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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:04 UTC

Update Date

2022-03-07 02:52:58 UTC

HMDB ID

HMDB0031427

Secondary Accession Numbers

HMDB31427

Metabolite Identification

Common Name

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

Description

Spinacetin 3-[feruloyl-(->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-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] is found, on average, in the highest concentration within spinaches (Spinacia oleracea). Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] has also been detected, but not quantified in, green vegetables. This could make spinacetin 3-[feruloyl-(->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-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside].

Structure

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


  Mrv0541 03191306252D          

 69 75  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
   -5.7323   -4.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -3.8046    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
 52 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  1  0  0  0
 59 60  1  0  0  0  0
 57 61  1  0  0  0  0
 54 61  1  0  0  0  0
 61 62  1  6  0  0  0
 53 63  1  0  0  0  0
 63 64  1  1  0  0  0
 63 65  1  0  0  0  0
 50 65  1  0  0  0  0
 65 66  1  6  0  0  0
 33 67  2  0  0  0  0
 28 67  1  0  0  0  0
 38 68  1  1  0  0  0
 36 68  1  0  0  0  0
 53 69  1  6  0  0  0
 54 69  1  1  0  0  0
M  END

HMDB0031427
     RDKit          3D
Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]
119125  0  0  0  0  0  0  0  0999 V2000
   11.9123    0.6440   -1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1962    1.8419   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    2.3444   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0962    1.6830    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    2.1694    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214    1.4575    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    1.8315    2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    1.0763    2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    1.5446    3.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -0.1285    1.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -0.8085    1.8342 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5305   -2.1353    2.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5391   -2.3481    3.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -3.2986    1.6032 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9902   -3.4992    1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -3.1222    0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9723   -4.2327   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757   -4.2011   -1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861   -1.9115   -0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -0.9026    0.5933 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1327   -1.1621    0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -0.1637    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -0.5257    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    0.4780    0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    0.1211   -0.4028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6282    1.3290   -1.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    2.0963   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    2.0493   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129    1.2713   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638    0.6936   -2.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202   -0.0602   -3.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8795   -0.2356   -3.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5707   -0.9887   -4.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5648    0.3328   -2.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9298    0.1452   -2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6377    0.7281   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8830    1.0736   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950    2.8162    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    3.5699    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050    4.3403    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6863    5.9133    3.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    5.2336    3.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094    6.0361    4.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    7.3811    4.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    4.4750    2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    4.5131    2.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788    3.6610    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    2.9016    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    2.9220    0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -1.0334   -1.3210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0668   -2.0466   -0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -2.5087   -1.7878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2640   -2.2729   -1.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   -3.2338   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -4.4984   -1.0088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9396   -5.2646   -1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -5.3914    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120   -6.5316   -0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -4.0154   -1.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2451   -4.3451   -3.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -1.7426   -1.3741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0005   -0.9804   -2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.9000    0.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4308   -2.5470    0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4843    3.3396    1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6792    4.0053    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6005    3.5180    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7961    4.2047    0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5800    0.4982   -2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0096   -0.1982   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    0.6877   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    0.7582   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7577    0.5265    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105    2.7528    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117   -0.1998    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855   -2.0422    3.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -2.7093    3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -4.2379    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -4.4052    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -3.2007    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -5.2212   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -4.0242   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -4.8488   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
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 69119  1  0
M  END


  Mrv0541 03191306252D          

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M  END
> <DATABASE_ID>
HMDB0031427

> <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(OC)=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/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3/b9-5+/t25-,26?,29+,30+,33-,34-,38+,39+,40-,41+,42-,43-,44+/m0/s1

> <INCHI_KEY>
OWEXXLIDPNHERV-CYPTYPKOSA-N

> <FORMULA>
C44H50O25

> <MOLECULAR_WEIGHT>
978.8528

> <EXACT_MASS>
978.26411715

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
94.81871916050605

> <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-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-0.6312930806666665

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.88165094971617

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.957081510716206

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858474311441

> <JCHEM_POLAR_SURFACE_AREA>
378.43000000000006

> <JCHEM_REFRACTIVITY>
227.31630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+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-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031427
     RDKit          3D
Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]
119125  0  0  0  0  0  0  0  0999 V2000
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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                                  
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HETATM   46  O   UNK     0      -1.372  -7.030   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.385  -5.490   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.059  -4.708   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.073  -3.169   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.254  -2.387   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.240  -0.847   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.567  -0.065   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.908  -0.823   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.575  -0.799   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.750  -2.329   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.259  -2.636   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.017  -1.295   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.037  -0.142   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      10.271  -2.189   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      11.672  -1.550   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.976  -0.160   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.283   1.349   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.921  -2.363   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.262  -3.121   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.595  -3.145   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.608  -4.685   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -8.060  -4.780   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -2.740  -3.193   0.000  0.00  0.00           O+0
HETATM   69  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   52                                                       
CONECT   26   27                                                            
CONECT   27   26   28                                                       
CONECT   28   27   29   67                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   67                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   68                                                  
CONECT   37   36                                                            
CONECT   38   39   47   68                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47                                                       
CONECT   47   46   38   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   65                                                  
CONECT   51   50   52                                                       
CONECT   52   25   51   53                                                  
CONECT   53   52   63   69                                                  
CONECT   54   55   61   69                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59   61                                             
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61   57   54   62                                                  
CONECT   62   61                                                            
CONECT   63   53   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   50   66                                                  
CONECT   66   65                                                            
CONECT   67   33   28                                                       
CONECT   68   38   36                                                       
CONECT   69   53   54                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

COMPND    HMDB0031427
HETATM    1  C1  UNL     1      11.912   0.644  -1.849  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.196   1.842  -1.153  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.281   2.344  -0.236  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.096   1.683   0.012  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.162   2.169   0.927  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.921   1.457   1.189  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.975   1.831   2.010  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.743   1.076   2.237  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.903   1.545   3.047  1.00  0.00           O  
HETATM   10  O3  UNL     1       5.495  -0.128   1.582  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.301  -0.808   1.834  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.530  -2.135   2.527  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.539  -2.348   3.506  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.654  -3.299   1.603  1.00  0.00           C  
HETATM   15  O5  UNL     1       5.990  -3.499   1.267  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.770  -3.122   0.405  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.972  -4.233  -0.603  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.276  -4.201  -1.119  1.00  0.00           O  
HETATM   19  O7  UNL     1       3.986  -1.912  -0.217  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.478  -0.903   0.593  1.00  0.00           C  
HETATM   21  O8  UNL     1       2.133  -1.162   0.836  1.00  0.00           O  
HETATM   22  C14 UNL     1       1.331  -0.164   0.320  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.137  -0.526   0.591  1.00  0.00           C  
HETATM   24  O9  UNL     1      -0.879   0.478   0.042  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.160   0.121  -0.403  1.00  0.00           C  
HETATM   26  O10 UNL     1      -2.628   1.329  -1.038  1.00  0.00           O  
HETATM   27  C17 UNL     1      -3.581   2.096  -0.356  1.00  0.00           C  
HETATM   28  C18 UNL     1      -4.894   2.049  -0.677  1.00  0.00           C  
HETATM   29  C19 UNL     1      -5.513   1.271  -1.743  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.864   0.694  -2.797  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.520  -0.060  -3.778  1.00  0.00           C  
HETATM   32  C22 UNL     1      -6.879  -0.236  -3.693  1.00  0.00           C  
HETATM   33  O11 UNL     1      -7.571  -0.989  -4.666  1.00  0.00           O  
HETATM   34  C23 UNL     1      -7.565   0.333  -2.645  1.00  0.00           C  
HETATM   35  O12 UNL     1      -8.930   0.145  -2.579  1.00  0.00           O  
HETATM   36  C24 UNL     1      -9.638   0.728  -1.504  1.00  0.00           C  
HETATM   37  C25 UNL     1      -6.883   1.074  -1.689  1.00  0.00           C  
HETATM   38  O13 UNL     1      -5.695   2.816   0.081  1.00  0.00           O  
HETATM   39  C26 UNL     1      -5.299   3.570   1.055  1.00  0.00           C  
HETATM   40  C27 UNL     1      -6.205   4.340   1.794  1.00  0.00           C  
HETATM   41  C28 UNL     1      -5.778   5.141   2.829  1.00  0.00           C  
HETATM   42  O14 UNL     1      -6.686   5.913   3.572  1.00  0.00           O  
HETATM   43  C29 UNL     1      -4.453   5.234   3.200  1.00  0.00           C  
HETATM   44  O15 UNL     1      -4.009   6.036   4.240  1.00  0.00           O  
HETATM   45  C30 UNL     1      -3.596   7.381   4.096  1.00  0.00           C  
HETATM   46  C31 UNL     1      -3.555   4.475   2.473  1.00  0.00           C  
HETATM   47  O16 UNL     1      -2.191   4.513   2.786  1.00  0.00           O  
HETATM   48  C32 UNL     1      -3.979   3.661   1.421  1.00  0.00           C  
HETATM   49  C33 UNL     1      -3.098   2.902   0.693  1.00  0.00           C  
HETATM   50  O17 UNL     1      -1.872   2.922   0.956  1.00  0.00           O  
HETATM   51  C34 UNL     1      -2.205  -1.033  -1.321  1.00  0.00           C  
HETATM   52  O18 UNL     1      -3.067  -2.047  -0.822  1.00  0.00           O  
HETATM   53  C35 UNL     1      -3.924  -2.509  -1.788  1.00  0.00           C  
HETATM   54  O19 UNL     1      -5.264  -2.273  -1.434  1.00  0.00           O  
HETATM   55  C36 UNL     1      -5.514  -3.234  -0.428  1.00  0.00           C  
HETATM   56  C37 UNL     1      -4.967  -4.498  -1.009  1.00  0.00           C  
HETATM   57  O20 UNL     1      -5.940  -5.265  -1.642  1.00  0.00           O  
HETATM   58  C38 UNL     1      -4.363  -5.391   0.087  1.00  0.00           C  
HETATM   59  O21 UNL     1      -3.812  -6.532  -0.486  1.00  0.00           O  
HETATM   60  C39 UNL     1      -3.890  -4.015  -1.957  1.00  0.00           C  
HETATM   61  O22 UNL     1      -4.245  -4.345  -3.258  1.00  0.00           O  
HETATM   62  C40 UNL     1      -0.841  -1.743  -1.374  1.00  0.00           C  
HETATM   63  O23 UNL     1      -0.000  -0.980  -2.140  1.00  0.00           O  
HETATM   64  C41 UNL     1      -0.406  -1.900   0.063  1.00  0.00           C  
HETATM   65  O24 UNL     1      -1.431  -2.547   0.759  1.00  0.00           O  
HETATM   66  C42 UNL     1       9.484   3.340   1.569  1.00  0.00           C  
HETATM   67  C43 UNL     1      10.679   4.005   1.318  1.00  0.00           C  
HETATM   68  C44 UNL     1      11.600   3.518   0.409  1.00  0.00           C  
HETATM   69  O25 UNL     1      12.796   4.205   0.174  1.00  0.00           O  
HETATM   70  H1  UNL     1      12.580   0.498  -2.719  1.00  0.00           H  
HETATM   71  H2  UNL     1      12.010  -0.198  -1.145  1.00  0.00           H  
HETATM   72  H3  UNL     1      10.860   0.688  -2.248  1.00  0.00           H  
HETATM   73  H4  UNL     1       9.827   0.758  -0.486  1.00  0.00           H  
HETATM   74  H5  UNL     1       7.758   0.526   0.656  1.00  0.00           H  
HETATM   75  H6  UNL     1       7.111   2.753   2.552  1.00  0.00           H  
HETATM   76  H7  UNL     1       3.712  -0.200   2.582  1.00  0.00           H  
HETATM   77  H8  UNL     1       5.485  -2.042   3.091  1.00  0.00           H  
HETATM   78  H9  UNL     1       2.709  -2.709   3.135  1.00  0.00           H  
HETATM   79  H10 UNL     1       4.316  -4.238   2.127  1.00  0.00           H  
HETATM   80  H11 UNL     1       6.309  -4.405   1.453  1.00  0.00           H  
HETATM   81  H12 UNL     1       2.720  -3.201   0.748  1.00  0.00           H  
HETATM   82  H13 UNL     1       3.720  -5.221  -0.197  1.00  0.00           H  
HETATM   83  H14 UNL     1       3.284  -4.024  -1.445  1.00  0.00           H  
HETATM   84  H15 UNL     1       5.301  -4.849  -1.875  1.00  0.00           H  
HETATM   85  H16 UNL     1       3.609   0.059   0.044  1.00  0.00           H  
HETATM   86  H17 UNL     1       1.533   0.029  -0.735  1.00  0.00           H  
HETATM   87  H18 UNL     1       1.470   0.808   0.845  1.00  0.00           H  
HETATM   88  H19 UNL     1      -0.303  -0.523   1.709  1.00  0.00           H  
HETATM   89  H20 UNL     1      -2.752  -0.051   0.529  1.00  0.00           H  
HETATM   90  H21 UNL     1      -3.805   0.841  -2.914  1.00  0.00           H  
HETATM   91  H22 UNL     1      -4.977  -0.503  -4.600  1.00  0.00           H  
HETATM   92  H23 UNL     1      -7.007  -1.378  -5.406  1.00  0.00           H  
HETATM   93  H24 UNL     1      -9.377   1.815  -1.401  1.00  0.00           H  
HETATM   94  H25 UNL     1      -9.362   0.231  -0.551  1.00  0.00           H  
HETATM   95  H26 UNL     1     -10.736   0.619  -1.632  1.00  0.00           H  
HETATM   96  H27 UNL     1      -7.436   1.505  -0.884  1.00  0.00           H  
HETATM   97  H28 UNL     1      -7.245   4.272   1.509  1.00  0.00           H  
HETATM   98  H29 UNL     1      -7.677   5.885   3.339  1.00  0.00           H  
HETATM   99  H30 UNL     1      -4.450   8.095   4.094  1.00  0.00           H  
HETATM  100  H31 UNL     1      -2.807   7.654   4.829  1.00  0.00           H  
HETATM  101  H32 UNL     1      -3.109   7.463   3.104  1.00  0.00           H  
HETATM  102  H33 UNL     1      -1.876   5.100   3.544  1.00  0.00           H  
HETATM  103  H34 UNL     1      -2.458  -0.852  -2.354  1.00  0.00           H  
HETATM  104  H35 UNL     1      -3.744  -2.024  -2.756  1.00  0.00           H  
HETATM  105  H36 UNL     1      -4.903  -2.935   0.449  1.00  0.00           H  
HETATM  106  H37 UNL     1      -6.601  -3.247  -0.220  1.00  0.00           H  
HETATM  107  H38 UNL     1      -6.860  -4.910  -1.553  1.00  0.00           H  
HETATM  108  H39 UNL     1      -3.503  -4.803   0.496  1.00  0.00           H  
HETATM  109  H40 UNL     1      -5.131  -5.581   0.830  1.00  0.00           H  
HETATM  110  H41 UNL     1      -4.539  -7.217  -0.632  1.00  0.00           H  
HETATM  111  H42 UNL     1      -2.952  -4.466  -1.633  1.00  0.00           H  
HETATM  112  H43 UNL     1      -5.179  -4.669  -3.300  1.00  0.00           H  
HETATM  113  H44 UNL     1      -0.918  -2.741  -1.827  1.00  0.00           H  
HETATM  114  H45 UNL     1      -0.536  -0.466  -2.790  1.00  0.00           H  
HETATM  115  H46 UNL     1       0.467  -2.570   0.087  1.00  0.00           H  
HETATM  116  H47 UNL     1      -1.005  -2.949   1.571  1.00  0.00           H  
HETATM  117  H48 UNL     1       8.804   3.779   2.299  1.00  0.00           H  
HETATM  118  H49 UNL     1      10.941   4.938   1.823  1.00  0.00           H  
HETATM  119  H50 UNL     1      13.446   3.807  -0.504  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4    4   68
CONECT    4    5   73
CONECT    5    6   66   66
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   20   76
CONECT   12   13   14   77
CONECT   13   78
CONECT   14   15   16   79
CONECT   15   80
CONECT   16   17   19   81
CONECT   17   18   82   83
CONECT   18   84
CONECT   19   20
CONECT   20   21   85
CONECT   21   22
CONECT   22   23   86   87
CONECT   23   24   64   88
CONECT   24   25
CONECT   25   26   51   89
CONECT   26   27
CONECT   27   28   28   49
CONECT   28   29   38
CONECT   29   30   30   37
CONECT   30   31   90
CONECT   31   32   32   91
CONECT   32   33   34
CONECT   33   92
CONECT   34   35   37   37
CONECT   35   36
CONECT   36   93   94   95
CONECT   37   96
CONECT   38   39
CONECT   39   40   40   48
CONECT   40   41   97
CONECT   41   42   43   43
CONECT   42   98
CONECT   43   44   46
CONECT   44   45
CONECT   45   99  100  101
CONECT   46   47   48   48
CONECT   47  102
CONECT   48   49
CONECT   49   50   50
CONECT   51   52   62  103
CONECT   52   53
CONECT   53   54   60  104
CONECT   54   55
CONECT   55   56  105  106
CONECT   56   57   58   60
CONECT   57  107
CONECT   58   59  108  109
CONECT   59  110
CONECT   60   61  111
CONECT   61  112
CONECT   62   63   64  113
CONECT   63  114
CONECT   64   65  115
CONECT   65  116
CONECT   66   67  117
CONECT   67   68   68  118
CONECT   68   69
CONECT   69  119
END

HMDB0031427
     RDKit          3D
Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]
119125  0  0  0  0  0  0  0  0999 V2000
   11.9123    0.6440   -1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1962    1.8419   -1.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    2.3444   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0962    1.6830    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    2.1694    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214    1.4575    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    1.8315    2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    1.0763    2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    1.5446    3.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -0.1285    1.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -0.8085    1.8342 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5305   -2.1353    2.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5391   -2.3481    3.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -3.2986    1.6032 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9902   -3.4992    1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -3.1222    0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9723   -4.2327   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757   -4.2011   -1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
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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 (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₄H₅₀O₂₅

Average Molecular Weight

978.8528

Monoisotopic Molecular Weight

978.26411715

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-hydroxy-3-methoxyphenyl)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-hydroxy-3-methoxyphenyl)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(OC)=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/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-30,33-34,38-43,45-49,51-53,55-58H,13-16H2,1-3H3/b9-5+/t25-,26?,29+,30+,33-,34-,38+,39+,40-,41+,42-,43-,44+/m0/s1

InChI Key

OWEXXLIDPNHERV-CYPTYPKOSA-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
3p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Methoxyphenol
Benzopyran
Styrene
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Fatty acyl
Tertiary alcohol
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Tetrahydrofuran
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: HMDB0031427)
Cytoplasm (HMDB: HMDB0031427)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031427)

Source

Endogenous

Endogenous (HMDB: HMDB0031427)

Plant

Plant (HMDB: HMDB0031427)

Exogenous

Food

Food (HMDB: HMDB0031427)

Vegetable

Leaf vegetable

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

Exogenous (HMDB: HMDB0031427)

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	1.22 g/L	ALOGPS
logP	1.07	ALOGPS
logP	-0.63	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	378.43 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	227.32 m³·mol⁻¹	ChemAxon
Polarizability	94.82 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]+	285.537	30932474
DeepCCS	[M-H]-	283.813	30932474
DeepCCS	[M-2H]-	318.124	30932474
DeepCCS	[M+Na]+	291.866	30932474
AllCCS	[M+H]+	284.4	32859911
AllCCS	[M+H-H2O]+	284.8	32859911
AllCCS	[M+NH4]+	283.9	32859911
AllCCS	[M+Na]+	283.8	32859911
AllCCS	[M-H]-	278.8	32859911
AllCCS	[M+Na-2H]-	284.2	32859911
AllCCS	[M+HCOO]-	290.1	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.	4.27 minutes	32390414
Predicted by Siyang on May 30, 2022	13.3375 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.17 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	209.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2696.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	161.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	113.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	378.3 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	491.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	670.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	902.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	472.5 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	1363.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	340.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	358.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	385.5 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	209.5 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-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 10V, Positive-QTOF	splash10-002b-0409003176-92b4acae149b4fe7e04a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 20V, Positive-QTOF	splash10-0002-0209012020-7da0c188257b7aff4721	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 40V, Positive-QTOF	splash10-000t-1309011010-1011a8a6185fd102bb80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 10V, Negative-QTOF	splash10-002b-0907001246-2b01003a89d7c10c4360	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 20V, Negative-QTOF	splash10-002e-0904001012-c9995d289be2a59062bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 40V, Negative-QTOF	splash10-002g-0902000000-c14423014e49d118cd28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 10V, Negative-QTOF	splash10-004i-0000000009-7c4ec4c28877c72e3f4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 20V, Negative-QTOF	splash10-004i-0005000009-572ce718bd9138330821	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 40V, Negative-QTOF	splash10-0006-0009000000-b00a543ec8761da17798	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 10V, Positive-QTOF	splash10-0002-0009000002-b41c8cc554e5421e48f8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 20V, Positive-QTOF	splash10-004k-0009000009-19ad9053ee636ed1b221	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] 40V, Positive-QTOF	splash10-0002-0009000000-130d9651cdd5656bd65d	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	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

FDB003505

KNApSAcK ID

Not Available

Chemspider ID

35013370

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751172

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-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] (HMDB0031427)

MOL for HMDB0031427 (Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

3D MOL for HMDB0031427 (Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

3D SDF for HMDB0031427 (Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

3D-SDF for HMDB0031427 (Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

PDB for HMDB0031427 (Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

3D PDB for HMDB0031427 (Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

SMILES for HMDB0031427 (Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

INCHI for HMDB0031427 (Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

Structure for HMDB0031427 (Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside])

3D Structure for HMDB0031427 (Spinacetin 3-[feruloyl-(->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