28   60                                                  
CONECT   34   26   29   61                                                  
CONECT   35   31   38   62                                                  
CONECT   36   32   39   63                                                  
CONECT   37   30   40   64                                                  
CONECT   38   35   45   65                                                  
CONECT   39   36   46   66                                                  
CONECT   40   27   37   74                                                  
CONECT   41   25   47   67                                                  
CONECT   42   26   48   68                                                  
CONECT   43   28   47   69                                                  
CONECT   44   29   48   74                                                  
CONECT   45   38   47   72                                                  
CONECT   46   39   48   73                                                  
CONECT   47   41   43   45   70                                             
CONECT   48   42   44   46   71                                             
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   41                                                            
CONECT   68   42                                                            
CONECT   69   43                                                            
CONECT   70   47                                                            
CONECT   71   48                                                            
CONECT   72   23   45                                                       
CONECT   73   24   46                                                       
CONECT   74   40   44                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  160    0
END

COMPND    HMDB0031914
HETATM    1  O1  UNL     1      -1.971  -0.036   2.720  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.160   0.151   2.062  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.129   0.676   2.918  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.375   0.979   2.829  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.186   1.541   3.921  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.507   1.822   3.692  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.327   2.353   4.682  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.796   2.603   5.925  1.00  0.00           C  
HETATM    9  O2  UNL     1      -8.610   3.135   6.925  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.480   2.326   6.162  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.671   1.791   5.149  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.995  -0.271   0.689  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.847  -0.190  -0.272  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.101   0.367  -0.045  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.616  -0.657  -1.659  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.561  -1.719  -1.813  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.950   0.430  -2.660  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.206   1.009  -2.435  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.182   2.203  -3.177  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.232   3.185  -2.782  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.142   3.605  -1.461  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.213   1.895  -4.664  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.086   2.451  -5.260  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.167   0.392  -4.858  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.896   0.084  -6.195  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.945  -0.137  -4.069  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.857   0.239  -4.819  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.300  -1.194  -1.929  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.000  -1.591  -3.251  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.329  -1.348  -1.008  1.00  0.00           C  
HETATM   31  C21 UNL     1      -0.070  -1.897  -1.460  1.00  0.00           C  
HETATM   32  C22 UNL     1       1.063  -0.968  -1.162  1.00  0.00           C  
HETATM   33  C23 UNL     1       2.155  -1.688  -1.205  1.00  0.00           C  
HETATM   34  O11 UNL     1       1.855  -3.012  -1.335  1.00  0.00           O  
HETATM   35  C24 UNL     1       0.457  -3.205  -1.065  1.00  0.00           C  
HETATM   36  C25 UNL     1       0.405  -3.715   0.319  1.00  0.00           C  
HETATM   37  O12 UNL     1       1.381  -4.822   0.335  1.00  0.00           O  
HETATM   38  C26 UNL     1      -0.839  -4.482   0.699  1.00  0.00           C  
HETATM   39  O13 UNL     1      -2.018  -3.791   0.665  1.00  0.00           O  
HETATM   40  C27 UNL     1      -0.665  -5.080   2.073  1.00  0.00           C  
HETATM   41  O14 UNL     1      -0.625  -4.159   3.106  1.00  0.00           O  
HETATM   42  C28 UNL     1       0.474  -6.035   2.228  1.00  0.00           C  
HETATM   43  O15 UNL     1       0.289  -6.774   3.435  1.00  0.00           O  
HETATM   44  C29 UNL     1       3.491  -1.047  -1.114  1.00  0.00           C  
HETATM   45  O16 UNL     1       4.069  -0.983  -2.426  1.00  0.00           O  
HETATM   46  C30 UNL     1       4.494  -1.743  -0.261  1.00  0.00           C  
HETATM   47  O17 UNL     1       5.647  -0.890  -0.237  1.00  0.00           O  
HETATM   48  C31 UNL     1       6.555  -1.307   0.692  1.00  0.00           C  
HETATM   49  C32 UNL     1       7.993  -1.201   0.200  1.00  0.00           C  
HETATM   50  O18 UNL     1       8.232  -1.954  -0.927  1.00  0.00           O  
HETATM   51  C33 UNL     1       6.359  -2.667   1.262  1.00  0.00           C  
HETATM   52  O19 UNL     1       5.532  -2.688   2.384  1.00  0.00           O  
HETATM   53  C34 UNL     1       5.936  -3.636   0.210  1.00  0.00           C  
HETATM   54  O20 UNL     1       7.033  -4.245  -0.434  1.00  0.00           O  
HETATM   55  C35 UNL     1       5.071  -3.010  -0.873  1.00  0.00           C  
HETATM   56  O21 UNL     1       4.200  -3.932  -1.322  1.00  0.00           O  
HETATM   57  C36 UNL     1       3.431   0.402  -0.730  1.00  0.00           C  
HETATM   58  O22 UNL     1       4.665   0.937  -0.423  1.00  0.00           O  
HETATM   59  C37 UNL     1       2.374   1.157  -0.654  1.00  0.00           C  
HETATM   60  C38 UNL     1       2.314   2.531  -0.313  1.00  0.00           C  
HETATM   61  O23 UNL     1       1.027   2.969  -0.191  1.00  0.00           O  
HETATM   62  C39 UNL     1       3.161   3.617  -0.058  1.00  0.00           C  
HETATM   63  C40 UNL     1       4.432   3.843  -0.099  1.00  0.00           C  
HETATM   64  C41 UNL     1       5.068   5.143   0.248  1.00  0.00           C  
HETATM   65  C42 UNL     1       4.355   6.217   0.660  1.00  0.00           C  
HETATM   66  C43 UNL     1       5.023   7.421   0.961  1.00  0.00           C  
HETATM   67  C44 UNL     1       6.377   7.553   0.853  1.00  0.00           C  
HETATM   68  O24 UNL     1       7.024   8.741   1.151  1.00  0.00           O  
HETATM   69  C45 UNL     1       7.089   6.453   0.433  1.00  0.00           C  
HETATM   70  C46 UNL     1       6.451   5.264   0.134  1.00  0.00           C  
HETATM   71  C47 UNL     1       1.077   0.441  -0.893  1.00  0.00           C  
HETATM   72  O25 UNL     1       0.009   1.128  -0.848  1.00  0.00           O  
HETATM   73  C48 UNL     1      -1.679  -0.878   0.312  1.00  0.00           C  
HETATM   74  O26 UNL     1      -0.765  -1.013   1.176  1.00  0.00           O  
HETATM   75  H1  UNL     1      -3.733   0.906   3.972  1.00  0.00           H  
HETATM   76  H2  UNL     1      -5.926   0.800   1.924  1.00  0.00           H  
HETATM   77  H3  UNL     1      -7.952   1.633   2.713  1.00  0.00           H  
HETATM   78  H4  UNL     1      -9.360   2.559   4.461  1.00  0.00           H  
HETATM   79  H5  UNL     1      -9.579   3.338   6.755  1.00  0.00           H  
HETATM   80  H6  UNL     1      -6.074   2.526   7.141  1.00  0.00           H  
HETATM   81  H7  UNL     1      -4.660   1.610   5.432  1.00  0.00           H  
HETATM   82  H8  UNL     1      -5.197   1.390  -0.189  1.00  0.00           H  
HETATM   83  H9  UNL     1      -4.407  -2.339  -1.034  1.00  0.00           H  
HETATM   84  H10 UNL     1      -3.197   1.224  -2.612  1.00  0.00           H  
HETATM   85  H11 UNL     1      -4.188   2.670  -2.914  1.00  0.00           H  
HETATM   86  H12 UNL     1      -6.056   4.104  -3.406  1.00  0.00           H  
HETATM   87  H13 UNL     1      -7.259   2.859  -3.036  1.00  0.00           H  
HETATM   88  H14 UNL     1      -5.154   3.692  -1.278  1.00  0.00           H  
HETATM   89  H15 UNL     1      -6.140   2.249  -5.126  1.00  0.00           H  
HETATM   90  H16 UNL     1      -4.278   3.099  -5.967  1.00  0.00           H  
HETATM   91  H17 UNL     1      -6.081  -0.124  -4.572  1.00  0.00           H  
HETATM   92  H18 UNL     1      -5.623  -0.421  -6.631  1.00  0.00           H  
HETATM   93  H19 UNL     1      -4.052  -1.231  -4.052  1.00  0.00           H  
HETATM   94  H20 UNL     1      -2.390   1.032  -4.503  1.00  0.00           H  
HETATM   95  H21 UNL     1      -1.931  -2.592  -3.384  1.00  0.00           H  
HETATM   96  H22 UNL     1      -0.061  -1.907  -2.611  1.00  0.00           H  
HETATM   97  H23 UNL     1       0.094  -4.026  -1.794  1.00  0.00           H  
HETATM   98  H24 UNL     1       0.815  -3.074   1.083  1.00  0.00           H  
HETATM   99  H25 UNL     1       2.258  -4.437   0.466  1.00  0.00           H  
HETATM  100  H26 UNL     1      -0.966  -5.372   0.012  1.00  0.00           H  
HETATM  101  H27 UNL     1      -2.713  -4.230   0.146  1.00  0.00           H  
HETATM  102  H28 UNL     1      -1.630  -5.702   2.269  1.00  0.00           H  
HETATM  103  H29 UNL     1       0.243  -3.717   3.204  1.00  0.00           H  
HETATM  104  H30 UNL     1       1.445  -5.477   2.415  1.00  0.00           H  
HETATM  105  H31 UNL     1       0.599  -6.738   1.419  1.00  0.00           H  
HETATM  106  H32 UNL     1      -0.469  -6.408   3.940  1.00  0.00           H  
HETATM  107  H33 UNL     1       3.319  -0.814  -3.069  1.00  0.00           H  
HETATM  108  H34 UNL     1       4.084  -1.906   0.731  1.00  0.00           H  
HETATM  109  H35 UNL     1       6.497  -0.588   1.563  1.00  0.00           H  
HETATM  110  H36 UNL     1       8.196  -0.129  -0.080  1.00  0.00           H  
HETATM  111  H37 UNL     1       8.698  -1.543   0.995  1.00  0.00           H  
HETATM  112  H38 UNL     1       8.730  -1.466  -1.626  1.00  0.00           H  
HETATM  113  H39 UNL     1       7.360  -3.023   1.650  1.00  0.00           H  
HETATM  114  H40 UNL     1       4.933  -3.483   2.349  1.00  0.00           H  
HETATM  115  H41 UNL     1       5.396  -4.480   0.711  1.00  0.00           H  
HETATM  116  H42 UNL     1       7.252  -5.125  -0.057  1.00  0.00           H  
HETATM  117  H43 UNL     1       5.708  -2.686  -1.739  1.00  0.00           H  
HETATM  118  H44 UNL     1       4.456  -4.865  -1.213  1.00  0.00           H  
HETATM  119  H45 UNL     1       4.914   1.066   0.572  1.00  0.00           H  
HETATM  120  H46 UNL     1       2.619   4.584   0.287  1.00  0.00           H  
HETATM  121  H47 UNL     1       5.095   3.096  -0.442  1.00  0.00           H  
HETATM  122  H48 UNL     1       3.286   6.239   0.786  1.00  0.00           H  
HETATM  123  H49 UNL     1       4.458   8.283   1.291  1.00  0.00           H  
HETATM  124  H50 UNL     1       7.351   8.922   2.082  1.00  0.00           H  
HETATM  125  H51 UNL     1       8.169   6.537   0.340  1.00  0.00           H  
HETATM  126  H52 UNL     1       7.030   4.401  -0.198  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   75
CONECT    4    5   76
CONECT    5    6    6   11
CONECT    6    7   77
CONECT    7    8    8   78
CONECT    8    9   10
CONECT    9   79
CONECT   10   11   11   80
CONECT   11   81
CONECT   12   13   13   73
CONECT   13   14   15
CONECT   14   82
CONECT   15   16   17   28
CONECT   16   83
CONECT   17   18   26   84
CONECT   18   19
CONECT   19   20   22   85
CONECT   20   21   86   87
CONECT   21   88
CONECT   22   23   24   89
CONECT   23   90
CONECT   24   25   26   91
CONECT   25   92
CONECT   26   27   93
CONECT   27   94
CONECT   28   29   30   30
CONECT   29   95
CONECT   30   31   73
CONECT   31   32   35   96
CONECT   32   33   33   71
CONECT   33   34   44
CONECT   34   35
CONECT   35   36   97
CONECT   36   37   38   98
CONECT   37   99
CONECT   38   39   40  100
CONECT   39  101
CONECT   40   41   42  102
CONECT   41  103
CONECT   42   43  104  105
CONECT   43  106
CONECT   44   45   46   57
CONECT   45  107
CONECT   46   47   55  108
CONECT   47   48
CONECT   48   49   51  109
CONECT   49   50  110  111
CONECT   50  112
CONECT   51   52   53  113
CONECT   52  114
CONECT   53   54   55  115
CONECT   54  116
CONECT   55   56  117
CONECT   56  118
CONECT   57   58   59   59
CONECT   58  119
CONECT   59   60   71
CONECT   60   61   61   62
CONECT   62   63   63  120
CONECT   63   64  121
CONECT   64   65   65   70
CONECT   65   66  122
CONECT   66   67   67  123
CONECT   67   68   69
CONECT   68  124
CONECT   69   70   70  125
CONECT   70  126
CONECT   71   72   72
CONECT   73   74   74
END

HMDB0031914
     RDKit          3D
Anhydrosafflor Yellow B
126132  0  0  0  0  0  0  0  0999 V2000
   -1.9708   -0.0356    2.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    0.1508    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292    0.6762    2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3746    0.9790    2.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1857    1.5410    3.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5075    1.8217    3.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3268    2.3526    4.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962    2.6027    5.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6097    3.1347    6.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4798    2.3263    6.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710    1.7909    5.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951   -0.2705    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -0.1900   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006    0.3668   -0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -0.6574   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -1.7187   -1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    0.4304   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    1.0091   -2.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    2.2033   -3.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    3.1848   -2.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416    3.6050   -1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    1.8947   -4.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862    2.4513   -5.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    0.3918   -4.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    0.0836   -6.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.1374   -4.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.2395   -4.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -1.1944   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -1.5912   -3.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -1.3484   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -1.8970   -1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -0.9680   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -1.6877   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -3.0119   -1.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571   -3.2052   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -3.7152    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -4.8216    0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -4.4823    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -3.7906    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -5.0803    2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -4.1591    3.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -6.0355    2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -6.7742    3.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -1.0467   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -0.9829   -2.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -1.7429   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467   -0.8897   -0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -1.3074    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9927   -1.2009    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2318   -1.9535   -0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586   -2.6671    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   -2.6880    2.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -3.6358    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331   -4.2449   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713   -3.0104   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -3.9322   -1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307    0.4019   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    0.9370   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    1.1571   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    2.5306   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    2.9690   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    3.6172   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    3.8434   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1429    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    6.2172    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228    7.4206    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771    7.5527    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236    8.7410    1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.4530    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513    5.2640    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.4408   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    1.1281   -0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -0.8776    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -1.0126    1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.9055    3.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262    0.7997    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517    1.6330    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3598    2.5591    4.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5787    3.3382    6.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745    2.5265    7.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    1.6104    5.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    1.3899   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -2.3393   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    1.2245   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885    2.6696   -2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556    4.1035   -3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2590    2.8593   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    3.6923   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399    2.2490   -5.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    3.0987   -5.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810   -0.1244   -4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -0.4208   -6.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -1.2313   -4.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    1.0317   -4.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -2.5921   -3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -1.9073   -2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -4.0262   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -3.0744    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -4.4366    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -5.3716    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -4.2301    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -5.7018    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -3.7173    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -5.4774    2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -6.7383    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -6.4077    3.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -0.8145   -3.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -1.9061    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966   -0.5883    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963   -0.1286   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6980   -1.5428    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -1.4659   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597   -3.0228    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326   -3.4835    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -4.4803    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2523   -5.1250   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -2.6858   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557   -4.8652   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144    1.0661    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    4.5844    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    3.0956   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    6.2388    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576    8.2831    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    8.9217    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692    6.5366    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296    4.4007   -0.1985 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  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 33 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 44 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 67 69  1  0
 69 70  2  0
 59 71  1  0
 71 72  2  0
 30 73  1  0
 73 74  2  0
 11  5  1  0
 73 12  1  0
 26 17  1  0
 35 31  1  0
 55 46  1  0
 70 64  1  0
 71 32  1  0
  3 75  1  0
  4 76  1  0
  6 77  1  0
  7 78  1  0
  9 79  1  0
 10 80  1  0
 11 81  1  0
 14 82  1  0
 16 83  1  0
 17 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 22 89  1  0
 23 90  1  0
 24 91  1  0
 25 92  1  0
 26 93  1  0
 27 94  1  0
 29 95  1  0
 31 96  1  0
 35 97  1  0
 36 98  1  0
 37 99  1  0
 38100  1  0
 39101  1  0
 40102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 43106  1  0
 45107  1  0
 46108  1  0
 48109  1  0
 49110  1  0
 49111  1  0
 50112  1  0
 51113  1  0
 52114  1  0
 53115  1  0
 54116  1  0
 55117  1  0
 56118  1  0
 58119  1  0
 62120  1  0
 63121  1  0
 65122  1  0
 66123  1  0
 68124  1  0
 69125  1  0
 70126  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₈H₅₂O₂₆

Average Molecular Weight

1044.9109

Monoisotopic Molecular Weight

1044.274681836

IUPAC Name

6,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-(1,2,3,4-tetrahydroxybutyl)-3-{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}-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,7-tetrahydro-1-benzofuran-4-one

Traditional Name

CAS Registry Number

184840-84-4

SMILES

OCC(O)C(O)C(O)C1OC2=C(C1C1=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(=O)\C=C\C3=CC=C(O)C=C3)C1=O)C(=O)C(C(=O)\C=C\C1=CC=C(O)C=C1)=C(O)C2(O)C1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-53,56-59,62-71H,13-15H2/b11-5+,12-6+

InChI Key

LBOXAMKXVULZTI-YDWXAUTNSA-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
Disaccharide
Glycosyl compound
Benzofuran
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Tertiary alcohol
Vinylogous acid
Alpha,beta-unsaturated ketone
Vinylogous ester
Acryloyl-group
Dihydrofuran
Enone
Secondary alcohol
Cyclic ketone
Ketone
Polyol
Dialkyl ether
Enol
Organoheterocyclic compound
Ether
Oxacycle
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031914)

Source

Endogenous

Endogenous (HMDB: HMDB0031914)

Plant

Plant (HMDB: HMDB0031914)

Exogenous

Food

Food (HMDB: HMDB0031914)

Herb and spice

Oilseed crop

Safflower (FooDB: FOOD00042)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031914)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0031914)

Role

Biological role

Energy source (HMDB: HMDB0031914)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031914)

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
Water Solubility	0.53 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	-8.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-6.1	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	480.34 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	249.22 m³·mol⁻¹	ChemAxon
Polarizability	100.34 Å³	ChemAxon
Number of Rings	7	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]+	314.062	30932474
DeepCCS	[M-H]-	312.339	30932474
DeepCCS	[M-2H]-	346.372	30932474
DeepCCS	[M+Na]+	320.391	30932474
AllCCS	[M+H]+	298.9	32859911
AllCCS	[M+H-H2O]+	299.4	32859911
AllCCS	[M+NH4]+	298.3	32859911
AllCCS	[M+Na]+	298.2	32859911
AllCCS	[M-H]-	316.8	32859911
AllCCS	[M+Na-2H]-	322.7	32859911
AllCCS	[M+HCOO]-	329.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.88 minutes	32390414
Predicted by Siyang on May 30, 2022	14.6485 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.94 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	470.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1506.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	215.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	77.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	200.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	116.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	463.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	476.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1426.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	902.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	228.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1659.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	369.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	460.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	246.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	405.9 seconds	40023050

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 - Anhydrosafflor Yellow B 10V, Positive-QTOF	splash10-004i-9000000133-70c6bb5b27f5782f8773	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosafflor Yellow B 20V, Positive-QTOF	splash10-01t9-9200000006-638effd0574fb596818b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosafflor Yellow B 40V, Positive-QTOF	splash10-08i1-3100310559-666c1fe82003283ca639	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosafflor Yellow B 10V, Negative-QTOF	splash10-014u-8000000692-f34aa1e1b0e7dd6b8582	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosafflor Yellow B 20V, Negative-QTOF	splash10-03di-9300000032-8a0143c4a2b7d1a3e43b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosafflor Yellow B 40V, Negative-QTOF	splash10-03dl-9600000002-5fdd1cd8c8267c8ce6e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosafflor Yellow B 10V, Negative-QTOF	splash10-03kc-6000000879-7dfbff23cc36096071b5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosafflor Yellow B 20V, Negative-QTOF	splash10-0ab9-2100000249-d6a06d39c5af66516c20	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosafflor Yellow B 40V, Negative-QTOF	splash10-000l-2110010931-32e9fedb37b300e64b68	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosafflor Yellow B 10V, Positive-QTOF	splash10-002b-9100000012-1e3dec7841e15e07ef11	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosafflor Yellow B 20V, Positive-QTOF	splash10-0002-9500000232-911412b26301680cc191	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anhydrosafflor Yellow B 40V, Positive-QTOF	splash10-0929-9200000534-073ab038bea2d467ca58	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB008602

KNApSAcK ID

C00014588

Chemspider ID

35013412

KEGG Compound ID

Not Available

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

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Anhydrosafflor Yellow B (HMDB0031914)

MOL for HMDB0031914 (Anhydrosafflor Yellow B)

3D MOL for HMDB0031914 (Anhydrosafflor Yellow B)

3D SDF for HMDB0031914 (Anhydrosafflor Yellow B)

3D-SDF for HMDB0031914 (Anhydrosafflor Yellow B)

PDB for HMDB0031914 (Anhydrosafflor Yellow B)

3D PDB for HMDB0031914 (Anhydrosafflor Yellow B)

SMILES for HMDB0031914 (Anhydrosafflor Yellow B)

INCHI for HMDB0031914 (Anhydrosafflor Yellow B)

Structure for HMDB0031914 (Anhydrosafflor Yellow B)

3D Structure for HMDB0031914 (Anhydrosafflor Yellow B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra