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 17:43:03 UTC

Update Date

2022-03-07 02:52:58 UTC

HMDB ID

HMDB0031426

Secondary Accession Numbers

HMDB31426

Metabolite Identification

Common Name

Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]

Description

Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] is found, on average, in the highest concentration within spinaches (Spinacia oleracea). Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] has also been detected, but not quantified in, green vegetables. This could make spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside].

Structure

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


  Mrv0541 03191306252D          

 67 73  0  0  0  0            999 V2000
   -1.4883   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    0.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    2.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    4.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    4.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    0.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470   -2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578   -2.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544   -1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932   -0.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -2.5352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1711   -2.9541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8892   -2.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -3.7791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8745   -4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -4.1852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4382   -5.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -5.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -3.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -2.9413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0315   -2.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -1.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -0.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0934   -0.4409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5223   -0.4281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6159   -1.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.6939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3770   -0.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528   -0.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -0.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4372    0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -1.2658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8189   -1.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.6847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3974   -2.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -0.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 50 25  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
 55 59  1  0  0  0  0
 52 59  1  0  0  0  0
 59 60  1  6  0  0  0
 51 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 48 63  1  0  0  0  0
 63 64  1  6  0  0  0
 31 65  2  0  0  0  0
 26 65  1  0  0  0  0
 36 66  1  1  0  0  0
 34 66  1  0  0  0  0
 51 67  1  6  0  0  0
 52 67  1  1  0  0  0
M  END

HMDB0031426
     RDKit          3D
Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]
115121  0  0  0  0  0  0  0  0999 V2000
   -2.0550   -6.0612    2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -5.2481    3.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -3.8703    3.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -3.1833    1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -1.7909    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -1.1806    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -1.9766   -0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -1.5859   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628   -2.4820   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -2.0965   -3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -2.9948   -3.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501   -0.7785   -3.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -0.4161   -4.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    0.0278   -4.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    0.1245   -2.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.4580   -3.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -0.2803   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.5862   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    1.7920   -1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.1258    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    1.0036    1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    1.3368    0.7687 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2655    0.5557    1.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    0.8827    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    0.5381   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -0.8133   -0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -1.0363   -2.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7772   -1.4556   -2.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -2.1235   -3.8861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0509   -2.0814   -4.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -2.6907   -4.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -1.5927   -4.5476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3340   -0.2406   -4.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -1.9687   -3.6603 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9426   -3.2510   -3.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -2.0355   -2.2225 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0810   -1.8443   -1.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -2.8720   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -3.9601   -0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -2.7878    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394   -1.6879    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392   -1.5474    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602   -2.5570    2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304   -2.3832    3.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -1.1943    3.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5645   -0.9956    4.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880   -0.1792    2.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0394   -0.3349    1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    2.3389    1.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1220    2.6297    0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    3.2152    0.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1502    4.5212    0.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    2.8117    1.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5383    3.5895    0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    4.1968    1.8017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4909    3.7267    1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    4.6430    2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    6.0053    2.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1275    6.8326    3.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410    6.5268    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999    6.7030    2.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    5.6415    1.4750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2823    6.4495    1.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -1.1110    2.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -1.7921    4.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -3.1566    4.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -3.8144    5.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -5.6417    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -6.2352    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -7.0682    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -3.7263    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -3.5178   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920   -3.9575   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7665    0.7168   -3.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7172    0.6002   -5.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2908   -0.7966   -4.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    1.7388   -3.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    1.1788   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.3092    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    0.6942   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    1.1712   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.0591   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -3.2057   -3.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -1.0600   -5.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -2.7224   -5.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -2.7016   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -2.1358   -5.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -0.0181   -5.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.2186   -3.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -3.2163   -4.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -3.0646   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612   -3.6612    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -0.8250   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645   -3.5235    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   -3.2241    3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4159   -0.6472    5.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6122    0.7900    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    0.4772    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    2.6108    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    1.9888    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    3.0969   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    4.5436    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    2.9079    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    3.9968    2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    4.4699    3.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    4.5361    3.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    7.4376    3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    7.4326    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803    5.6922    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    6.8931    3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    5.6865    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    6.4824    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -0.0290    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.1893    4.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -4.8175    5.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 24 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  1
 58 60  1  0
 60 61  1  0
 58 62  1  0
 62 63  1  0
  5 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 66  3  1  0
 20  6  2  0
 53 22  1  0
 62 55  1  0
 17  8  1  0
 36 27  1  0
 48 42  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  4 71  1  0
  9 72  1  0
 11 73  1  0
 14 74  1  0
 14 75  1  0
 14 76  1  0
 16 77  1  0
 22 78  1  6
 24 79  1  0
 25 80  1  0
 25 81  1  0
 27 82  1  6
 29 83  1  1
 30 84  1  0
 30 85  1  0
 31 86  1  0
 32 87  1  6
 33 88  1  0
 34 89  1  1
 35 90  1  0
 36 91  1  1
 40 92  1  0
 41 93  1  0
 43 94  1  0
 44 95  1  0
 46 96  1  0
 47 97  1  0
 48 98  1  0
 49 99  1  1
 50100  1  0
 51101  1  6
 52102  1  0
 53103  1  1
 55104  1  1
 57105  1  0
 57106  1  0
 59107  1  0
 60108  1  0
 60109  1  0
 61110  1  0
 62111  1  6
 63112  1  0
 64113  1  0
 65114  1  0
 67115  1  0
M  END


  Mrv0541 03191306252D          

 67 73  0  0  0  0            999 V2000
   -1.4883   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    0.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    2.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    4.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    4.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    0.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470   -2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4578   -2.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544   -1.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932   -0.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -2.5352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1711   -2.9541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8892   -2.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -3.7791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8745   -4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -4.1852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4382   -5.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -5.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -3.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -2.9413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0315   -2.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -1.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -0.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0934   -0.4409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5223   -0.4281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6159   -1.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.6939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3770   -0.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528   -0.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -0.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4372    0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -1.2658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8189   -1.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.6847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3974   -2.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -0.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 50 25  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
 55 59  1  0  0  0  0
 52 59  1  0  0  0  0
 59 60  1  6  0  0  0
 51 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 48 63  1  0  0  0  0
 63 64  1  6  0  0  0
 31 65  2  0  0  0  0
 26 65  1  0  0  0  0
 36 66  1  1  0  0  0
 34 66  1  0  0  0  0
 51 67  1  6  0  0  0
 52 67  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0031426

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1

> <INCHI_KEY>
CRMQLXUPYMVANT-FXDLSBRASA-N

> <FORMULA>
C43H48O24

> <MOLECULAR_WEIGHT>
948.8268

> <EXACT_MASS>
948.253552464

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
91.91951425247049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.4736218149999986

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.803275146180827

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.956044827972782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858474311441

> <JCHEM_POLAR_SURFACE_AREA>
369.20000000000005

> <JCHEM_REFRACTIVITY>
220.85310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031426
     RDKit          3D
Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]
115121  0  0  0  0  0  0  0  0999 V2000
   -2.0550   -6.0612    2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -5.2481    3.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -3.8703    3.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -3.1833    1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -1.7909    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -1.1806    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -1.9766   -0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -1.5859   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628   -2.4820   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -2.0965   -3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -2.9948   -3.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501   -0.7785   -3.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -0.4161   -4.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    0.0278   -4.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    0.1245   -2.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.4580   -3.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -0.2803   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.5862   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    1.7920   -1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.1258    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    1.0036    1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    1.3368    0.7687 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2655    0.5557    1.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    0.8827    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    0.5381   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -0.8133   -0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -1.0363   -2.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7772   -1.4556   -2.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -2.1235   -3.8861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0509   -2.0814   -4.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -2.6907   -4.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -1.5927   -4.5476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3340   -0.2406   -4.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -1.9687   -3.6603 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9426   -3.2510   -3.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -2.0355   -2.2225 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0810   -1.8443   -1.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -2.8720   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -3.9601   -0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -2.7878    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394   -1.6879    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392   -1.5474    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602   -2.5570    2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304   -2.3832    3.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -1.1943    3.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5645   -0.9956    4.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880   -0.1792    2.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0394   -0.3349    1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    2.3389    1.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1220    2.6297    0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    3.2152    0.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1502    4.5212    0.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    2.8117    1.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5383    3.5895    0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    4.1968    1.8017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4909    3.7267    1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    4.6430    2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    6.0053    2.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1275    6.8326    3.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410    6.5268    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999    6.7030    2.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    5.6415    1.4750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2823    6.4495    1.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -1.1110    2.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -1.7921    4.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -3.1566    4.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -3.8144    5.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -5.6417    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -6.2352    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -7.0682    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -3.7263    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -3.5178   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920   -3.9575   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7665    0.7168   -3.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7172    0.6002   -5.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2908   -0.7966   -4.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    1.7388   -3.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    1.1788   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.3092    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    0.6942   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    1.1712   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.0591   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -3.2057   -3.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -1.0600   -5.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -2.7224   -5.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -2.7016   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -2.1358   -5.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -0.0181   -5.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.2186   -3.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -3.2163   -4.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -3.0646   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612   -3.6612    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -0.8250   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645   -3.5235    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   -3.2241    3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4159   -0.6472    5.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6122    0.7900    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    0.4772    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    2.6108    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    1.9888    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    3.0969   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    4.5436    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    2.9079    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    3.9968    2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    4.4699    3.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    4.5361    3.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    7.4376    3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    7.4326    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803    5.6922    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    6.8931    3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    5.6865    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    6.4824    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -0.0290    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.1893    4.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -4.8175    5.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 24 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  1
 58 60  1  0
 60 61  1  0
 58 62  1  0
 62 63  1  0
  5 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 66  3  1  0
 20  6  2  0
 53 22  1  0
 62 55  1  0
 17  8  1  0
 36 27  1  0
 48 42  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  4 71  1  0
  9 72  1  0
 11 73  1  0
 14 74  1  0
 14 75  1  0
 14 76  1  0
 16 77  1  0
 22 78  1  6
 24 79  1  0
 25 80  1  0
 25 81  1  0
 27 82  1  6
 29 83  1  1
 30 84  1  0
 30 85  1  0
 31 86  1  0
 32 87  1  6
 33 88  1  0
 34 89  1  1
 35 90  1  0
 36 91  1  1
 40 92  1  0
 41 93  1  0
 43 94  1  0
 44 95  1  0
 46 96  1  0
 47 97  1  0
 48 98  1  0
 49 99  1  1
 50100  1  0
 51101  1  6
 52102  1  0
 53103  1  1
 55104  1  1
 57105  1  0
 57106  1  0
 59107  1  0
 60108  1  0
 60109  1  0
 61110  1  0
 62111  1  6
 63112  1  0
 64113  1  0
 65114  1  0
 67115  1  0
M  END

HEADER    PROTEIN                                 19-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-13         0                                  
HETATM    1  O   UNK     0      -2.778  -0.068   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.778   1.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.112   2.241   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.443   1.471   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.777   2.241   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.110  -0.068   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.110   1.471   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.444   2.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.444   3.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.778   4.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.112   3.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.446   4.552   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.221   9.165   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.887   8.396   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.887   6.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.553   6.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.555   4.552   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.887   3.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.221   4.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.221   6.089   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.555   6.859   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.113   4.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.222   3.783   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.222   2.241   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.553   1.475   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.387  -5.562   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.728  -4.804   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.055  -5.586   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -10.742  -3.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.415  -2.482   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.074  -3.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.748  -2.458   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.407  -3.216   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.080  -2.435   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.094  -0.895   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.726  -4.732   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.053  -5.514   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.393  -4.756   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.039  -7.054   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.366  -7.836   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.698  -7.812   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.685  -9.352   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.344 -10.110   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.372  -7.030   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.385  -5.490   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.059  -4.708   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.073  -3.169   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.254  -2.387   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.240  -0.847   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.567  -0.065   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.908  -0.823   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.575  -0.799   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.750  -2.329   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.259  -2.636   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.017  -1.295   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.037  -0.142   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.271  -2.189   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.672  -1.550   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.976  -0.160   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.283   1.349   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.921  -2.363   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.262  -3.121   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.595  -3.145   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.608  -4.685   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -8.060  -4.780   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -2.740  -3.193   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.235  -0.041   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   24                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11    3   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   17   22   24                                                  
CONECT   24    7   23   25                                                  
CONECT   25   24   50                                                       
CONECT   26   27   65                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   65                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   66                                                  
CONECT   35   34                                                            
CONECT   36   37   45   66                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   36   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   63                                                  
CONECT   49   48   50                                                       
CONECT   50   25   49   51                                                  
CONECT   51   50   61   67                                                  
CONECT   52   53   59   67                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57   59                                             
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   55   52   60                                                  
CONECT   60   59                                                            
CONECT   61   51   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   48   64                                                  
CONECT   64   63                                                            
CONECT   65   31   26                                                       
CONECT   66   36   34                                                       
CONECT   67   51   52                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

COMPND    HMDB0031426
HETATM    1  C1  UNL     1      -2.055  -6.061   2.063  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.624  -5.248   3.127  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.708  -3.870   3.039  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.191  -3.183   1.967  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.272  -1.791   1.885  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.883  -1.181   0.703  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.613  -1.977  -0.092  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.220  -1.586  -1.170  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.963  -2.482  -1.943  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.616  -2.097  -3.089  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.349  -2.995  -3.850  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.550  -0.779  -3.511  1.00  0.00           C  
HETATM   13  O4  UNL     1      -6.214  -0.416  -4.664  1.00  0.00           O  
HETATM   14  C10 UNL     1      -7.547   0.028  -4.694  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.825   0.124  -2.765  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.735   1.458  -3.152  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.167  -0.280  -1.605  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.432   0.586  -0.834  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.329   1.792  -1.155  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.787   0.126   0.324  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.033   1.004   1.086  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.698   1.337   0.769  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.265   0.556   1.359  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.551   0.883   1.034  1.00  0.00           C  
HETATM   25  C17 UNL     1       1.803   0.538  -0.413  1.00  0.00           C  
HETATM   26  O9  UNL     1       1.577  -0.813  -0.698  1.00  0.00           O  
HETATM   27  C18 UNL     1       1.881  -1.036  -2.054  1.00  0.00           C  
HETATM   28  O10 UNL     1       0.777  -1.456  -2.742  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.092  -2.123  -3.886  1.00  0.00           C  
HETATM   30  C20 UNL     1      -0.051  -2.081  -4.897  1.00  0.00           C  
HETATM   31  O11 UNL     1      -1.148  -2.691  -4.298  1.00  0.00           O  
HETATM   32  C21 UNL     1       2.319  -1.593  -4.548  1.00  0.00           C  
HETATM   33  O12 UNL     1       2.334  -0.241  -4.765  1.00  0.00           O  
HETATM   34  C22 UNL     1       3.524  -1.969  -3.660  1.00  0.00           C  
HETATM   35  O13 UNL     1       3.943  -3.251  -3.993  1.00  0.00           O  
HETATM   36  C23 UNL     1       2.998  -2.035  -2.222  1.00  0.00           C  
HETATM   37  O14 UNL     1       4.081  -1.844  -1.352  1.00  0.00           O  
HETATM   38  C24 UNL     1       4.461  -2.872  -0.509  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.788  -3.960  -0.587  1.00  0.00           O  
HETATM   40  C25 UNL     1       5.561  -2.788   0.444  1.00  0.00           C  
HETATM   41  C26 UNL     1       6.239  -1.688   0.544  1.00  0.00           C  
HETATM   42  C27 UNL     1       7.339  -1.547   1.471  1.00  0.00           C  
HETATM   43  C28 UNL     1       7.760  -2.557   2.305  1.00  0.00           C  
HETATM   44  C29 UNL     1       8.830  -2.383   3.194  1.00  0.00           C  
HETATM   45  C30 UNL     1       9.502  -1.194   3.268  1.00  0.00           C  
HETATM   46  O16 UNL     1      10.565  -0.996   4.139  1.00  0.00           O  
HETATM   47  C31 UNL     1       9.088  -0.179   2.438  1.00  0.00           C  
HETATM   48  C32 UNL     1       8.039  -0.335   1.560  1.00  0.00           C  
HETATM   49  C33 UNL     1       1.910   2.339   1.217  1.00  0.00           C  
HETATM   50  O17 UNL     1       3.122   2.630   0.562  1.00  0.00           O  
HETATM   51  C34 UNL     1       0.873   3.215   0.548  1.00  0.00           C  
HETATM   52  O18 UNL     1       1.150   4.521   0.960  1.00  0.00           O  
HETATM   53  C35 UNL     1      -0.471   2.812   1.055  1.00  0.00           C  
HETATM   54  O19 UNL     1      -1.538   3.590   0.714  1.00  0.00           O  
HETATM   55  C36 UNL     1      -2.152   4.197   1.802  1.00  0.00           C  
HETATM   56  O20 UNL     1      -3.491   3.727   1.933  1.00  0.00           O  
HETATM   57  C37 UNL     1      -3.948   4.643   2.915  1.00  0.00           C  
HETATM   58  C38 UNL     1      -3.566   6.005   2.348  1.00  0.00           C  
HETATM   59  O21 UNL     1      -3.128   6.833   3.350  1.00  0.00           O  
HETATM   60  C39 UNL     1      -4.741   6.527   1.576  1.00  0.00           C  
HETATM   61  O22 UNL     1      -5.800   6.703   2.479  1.00  0.00           O  
HETATM   62  C40 UNL     1      -2.386   5.642   1.475  1.00  0.00           C  
HETATM   63  O23 UNL     1      -1.282   6.450   1.731  1.00  0.00           O  
HETATM   64  C41 UNL     1      -1.826  -1.111   2.977  1.00  0.00           C  
HETATM   65  C42 UNL     1      -1.321  -1.792   4.101  1.00  0.00           C  
HETATM   66  C43 UNL     1      -1.252  -3.157   4.157  1.00  0.00           C  
HETATM   67  O24 UNL     1      -0.752  -3.814   5.271  1.00  0.00           O  
HETATM   68  H1  UNL     1      -2.898  -5.642   1.483  1.00  0.00           H  
HETATM   69  H2  UNL     1      -1.220  -6.235   1.327  1.00  0.00           H  
HETATM   70  H3  UNL     1      -2.387  -7.068   2.411  1.00  0.00           H  
HETATM   71  H4  UNL     1      -2.542  -3.726   1.098  1.00  0.00           H  
HETATM   72  H5  UNL     1      -5.006  -3.518  -1.603  1.00  0.00           H  
HETATM   73  H6  UNL     1      -6.392  -3.958  -3.529  1.00  0.00           H  
HETATM   74  H7  UNL     1      -7.767   0.717  -3.848  1.00  0.00           H  
HETATM   75  H8  UNL     1      -7.717   0.600  -5.624  1.00  0.00           H  
HETATM   76  H9  UNL     1      -8.291  -0.797  -4.699  1.00  0.00           H  
HETATM   77  H10 UNL     1      -5.213   1.739  -3.992  1.00  0.00           H  
HETATM   78  H11 UNL     1      -0.592   1.179  -0.320  1.00  0.00           H  
HETATM   79  H12 UNL     1       2.307   0.309   1.626  1.00  0.00           H  
HETATM   80  H13 UNL     1       2.892   0.694  -0.674  1.00  0.00           H  
HETATM   81  H14 UNL     1       1.258   1.171  -1.132  1.00  0.00           H  
HETATM   82  H15 UNL     1       2.259  -0.059  -2.478  1.00  0.00           H  
HETATM   83  H16 UNL     1       1.316  -3.206  -3.636  1.00  0.00           H  
HETATM   84  H17 UNL     1      -0.276  -1.060  -5.216  1.00  0.00           H  
HETATM   85  H18 UNL     1       0.226  -2.722  -5.759  1.00  0.00           H  
HETATM   86  H19 UNL     1      -1.013  -2.702  -3.331  1.00  0.00           H  
HETATM   87  H20 UNL     1       2.482  -2.136  -5.532  1.00  0.00           H  
HETATM   88  H21 UNL     1       2.612  -0.018  -5.706  1.00  0.00           H  
HETATM   89  H22 UNL     1       4.321  -1.219  -3.706  1.00  0.00           H  
HETATM   90  H23 UNL     1       4.804  -3.216  -4.451  1.00  0.00           H  
HETATM   91  H24 UNL     1       2.565  -3.065  -2.073  1.00  0.00           H  
HETATM   92  H25 UNL     1       5.761  -3.661   1.031  1.00  0.00           H  
HETATM   93  H26 UNL     1       5.988  -0.825  -0.084  1.00  0.00           H  
HETATM   94  H27 UNL     1       7.264  -3.524   2.291  1.00  0.00           H  
HETATM   95  H28 UNL     1       9.102  -3.224   3.816  1.00  0.00           H  
HETATM   96  H29 UNL     1      10.416  -0.647   5.090  1.00  0.00           H  
HETATM   97  H30 UNL     1       9.612   0.790   2.480  1.00  0.00           H  
HETATM   98  H31 UNL     1       7.714   0.477   0.900  1.00  0.00           H  
HETATM   99  H32 UNL     1       2.054   2.611   2.282  1.00  0.00           H  
HETATM  100  H33 UNL     1       3.825   1.989   0.806  1.00  0.00           H  
HETATM  101  H34 UNL     1       0.997   3.097  -0.547  1.00  0.00           H  
HETATM  102  H35 UNL     1       1.737   4.544   1.756  1.00  0.00           H  
HETATM  103  H36 UNL     1      -0.385   2.908   2.193  1.00  0.00           H  
HETATM  104  H37 UNL     1      -1.653   3.997   2.751  1.00  0.00           H  
HETATM  105  H38 UNL     1      -3.416   4.470   3.871  1.00  0.00           H  
HETATM  106  H39 UNL     1      -5.035   4.536   3.073  1.00  0.00           H  
HETATM  107  H40 UNL     1      -2.400   7.438   3.097  1.00  0.00           H  
HETATM  108  H41 UNL     1      -4.505   7.433   1.019  1.00  0.00           H  
HETATM  109  H42 UNL     1      -5.080   5.692   0.896  1.00  0.00           H  
HETATM  110  H43 UNL     1      -5.442   6.893   3.389  1.00  0.00           H  
HETATM  111  H44 UNL     1      -2.681   5.687   0.400  1.00  0.00           H  
HETATM  112  H45 UNL     1      -0.743   6.482   0.908  1.00  0.00           H  
HETATM  113  H46 UNL     1      -1.867  -0.029   2.997  1.00  0.00           H  
HETATM  114  H47 UNL     1      -0.985  -1.189   4.935  1.00  0.00           H  
HETATM  115  H48 UNL     1      -0.719  -4.817   5.274  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3
CONECT    3    4    4   66
CONECT    4    5   71
CONECT    5    6   64   64
CONECT    6    7   20   20
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   72
CONECT   10   11   12   12
CONECT   11   73
CONECT   12   13   15
CONECT   13   14
CONECT   14   74   75   76
CONECT   15   16   17   17
CONECT   16   77
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22
CONECT   22   23   53   78
CONECT   23   24
CONECT   24   25   49   79
CONECT   25   26   80   81
CONECT   26   27
CONECT   27   28   36   82
CONECT   28   29
CONECT   29   30   32   83
CONECT   30   31   84   85
CONECT   31   86
CONECT   32   33   34   87
CONECT   33   88
CONECT   34   35   36   89
CONECT   35   90
CONECT   36   37   91
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   41   92
CONECT   41   42   93
CONECT   42   43   43   48
CONECT   43   44   94
CONECT   44   45   45   95
CONECT   45   46   47
CONECT   46   96
CONECT   47   48   48   97
CONECT   48   98
CONECT   49   50   51   99
CONECT   50  100
CONECT   51   52   53  101
CONECT   52  102
CONECT   53   54  103
CONECT   54   55
CONECT   55   56   62  104
CONECT   56   57
CONECT   57   58  105  106
CONECT   58   59   60   62
CONECT   59  107
CONECT   60   61  108  109
CONECT   61  110
CONECT   62   63  111
CONECT   63  112
CONECT   64   65  113
CONECT   65   66   66  114
CONECT   66   67
CONECT   67  115
END

HMDB0031426
     RDKit          3D
Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]
115121  0  0  0  0  0  0  0  0999 V2000
   -2.0550   -6.0612    2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -5.2481    3.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -3.8703    3.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -3.1833    1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -1.7909    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -1.1806    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -1.9766   -0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -1.5859   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628   -2.4820   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -2.0965   -3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -2.9948   -3.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501   -0.7785   -3.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -0.4161   -4.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    0.0278   -4.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    0.1245   -2.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.4580   -3.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -0.2803   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.5862   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    1.7920   -1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    0.1258    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    1.0036    1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    1.3368    0.7687 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2655    0.5557    1.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    0.8827    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    0.5381   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -0.8133   -0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -1.0363   -2.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7772   -1.4556   -2.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -2.1235   -3.8861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0509   -2.0814   -4.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -2.6907   -4.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -1.5927   -4.5476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3340   -0.2406   -4.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -1.9687   -3.6603 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9426   -3.2510   -3.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -2.0355   -2.2225 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0810   -1.8443   -1.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -2.8720   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -3.9601   -0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613   -2.7878    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394   -1.6879    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392   -1.5474    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602   -2.5570    2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304   -2.3832    3.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019   -1.1943    3.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5645   -0.9956    4.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880   -0.1792    2.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0394   -0.3349    1.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    2.3389    1.2166 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1220    2.6297    0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    3.2152    0.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1502    4.5212    0.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    2.8117    1.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5383    3.5895    0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    4.1968    1.8017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4909    3.7267    1.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    4.6430    2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    6.0053    2.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1275    6.8326    3.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410    6.5268    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999    6.7030    2.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    5.6415    1.4750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2823    6.4495    1.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261   -1.1110    2.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -1.7921    4.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -3.1566    4.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -3.8144    5.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -5.6417    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -6.2352    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -7.0682    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -3.7263    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -3.5178   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3920   -3.9575   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7665    0.7168   -3.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7172    0.6002   -5.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2908   -0.7966   -4.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    1.7388   -3.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    1.1788   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    0.3092    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    0.6942   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    1.1712   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.0591   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -3.2057   -3.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -1.0600   -5.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -2.7224   -5.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -2.7016   -3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -2.1358   -5.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -0.0181   -5.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.2186   -3.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -3.2163   -4.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -3.0646   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612   -3.6612    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -0.8250   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645   -3.5235    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   -3.2241    3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4159   -0.6472    5.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6122    0.7900    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    0.4772    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0536    2.6108    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    1.9888    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    3.0969   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    4.5436    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    2.9079    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    3.9968    2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    4.4699    3.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    4.5361    3.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    7.4376    3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    7.4326    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803    5.6922    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4422    6.8931    3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    5.6865    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    6.4824    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -0.0290    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.1893    4.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -4.8175    5.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 24 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  1
 58 60  1  0
 60 61  1  0
 58 62  1  0
 62 63  1  0
  5 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 66  3  1  0
 20  6  2  0
 53 22  1  0
 62 55  1  0
 17  8  1  0
 36 27  1  0
 48 42  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  4 71  1  0
  9 72  1  0
 11 73  1  0
 14 74  1  0
 14 75  1  0
 14 76  1  0
 16 77  1  0
 22 78  1  6
 24 79  1  0
 25 80  1  0
 25 81  1  0
 27 82  1  6
 29 83  1  1
 30 84  1  0
 30 85  1  0
 31 86  1  0
 32 87  1  6
 33 88  1  0
 34 89  1  1
 35 90  1  0
 36 91  1  1
 40 92  1  0
 41 93  1  0
 43 94  1  0
 44 95  1  0
 46 96  1  0
 47 97  1  0
 48 98  1  0
 49 99  1  1
 50100  1  0
 51101  1  6
 52102  1  0
 53103  1  1
 55104  1  1
 57105  1  0
 57106  1  0
 59107  1  0
 60108  1  0
 60109  1  0
 61110  1  0
 62111  1  6
 63112  1  0
 64113  1  0
 65114  1  0
 67115  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₃H₄₈O₂₄

Average Molecular Weight

948.8268

Monoisotopic Molecular Weight

948.253552464

IUPAC Name

(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1

InChI Identifier

InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1

InChI Key

CRMQLXUPYMVANT-FXDLSBRASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
6-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Coumaric acid ester
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
Chromone
O-glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Styrene
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Pyran
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Oxane
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031426)
Cytoplasm (HMDB: HMDB0031426)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031426)

Source

Endogenous

Endogenous (HMDB: HMDB0031426)

Plant

Plant (HMDB: HMDB0031426)

Exogenous

Food

Food (HMDB: HMDB0031426)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0031426)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.25 g/L	ALOGPS
logP	1.03	ALOGPS
logP	-0.47	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	369.2 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	220.85 m³·mol⁻¹	ChemAxon
Polarizability	91.92 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]+	278.813	30932474
DeepCCS	[M-H]-	277.09	30932474
DeepCCS	[M-2H]-	311.392	30932474
DeepCCS	[M+Na]+	285.079	30932474
AllCCS	[M+H]+	280.1	32859911
AllCCS	[M+H-H2O]+	280.5	32859911
AllCCS	[M+NH4]+	279.7	32859911
AllCCS	[M+Na]+	279.6	32859911
AllCCS	[M-H]-	273.7	32859911
AllCCS	[M+Na-2H]-	278.9	32859911
AllCCS	[M+HCOO]-	284.7	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.	4.32 minutes	32390414
Predicted by Siyang on May 30, 2022	13.1566 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.22 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	217.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2625.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	157.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	383.2 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	494.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	736.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	878.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	477.3 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	1376.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	315.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	348.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	359.8 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	192.6 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 - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 10V, Positive-QTOF	splash10-0002-0509003346-1edc4ae2476308fc0f46	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 20V, Positive-QTOF	splash10-0002-0209012100-808b1048a0960d13ca24	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 40V, Positive-QTOF	splash10-0002-1309101000-7818e047a26a26d21f03	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 10V, Negative-QTOF	splash10-0002-0916001425-d88fcc318cf5591afec2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 20V, Negative-QTOF	splash10-0292-0904001101-fdbabdd40f86e1a49f1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 40V, Negative-QTOF	splash10-01ot-0902000000-bf5b553cf8d8ccd5630f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 10V, Negative-QTOF	splash10-0002-0000000009-e46be342b8c4cc521348	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 20V, Negative-QTOF	splash10-0002-0005000009-659dc33d5337e8ad6938	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 40V, Negative-QTOF	splash10-0007-0009000000-483177e0dca965ea5135	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 10V, Positive-QTOF	splash10-0002-0009000002-4d541596af9bffe4ad39	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 20V, Positive-QTOF	splash10-0002-0009000009-420ea1e13f7f0f90bb15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 40V, Positive-QTOF	splash10-0002-0009000000-130d9651cdd5656bd65d	2021-09-24	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

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

FDB003504

KNApSAcK ID

Not Available

Chemspider ID

35013369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751171

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 Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] (HMDB0031426)

MOL for HMDB0031426 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

3D MOL for HMDB0031426 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

3D SDF for HMDB0031426 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

3D-SDF for HMDB0031426 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

PDB for HMDB0031426 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

3D PDB for HMDB0031426 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

SMILES for HMDB0031426 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

INCHI for HMDB0031426 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

Structure for HMDB0031426 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

3D Structure for HMDB0031426 (Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra