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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:06:37 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038766

Secondary Accession Numbers

HMDB38766

Metabolite Identification

Common Name

2''-O-trans-p-Coumaroylastragalin

Description

2''-O-trans-p-Coumaroylastragalin 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. 2''-O-trans-p-Coumaroylastragalin has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2''-O-trans-p-coumaroylastragalin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2''-O-trans-p-Coumaroylastragalin.

Structure

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

  Mrv0541 05061310382D          

 43 47  0  0  0  0            999 V2000
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
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 42 22  1  0  0  0  0
 42 29  1  0  0  0  0
 43 28  1  0  0  0  0
 43 30  1  0  0  0  0
M  END

HMDB0038766
     RDKit          3D
2''-O-trans-p-Coumaroylastragalin
 69 73  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061310382D          

 43 47  0  0  0  0            999 V2000
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    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 15  1  0  0  0  0
 28 25  1  0  0  0  0
 28 27  2  0  0  0  0
 29 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 13  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 22  2  0  0  0  0
 37 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39 26  1  0  0  0  0
 40 20  1  0  0  0  0
 40 27  1  0  0  0  0
 41 21  1  0  0  0  0
 41 30  1  0  0  0  0
 42 22  1  0  0  0  0
 42 29  1  0  0  0  0
 43 28  1  0  0  0  0
 43 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038766

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2/b10-3+

> <INCHI_KEY>
IKONEAPXVKTZFF-XCVCLJGOSA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.5196

> <EXACT_MASS>
594.137340918

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
58.73108290274789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.889055421999999

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.395371624936944

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433416861502846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810930189161056

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999993

> <JCHEM_REFRACTIVITY>
148.8432

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038766
     RDKit          3D
2''-O-trans-p-Coumaroylastragalin
 69 73  0  0  0  0  0  0  0  0999 V2000
    2.1448   -2.2127    0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -1.0046    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -0.7559    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    0.4495    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    0.7474    1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254    2.0508    2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592    2.4294    2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127    1.4204    3.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8506    1.8018    4.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.1053    3.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965   -0.2309    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -0.0272   -0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -0.3712   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    0.3309   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -0.0496    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -0.2792    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -1.5241    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -2.7863    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -2.9438    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -4.1950    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -5.3122    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -6.5508   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -5.1650   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -3.9407   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -1.5970   -0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3102   -0.5496   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6867   -0.6861   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354    0.4040   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9061    0.2838   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.6730   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.8512    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723    3.1259    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454    0.7367    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    0.8740    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103    2.0112    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    1.7322   -0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    2.2326   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    3.6788   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    4.1594   -2.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    1.4832   -2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    2.0733   -3.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    0.0403   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.1987   -2.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -1.6051    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    1.2694    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    2.8735    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133    3.4761    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    2.0055    5.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568   -0.6647    3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203   -1.2628    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -1.4641   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    0.2713   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -2.0891    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -4.2256    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -7.1448    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -6.0540   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -3.8573   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0964   -1.6736   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4723    0.1845    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7014    2.5300   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287    3.9514    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    2.2129   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    4.3441   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    3.7496   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    5.0865   -2.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    1.5491   -3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    1.7490   -3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.5795   -3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    0.0530   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 14 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  5  1  0
 42 13  1  0
 34 16  1  0
 24 18  1  0
 33 26  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
 32 61  1  0
 37 62  1  0
 38 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    6   14                                                       
CONECT    2    7   14                                                       
CONECT    3   10   14                                                       
CONECT    4    8   15                                                       
CONECT    5    9   15                                                       
CONECT    6    1   16                                                       
CONECT    7    2   16                                                       
CONECT    8    4   17                                                       
CONECT    9    5   17                                                       
CONECT   10    3   22                                                       
CONECT   11   18   19                                                       
CONECT   12   18   20                                                       
CONECT   13   21   31                                                       
CONECT   14    1    2    3                                                  
CONECT   15    4    5   27                                                  
CONECT   16    6    7   32                                                  
CONECT   17    8    9   33                                                  
CONECT   18   11   12   34                                                  
CONECT   19   11   23   35                                                  
CONECT   20   12   23   40                                                  
CONECT   21   13   24   41                                                  
CONECT   22   10   36   42                                                  
CONECT   23   19   20   25                                                  
CONECT   24   21   26   37                                                  
CONECT   25   23   28   38                                                  
CONECT   26   24   29   39                                                  
CONECT   27   15   28   40                                                  
CONECT   28   25   27   43                                                  
CONECT   29   26   30   42                                                  
CONECT   30   29   41   43                                                  
CONECT   31   13                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   22                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   20   27                                                       
CONECT   41   21   30                                                       
CONECT   42   22   29                                                       
CONECT   43   28   30                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0038766
HETATM    1  O1  UNL     1       2.145  -2.213   0.052  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.531  -1.005   0.219  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.741  -0.756   0.989  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.222   0.449   1.212  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.426   0.747   1.974  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.825   2.051   2.130  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.959   2.429   2.836  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.713   1.420   3.408  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.851   1.802   4.117  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.328   0.105   3.263  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.197  -0.231   2.553  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.761  -0.027  -0.353  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.612  -0.371  -1.083  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.631   0.331  -0.722  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.353  -0.050   0.408  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.714  -0.279   0.238  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.199  -1.524   0.090  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.473  -2.786   0.105  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.197  -2.944   0.518  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.575  -4.195   0.468  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.230  -5.312   0.000  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.563  -6.551  -0.033  1.00  0.00           O  
HETATM   23  C18 UNL     1      -2.531  -5.165  -0.423  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.130  -3.941  -0.371  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.530  -1.597  -0.090  1.00  0.00           O  
HETATM   26  C20 UNL     1      -5.310  -0.550  -0.119  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.687  -0.686  -0.312  1.00  0.00           C  
HETATM   28  C22 UNL     1      -7.535   0.404  -0.347  1.00  0.00           C  
HETATM   29  O7  UNL     1      -8.906   0.284  -0.540  1.00  0.00           O  
HETATM   30  C23 UNL     1      -7.042   1.673  -0.191  1.00  0.00           C  
HETATM   31  C24 UNL     1      -5.691   1.851   0.001  1.00  0.00           C  
HETATM   32  O8  UNL     1      -5.172   3.126   0.160  1.00  0.00           O  
HETATM   33  C25 UNL     1      -4.845   0.737   0.035  1.00  0.00           C  
HETATM   34  C26 UNL     1      -3.492   0.874   0.220  1.00  0.00           C  
HETATM   35  O9  UNL     1      -3.010   2.011   0.362  1.00  0.00           O  
HETATM   36  O10 UNL     1      -0.432   1.732  -0.601  1.00  0.00           O  
HETATM   37  C27 UNL     1       0.506   2.233  -1.465  1.00  0.00           C  
HETATM   38  C28 UNL     1       0.226   3.679  -1.819  1.00  0.00           C  
HETATM   39  O11 UNL     1       1.202   4.159  -2.700  1.00  0.00           O  
HETATM   40  C29 UNL     1       0.640   1.483  -2.765  1.00  0.00           C  
HETATM   41  O12 UNL     1       1.670   2.073  -3.481  1.00  0.00           O  
HETATM   42  C30 UNL     1       0.956   0.040  -2.556  1.00  0.00           C  
HETATM   43  O13 UNL     1       2.305  -0.199  -2.788  1.00  0.00           O  
HETATM   44  H1  UNL     1       4.270  -1.605   1.397  1.00  0.00           H  
HETATM   45  H2  UNL     1       3.644   1.269   0.774  1.00  0.00           H  
HETATM   46  H3  UNL     1       5.241   2.874   1.681  1.00  0.00           H  
HETATM   47  H4  UNL     1       7.213   3.476   2.918  1.00  0.00           H  
HETATM   48  H5  UNL     1       8.816   2.005   5.120  1.00  0.00           H  
HETATM   49  H6  UNL     1       7.957  -0.665   3.735  1.00  0.00           H  
HETATM   50  H7  UNL     1       5.920  -1.263   2.460  1.00  0.00           H  
HETATM   51  H8  UNL     1       0.497  -1.464  -1.076  1.00  0.00           H  
HETATM   52  H9  UNL     1      -1.306   0.271  -1.632  1.00  0.00           H  
HETATM   53  H10 UNL     1      -0.645  -2.089   0.905  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.454  -4.226   0.824  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.622  -7.145   0.781  1.00  0.00           H  
HETATM   56  H13 UNL     1      -3.060  -6.054  -0.798  1.00  0.00           H  
HETATM   57  H14 UNL     1      -4.172  -3.857  -0.718  1.00  0.00           H  
HETATM   58  H15 UNL     1      -7.096  -1.674  -0.436  1.00  0.00           H  
HETATM   59  H16 UNL     1      -9.472   0.184   0.312  1.00  0.00           H  
HETATM   60  H17 UNL     1      -7.701   2.530  -0.221  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.729   3.951   0.145  1.00  0.00           H  
HETATM   62  H19 UNL     1       1.492   2.213  -0.952  1.00  0.00           H  
HETATM   63  H20 UNL     1       0.246   4.344  -0.930  1.00  0.00           H  
HETATM   64  H21 UNL     1      -0.781   3.750  -2.284  1.00  0.00           H  
HETATM   65  H22 UNL     1       0.946   5.086  -2.987  1.00  0.00           H  
HETATM   66  H23 UNL     1      -0.318   1.549  -3.354  1.00  0.00           H  
HETATM   67  H24 UNL     1       2.519   1.749  -3.064  1.00  0.00           H  
HETATM   68  H25 UNL     1       0.317  -0.579  -3.218  1.00  0.00           H  
HETATM   69  H26 UNL     1       2.808   0.053  -1.976  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   44
CONECT    4    5   45
CONECT    5    6    6   11
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   11   49
CONECT   11   50
CONECT   12   13
CONECT   13   14   42   51
CONECT   14   15   36   52
CONECT   15   16
CONECT   16   17   17   34
CONECT   17   18   25
CONECT   18   19   19   24
CONECT   19   20   53
CONECT   20   21   21   54
CONECT   21   22   23
CONECT   22   55
CONECT   23   24   24   56
CONECT   24   57
CONECT   25   26
CONECT   26   27   27   33
CONECT   27   28   58
CONECT   28   29   30   30
CONECT   29   59
CONECT   30   31   60
CONECT   31   32   33   33
CONECT   32   61
CONECT   33   34
CONECT   34   35   35
CONECT   36   37
CONECT   37   38   40   62
CONECT   38   39   63   64
CONECT   39   65
CONECT   40   41   42   66
CONECT   41   67
CONECT   42   43   68
CONECT   43   69
END

HMDB0038766
     RDKit          3D
2''-O-trans-p-Coumaroylastragalin
 69 73  0  0  0  0  0  0  0  0999 V2000
    2.1448   -2.2127    0.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -1.0046    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -0.7559    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    0.4495    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    0.7474    1.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8254    2.0508    2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592    2.4294    2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127    1.4204    3.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8506    1.8018    4.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.1053    3.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965   -0.2309    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -0.0272   -0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -0.3712   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    0.3309   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -0.0496    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -0.2792    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -1.5241    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -2.7863    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -2.9438    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -4.1950    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -5.3122    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -6.5508   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -5.1650   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -3.9407   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -1.5970   -0.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3102   -0.5496   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6867   -0.6861   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354    0.4040   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9061    0.2838   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.6730   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.8512    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723    3.1259    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454    0.7367    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    0.8740    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103    2.0112    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    1.7322   -0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    2.2326   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    3.6788   -1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    4.1594   -2.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    1.4832   -2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    2.0733   -3.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    0.0403   -2.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.1987   -2.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696   -1.6051    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    1.2694    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    2.8735    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133    3.4761    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    2.0055    5.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568   -0.6647    3.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203   -1.2628    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -1.4641   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    0.2713   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -2.0891    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -4.2256    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -7.1448    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -6.0540   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -3.8573   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0964   -1.6736   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4723    0.1845    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7014    2.5300   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287    3.9514    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    2.2129   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    4.3441   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    3.7496   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    5.0865   -2.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    1.5491   -3.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    1.7490   -3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.5795   -3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    0.0530   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 14 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  5  1  0
 42 13  1  0
 34 16  1  0
 24 18  1  0
 33 26  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 19 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
 32 61  1  0
 37 62  1  0
 38 63  1  0
 38 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-(2''-P-coumarylglucoside)	HMDB
Kaempferol 3-(e-P-coumarylglucoside)	HMDB
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₀H₂₆O₁₃

Average Molecular Weight

594.5196

Monoisotopic Molecular Weight

594.137340918

IUPAC Name

2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

137018-32-7

SMILES

OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O

InChI Identifier

InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2/b10-3+

InChI Key

IKONEAPXVKTZFF-XCVCLJGOSA-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

Flavonoid-3-o-glycoside
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Pyranone
Benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Pyran
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038766)
Cell membrane (HMDB: HMDB0038766)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038766)

Source

Exogenous

Exogenous (HMDB: HMDB0038766)

Food

Food (HMDB: HMDB0038766)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0038766)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038766)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	2.95	ALOGPS
logP	2.89	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.84 m³·mol⁻¹	ChemAxon
Polarizability	58.73 Å³	ChemAxon
Number of Rings	5	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]+	226.195	30932474
DeepCCS	[M-H]-	224.37	30932474
DeepCCS	[M-2H]-	257.612	30932474
DeepCCS	[M+Na]+	231.807	30932474
AllCCS	[M+H]+	233.7	32859911
AllCCS	[M+H-H2O]+	232.3	32859911
AllCCS	[M+NH4]+	235.0	32859911
AllCCS	[M+Na]+	235.3	32859911
AllCCS	[M-H]-	227.0	32859911
AllCCS	[M+Na-2H]-	228.5	32859911
AllCCS	[M+HCOO]-	230.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2''-O-trans-p-Coumaroylastragalin	OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O	7552.0	Standard polar	33892256
2''-O-trans-p-Coumaroylastragalin	OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O	5268.1	Standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin	OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O	5902.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2''-O-trans-p-Coumaroylastragalin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5678.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)=C(C3=CC=C(O)C=C3)OC2=C1	5710.4	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1)=C(C1=CC=C(O)C=C1)O2	5669.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5669.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C=C1	5717.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5684.3	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5666.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5551.2	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C=C1	5595.3	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5546.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5509.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1)=C(C1=CC=C(O)C=C1)O2	5530.3	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1)=C(C1=CC=C(O)C=C1)O2	5540.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C=C1	5556.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5522.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5530.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C=C1	5559.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5566.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5583.4	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5576.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5559.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5553.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5593.7	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5608.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5607.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)=C(C3=CC=C(O)C=C3)OC2=C1	5535.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)=C(C3=CC=C(O)C=C3)OC2=C1	5555.8	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)=C(C3=CC=C(O)C=C3)OC2=C1	5570.7	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5443.4	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5459.7	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5449.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5482.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	5485.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	5501.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5499.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)=C(C3=CC=C(O)C=C3)OC2=C1	5392.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)=C(C3=CC=C(O)C=C3)OC2=C1	5391.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C=C1	5426.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5389.4	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5417.8	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)=C(C3=CC=C(O)C=C3)OC2=C1	5421.8	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5443.7	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5400.3	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5441.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5399.7	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C=C1	5430.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5377.8	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5376.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C=C1	5397.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1)=C(C1=CC=C(O)C=C1)O2	5396.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5458.8	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5425.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5421.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5402.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5418.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5413.2	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5438.3	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5448.2	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5466.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5433.4	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5486.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5469.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5493.7	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5296.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5380.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5326.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5312.4	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5351.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	5352.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	5386.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5386.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	5339.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	5375.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5371.2	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5333.8	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5408.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)=C(C3=CC=C(O)C=C3)OC2=C1	5270.2	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5287.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5254.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5272.3	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5235.7	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C=C1	5290.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5318.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5288.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5296.4	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5327.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5278.4	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5262.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5286.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5266.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5293.7	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5310.2	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5362.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	5314.0	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	5311.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5350.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	5347.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	5376.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	5930.7	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)=C(C3=CC=C(O)C=C3)OC2=C1	5927.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1)=C(C1=CC=C(O)C=C1)O2	5903.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5898.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C=C1	5949.8	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5951.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5929.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	6001.3	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C=C1	6058.2	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5997.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	5971.2	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1)=C(C1=CC=C(O)C=C1)O2	5978.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1)=C(C1=CC=C(O)C=C1)O2	5993.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C=C1	6029.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5962.9	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5975.6	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C=C1	6015.7	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	6021.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	6030.1	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	6032.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C(C)(C)C	5998.4	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	6002.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O	6050.3	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	6053.5	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6057.3	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)=C(C3=CC=C(O)C=C3)OC2=C1	5991.2	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C=C3)=C(C3=CC=C(O)C=C3)OC2=C1	5999.4	Semi standard non polar	33892256
2''-O-trans-p-Coumaroylastragalin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C=C3)=C(C3=CC=C(O)C=C3)OC2=C1	6017.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-007k-9821140000-7bb9e52689d38b61e49b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (1 TMS) - 70eV, Positive	splash10-0udj-2910012000-66149f32f6cf24931160	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS ("2''-O-trans-p-Coumaroylastragalin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-O-trans-p-Coumaroylastragalin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-trans-p-Coumaroylastragalin 10V, Positive-QTOF	splash10-000j-0490450000-e84cfdb43ba056470c4f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-trans-p-Coumaroylastragalin 20V, Positive-QTOF	splash10-000i-0290100000-7e718bb56e4ced16debf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-trans-p-Coumaroylastragalin 40V, Positive-QTOF	splash10-000i-1690000000-16e06b169c1be07d3a1b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-trans-p-Coumaroylastragalin 10V, Negative-QTOF	splash10-01rg-1872790000-984c05298bab9ba7a230	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-trans-p-Coumaroylastragalin 20V, Negative-QTOF	splash10-01p9-0981210000-331d1a8e79ee8e8cf503	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-trans-p-Coumaroylastragalin 40V, Negative-QTOF	splash10-029j-1950000000-b92582b9af31d63e0d54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-trans-p-Coumaroylastragalin 10V, Negative-QTOF	splash10-0006-0000090000-65f1231adc52f8769c34	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-trans-p-Coumaroylastragalin 20V, Negative-QTOF	splash10-0006-0050090000-9fa212501e54ebd55371	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-trans-p-Coumaroylastragalin 40V, Negative-QTOF	splash10-001i-0090000000-5a06cb6e7f517e31e673	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-trans-p-Coumaroylastragalin 10V, Positive-QTOF	splash10-000i-0090020000-ea4643f5c9b7371a7917	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-trans-p-Coumaroylastragalin 20V, Positive-QTOF	splash10-000b-0090090000-9c2f4f154abff7dede3e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-trans-p-Coumaroylastragalin 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018183

KNApSAcK ID

C00005849

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752460

PDB ID

Not Available

ChEBI ID

169583

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 2''-O-trans-p-Coumaroylastragalin (HMDB0038766)

MOL for HMDB0038766 (2''-O-trans-p-Coumaroylastragalin)

3D MOL for HMDB0038766 (2''-O-trans-p-Coumaroylastragalin)

3D SDF for HMDB0038766 (2''-O-trans-p-Coumaroylastragalin)

3D-SDF for HMDB0038766 (2''-O-trans-p-Coumaroylastragalin)

PDB for HMDB0038766 (2''-O-trans-p-Coumaroylastragalin)

3D PDB for HMDB0038766 (2''-O-trans-p-Coumaroylastragalin)

SMILES for HMDB0038766 (2''-O-trans-p-Coumaroylastragalin)

INCHI for HMDB0038766 (2''-O-trans-p-Coumaroylastragalin)

Structure for HMDB0038766 (2''-O-trans-p-Coumaroylastragalin)

3D Structure for HMDB0038766 (2''-O-trans-p-Coumaroylastragalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra