NP-MRD: Showing NP-Card for (2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate (NP0255036)

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Record Information

Version

1.0

Created at

2022-09-07 19:23:04 UTC

Updated at

2022-09-07 19:23:04 UTC

NP-MRD ID

NP0255036

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

Description

(2R,3S,4R,5S,6S)-6-{[(3S,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate 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. (2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate is found in Ammi majus. Based on a literature review very few articles have been published on (2R,3S,4R,5S,6S)-6-{[(3S,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221232D          

 56 61  0  0  1  0            999 V2000
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    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
   -3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   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    0.8250    0.0000 C   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    4.2868   -0.0000    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  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
   -3.5724   -2.8875    0.0000 C   0  0  1  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  2  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  1  0  0  0
 35 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 11 51  1  0  0  0  0
 51 52  1  1  0  0  0
  9 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
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   -7.2125   -4.2449    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1596   -3.4892   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8574   -2.3094   -1.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3686   -1.1437   -2.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -2.3461   -1.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210   -1.5224   -0.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9594   -0.7713   -1.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -1.0034   -0.7886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1138    0.2901   -0.2098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1116    1.0852    0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    2.4160    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    3.3340    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    3.0084    2.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    1.7564    2.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    1.4875    4.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.4744    4.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    2.2294    5.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9656    6.4673   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    6.9036   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    8.2809   -1.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2572   -0.5448    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6661   -2.7475    0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8417   -2.1510    0.9665 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8623   -1.3160    2.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0111   -0.2427    2.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362   -1.3513   -0.1831 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8320   -1.2969   -0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   -2.0959   -1.4333 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7995   -1.6706   -2.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -1.9869   -1.6431 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2460   -3.1147   -2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3434    0.4151   -0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3676   -5.6846    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8015   -6.2443   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6173   -1.9213   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276   -3.2381   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -1.4958   -3.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5719   -0.4585   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995   -0.6322   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -2.2076    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -1.7792    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    0.8611   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    0.9268    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.4720    4.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    1.9512    5.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    4.5373    4.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5301    8.9512   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072221232D          

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  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
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 15 23  1  0  0  0  0
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 24 31  1  0  0  0  0
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 35 36  1  1  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  1  0  0  0
 35 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 11 51  1  0  0  0  0
 51 52  1  1  0  0  0
  9 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0255036

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](COC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O21/c1-11-29(51-12(2)37)26(46)28(48)34(50-11)56-32-25(45)22(42)19(10-49-33-27(47)24(44)21(41)18(9-36)53-33)54-35(32)55-31-23(43)20-16(40)7-15(39)8-17(20)52-30(31)13-3-5-14(38)6-4-13/h3-8,11,18-19,21-22,24-29,32-36,38-42,44-48H,9-10H2,1-2H3/t11-,18-,19+,21-,22+,24+,25-,26-,27-,28+,29-,32+,33?,34+,35?/m1/s1

> <INCHI_KEY>
GLBNIGIHMJUSCH-XZLXAPMVSA-N

> <FORMULA>
C35H42O21

> <MOLECULAR_WEIGHT>
798.7

> <EXACT_MASS>
798.221858372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.41356583098678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-6-{[(3S,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_LOGP>
-1.894905888666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869686646052863

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372346779186615

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
330.51

> <JCHEM_REFRACTIVITY>
179.72900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S,6S)-6-{[(3S,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   53                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   15   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   14   33                                                  
CONECT   33   32                                                            
CONECT   34   12   35                                                       
CONECT   35   34   36   49                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
CONECT   49   35   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   11   52                                                  
CONECT   52   51                                                            
CONECT   53    9   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    5   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,4R,5S,6S)-6-{[(3S,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₃₅H₄₂O₂₁

Average Mass

798.7000 Da

Monoisotopic Mass

798.22186 Da

IUPAC Name

Traditional Name

(2R,3S,4R,5S,6S)-6-{[(3S,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](COC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C35H42O21/c1-11-29(51-12(2)37)26(46)28(48)34(50-11)56-32-25(45)22(42)19(10-49-33-27(47)24(44)21(41)18(9-36)53-33)54-35(32)55-31-23(43)20-16(40)7-15(39)8-17(20)52-30(31)13-3-5-14(38)6-4-13/h3-8,11,18-19,21-22,24-29,32-36,38-42,44-48H,9-10H2,1-2H3/t11-,18-,19+,21-,22+,24+,25-,26-,27-,28+,29-,32+,33?,34+,35?/m1/s1

InChI Key

GLBNIGIHMJUSCH-XZLXAPMVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ammi majus	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-1.9	ChemAxon
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	330.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	179.73 m³·mol⁻¹	ChemAxon
Polarizability	75.41 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

163092975

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate (NP0255036)

MOL for NP0255036 ((2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D MOL for NP0255036 ((2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D SDF for NP0255036 ((2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D-SDF for NP0255036 ((2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

PDB for NP0255036 ((2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D PDB for NP0255036 ((2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

SMILES for NP0255036 ((2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

INCHI for NP0255036 ((2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

Structure for NP0255036 ((2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D Structure for NP0255036 ((2r,3s,4r,5s,6s)-6-{[(3s,4r,5r,6s)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-({[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate)