NP-MRD: Showing NP-Card for 7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid. (NP0028595)

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Record Information

Version

2.0

Created at

2021-06-19 20:26:29 UTC

Updated at

2021-06-29 23:55:28 UTC

NP-MRD ID

NP0028595

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid.

Provided By

JEOL Database JEOL Logo

Description

7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid. is found in maize bran and Zea mays . 7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid. was first documented in 2005 (Bunzel, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122263D          

 71 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 40 69  1  0
 20 56  1  0
 42 70  1  0
M  END


  Mrv1652306192122263D          

 71 73  0  0  0  0            999 V2000
    2.2499   -0.6822   -3.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -0.1011   -2.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    0.9612   -2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    1.5633   -3.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    2.6537   -3.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    3.2933   -5.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    3.5315   -6.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    4.1816   -7.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    4.3925   -8.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    4.5337   -7.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    3.1121   -2.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    2.5192   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    1.4651   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    0.8417   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.6568    0.4167 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0736    1.0058    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    1.3715    1.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -0.0234   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    1.8296    1.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0323    2.6967    1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.5269    2.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.0436    3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.2413    4.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.8975    5.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -1.3805    5.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -1.8658    3.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -3.0366    4.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -1.3318    2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -1.9796    2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -3.3022    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -3.9521    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -5.3263    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -6.2850    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -7.6344    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -8.0290    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847   -8.4342    1.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -3.2589    1.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -1.9461    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616   -1.1626    2.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9237   -1.7600    2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -1.3224    2.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -0.0263    3.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -0.1338    2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.5263   -3.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.0320   -4.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -1.0705   -4.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618    1.1891   -4.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    3.5965   -5.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    3.2672   -6.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    4.9452   -8.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    3.9377   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    2.8761   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.6451   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -0.1740   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    2.3660    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    2.4855    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.4656    3.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -1.3677    4.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -0.3864    5.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -2.0476    5.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -3.1879    5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -3.8363    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -5.5488    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742   -6.1235    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -9.2988    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747   -3.7567    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0114   -2.0261    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0983   -2.6283    3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6983   -1.0198    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.1924    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    0.2949    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
 24 25  1  0  0  0  0
  6  5  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
 21 19  1  0  0  0  0
  3  2  1  0  0  0  0
 19 15  1  0  0  0  0
 13  3  2  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 16 17  2  0  0  0  0
  3  4  1  0  0  0  0
 16 18  1  0  0  0  0
 13 14  1  0  0  0  0
  5 11  1  0  0  0  0
 37 38  1  0  0  0  0
  7  6  2  0  0  0  0
 38 41  2  0  0  0  0
 28 43  2  0  0  0  0
 41 29  1  0  0  0  0
 29 30  2  0  0  0  0
 43 21  1  0  0  0  0
 30 31  1  0  0  0  0
 31 37  2  0  0  0  0
  7  8  1  0  0  0  0
 31 32  1  0  0  0  0
 21 22  2  0  0  0  0
 32 33  2  0  0  0  0
 11 12  2  0  0  0  0
 33 34  1  0  0  0  0
 22 23  1  0  0  0  0
 34 35  2  0  0  0  0
  8 10  1  0  0  0  0
 34 36  1  0  0  0  0
 23 26  2  0  0  0  0
 38 39  1  0  0  0  0
 26 28  1  0  0  0  0
 39 40  1  0  0  0  0
 29 28  1  0  0  0  0
  4  5  2  0  0  0  0
 19 20  1  0  0  0  0
 15 14  1  0  0  0  0
 23 24  1  0  0  0  0
 41 42  1  0  0  0  0
  4 47  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
  7 49  1  0  0  0  0
  6 48  1  0  0  0  0
 10 50  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 43 71  1  0  0  0  0
 22 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 27 61  1  0  0  0  0
 19 55  1  0  0  0  0
 15 53  1  0  0  0  0
 18 54  1  0  0  0  0
 37 66  1  0  0  0  0
 30 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 36 65  1  0  0  0  0
 40 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 20 56  1  0  0  0  0
 42 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028595

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C(O[C@]([H])(C(=O)O[H])[C@@]([H])(O[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C(=C2[H])C2=C([H])C(\C([H])=C(/[H])C(=O)O[H])=C([H])C(OC([H])([H])[H])=C2O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H28O13/c1-40-21-11-15(5-8-24(31)32)4-7-20(21)43-29(30(38)39)26(35)17-13-19(28(37)23(14-17)42-3)18-10-16(6-9-25(33)34)12-22(41-2)27(18)36/h4-14,26,29,35-37H,1-3H3,(H,31,32)(H,33,34)(H,38,39)/b8-5+,9-6+/t26-,29-/m0/s1

> <INCHI_KEY>
VSELDSTVCZAGOR-KQJQHPCASA-N

> <FORMULA>
C30H28O13

> <MOLECULAR_WEIGHT>
596.541

> <EXACT_MASS>
596.152990962

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.34102422794004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-{4-[(1S,2S)-1-carboxy-2-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl}-2-hydroxyethoxy]-3-methoxyphenyl}prop-2-enoic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.4924141313333337

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4891761604566156

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.937888543484824

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6194687535611454

> <JCHEM_POLAR_SURFACE_AREA>
209.51

> <JCHEM_REFRACTIVITY>
151.41759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{4-[(1S,2S)-1-carboxy-2-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl}-2-hydroxyethoxy]-3-methoxyphenyl}prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
    2.2499   -0.6822   -3.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -0.1011   -2.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    0.9612   -2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    1.5633   -3.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    2.6537   -3.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    3.2933   -5.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    3.5315   -6.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    4.1816   -7.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    4.3925   -8.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455    4.5337   -7.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    3.1121   -2.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    2.5192   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    1.4651   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    0.8417   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.6568    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0736    1.0058    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    1.3715    1.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -0.0234   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    1.8296    1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    2.6967    1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.5269    2.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.0436    3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.2413    4.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.8975    5.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -1.3805    5.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -1.8658    3.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -3.0366    4.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069   -1.3318    2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -1.9796    2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -3.3022    2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -3.9521    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -5.3263    1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -6.2850    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -7.6344    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -8.0290    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847   -8.4342    1.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -3.2589    1.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -1.9461    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616   -1.1626    2.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9237   -1.7600    2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -1.3224    2.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -0.0263    3.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -0.1338    2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.5263   -3.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.0320   -4.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -1.0705   -4.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618    1.1891   -4.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    3.5965   -5.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    3.2672   -6.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    4.9452   -8.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705    3.9377   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    2.8761   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.6451   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -0.1740   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    2.3660    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758    2.4855    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.4656    3.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -1.3677    4.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -0.3864    5.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -2.0476    5.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -3.1879    5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -3.8363    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -5.5488    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742   -6.1235    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -9.2988    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747   -3.7567    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0114   -2.0261    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0983   -2.6283    3.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6983   -1.0198    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.1924    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    0.2949    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
 24 25  1  0
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 42 70  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.250  -0.682  -3.904  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.795  -0.101  -2.686  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.932   0.961  -2.785  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.517   1.563  -3.976  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.369   2.654  -3.957  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.850   3.293  -5.189  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.073   3.531  -6.257  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.552   4.182  -7.484  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.142   4.393  -8.463  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.845   4.534  -7.447  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.862   3.112  -2.728  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.453   2.519  -1.534  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.457   1.465  -1.566  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.839   0.842  -0.404  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.697   1.657   0.417  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.074   1.006   0.531  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.941   1.371   1.315  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.278  -0.023  -0.325  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.114   1.830   1.838  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.032   2.697   1.804  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.762   0.527   2.538  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.659  -0.044   3.455  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.346  -1.241   4.095  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.140  -1.898   5.004  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.453  -1.381   5.191  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.117  -1.866   3.825  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.172  -3.037   4.489  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.807  -1.332   2.914  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.098  -1.980   2.609  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.132  -3.302   2.131  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.339  -3.952   1.831  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.288  -5.326   1.313  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.160  -6.285   1.658  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.016  -7.634   1.099  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.174  -8.029   0.316  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.985  -8.434   1.573  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.548  -3.259   1.984  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.551  -1.946   2.454  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.662  -1.163   2.653  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.924  -1.760   2.379  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.329  -1.322   2.761  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.365  -0.026   3.225  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.451  -0.134   2.270  0.00  0.00           C+0
HETATM   44  H   UNK     0       2.898  -1.526  -3.648  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.846   0.032  -4.481  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.413  -1.071  -4.493  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.862   1.189  -4.934  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.895   3.596  -5.187  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.979   3.267  -6.279  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.001   4.945  -8.323  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.571   3.938  -2.689  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.856   2.876  -0.591  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.857   2.645  -0.037  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.486  -0.174  -0.895  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.841   2.366   2.460  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.576   2.486   2.586  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.599   0.466   3.651  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.013  -1.368   4.250  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.422  -0.386   5.649  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.978  -2.048   5.882  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.592  -3.188   5.077  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.190  -3.836   2.004  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.464  -5.549   0.636  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.974  -6.123   2.353  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.798  -9.299   1.151  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.475  -3.757   1.719  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.011  -2.026   1.320  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.098  -2.628   3.023  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.698  -1.020   2.601  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.315   0.192   3.282  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.142   0.295   1.543  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    2   13    4                                                  
CONECT    4    3    5   47                                                  
CONECT    5    6   11    4                                                  
CONECT    6    5    7   48                                                  
CONECT    7    6    8   49                                                  
CONECT    8    9    7   10                                                  
CONECT    9    8                                                            
CONECT   10    8   50                                                       
CONECT   11    5   12   51                                                  
CONECT   12   13   11   52                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   19   16   14   53                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   54                                                       
CONECT   19   21   15   20   55                                             
CONECT   20   19   56                                                       
CONECT   21   19   43   22                                                  
CONECT   22   21   23   57                                                  
CONECT   23   22   26   24                                                  
CONECT   24   25   23                                                       
CONECT   25   24   58   59   60                                             
CONECT   26   27   23   28                                                  
CONECT   27   26   61                                                       
CONECT   28   43   26   29                                                  
CONECT   29   41   30   28                                                  
CONECT   30   29   31   62                                                  
CONECT   31   30   37   32                                                  
CONECT   32   31   33   63                                                  
CONECT   33   32   34   64                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   65                                                       
CONECT   37   38   31   66                                                  
CONECT   38   37   41   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   67   68   69                                             
CONECT   41   38   29   42                                                  
CONECT   42   41   70                                                       
CONECT   43   28   21   71                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   15                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   22                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
CONECT   62   30                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   40                                                            
CONECT   68   40                                                            
CONECT   69   40                                                            
CONECT   70   42                                                            
CONECT   71   43                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
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   -0.8624    3.1121   -2.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8389    0.8417   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.6568    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4215   -0.3864    5.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -2.0476    5.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -3.1879    5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0
 24 25  1  0
  6  5  1  0
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 12 13  1  0
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  3  2  1  0
 19 15  1  0
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  2  1  1  0
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 37 38  1  0
  7  6  2  0
 38 41  2  0
 28 43  2  0
 41 29  1  0
 29 30  2  0
 43 21  1  0
 30 31  1  0
 31 37  2  0
  7  8  1  0
 31 32  1  0
 21 22  2  0
 32 33  2  0
 11 12  2  0
 33 34  1  0
 22 23  1  0
 34 35  2  0
  8 10  1  0
 34 36  1  0
 23 26  2  0
 38 39  1  0
 26 28  1  0
 39 40  1  0
 29 28  1  0
  4  5  2  0
 19 20  1  0
 15 14  1  0
 23 24  1  0
 41 42  1  0
  4 47  1  0
 11 51  1  0
 12 52  1  0
  7 49  1  0
  6 48  1  0
 10 50  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 43 71  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 19 55  1  0
 15 53  1  0
 18 54  1  0
 37 66  1  0
 30 62  1  0
 32 63  1  0
 33 64  1  0
 36 65  1  0
 40 67  1  0
 40 68  1  0
 40 69  1  0
 20 56  1  0
 42 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₈O₁₃

Average Mass

596.5410 Da

Monoisotopic Mass

596.15299 Da

IUPAC Name

(2E)-3-{4-[(1S,2S)-1-carboxy-2-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl}-2-hydroxyethoxy]-3-methoxyphenyl}prop-2-enoic acid

Traditional Name

(2E)-3-{4-[(1S,2S)-1-carboxy-2-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl}-2-hydroxyethoxy]-3-methoxyphenyl}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(\[H])=C(/[H])C1=C([H])C(OC([H])([H])[H])=C(O[C@]([H])(C(=O)O[H])[C@@]([H])(O[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C(=C2[H])C2=C([H])C(\C([H])=C(/[H])C(=O)O[H])=C([H])C(OC([H])([H])[H])=C2O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C30H28O13/c1-40-21-11-15(5-8-24(31)32)4-7-20(21)43-29(30(38)39)26(35)17-13-19(28(37)23(14-17)42-3)18-10-16(6-9-25(33)34)12-22(41-2)27(18)36/h4-14,26,29,35-37H,1-3H3,(H,31,32)(H,33,34)(H,38,39)/b8-5+,9-6+/t26-,29-/m0/s1

InChI Key

VSELDSTVCZAGOR-KQJQHPCASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
maize bran	JEOL database	Bunzel, M., et al, Tetrahedron Letts. 46, 5845 (2005)
Zea mays L.	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	3.21	ALOGPS
logP	3.49	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	151.42 m³·mol⁻¹	ChemAxon
Polarizability	60.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Bunzel, M., et al. (2005). Bunzel, M., et al, Tetrahedron Letts. 46, 5845 (2005). Tetrahedron Lett.

Showing NP-Card for 7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid. (NP0028595)

MOL for NP0028595 (7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid.)

3D MOL for NP0028595 (7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid.)

3D SDF for NP0028595 (7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid.)

3D-SDF for NP0028595 (7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid.)

PDB for NP0028595 (7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid.)

3D PDB for NP0028595 (7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid.)

SMILES for NP0028595 (7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid.)

INCHI for NP0028595 (7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid.)

Structure for NP0028595 (7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid.)

3D Structure for NP0028595 (7',8'-dihydro-7'-hydroxy-4-O-8':5':5''-triferulic acid.)