NP-MRD: Showing NP-Card for luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+ (NP0034365)

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Record Information

Version

1.0

Created at

2021-06-20 18:06:56 UTC

Updated at

2021-06-30 00:04:42 UTC

NP-MRD ID

NP0034365

Secondary Accession Numbers

None

Natural Product Identification

Common Name

luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL540214 belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+ is found in Stratiotes aloides. It was first documented in 2009 (Conrad, J., et al.). Based on a literature review very few articles have been published on CHEMBL540214.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120063D          

 72 76  0  0  0  0            999 V2000
    2.5975   -1.8097    1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -1.5564    2.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -1.9304    3.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -0.7585    3.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2008   -0.5742    2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.2187    2.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7795    0.3513    1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    1.6012    1.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9390    2.5054    0.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6428    2.9918    0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6525    2.7856    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    2.1664    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6122    5.2820   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
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 27 57  1  0  0  0  0
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 24 55  1  0  0  0  0
M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.5975   -1.8097    1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -1.5564    2.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1823   -0.7585    3.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
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 44 72  1  0
 41 69  1  1
 42 70  1  0
 39 67  1  6
 40 68  1  0
  4 46  1  1
  3 45  1  0
  9 49  1  6
 35 63  1  1
 36 64  1  0
 37 65  1  6
 38 66  1  0
  8 48  1  1
 33 60  1  0
 33 61  1  0
 32 59  1  6
 34 62  1  0
 12 50  1  0
 30 58  1  0
 18 52  1  0
 14 51  1  0
 21 53  1  0
 22 54  1  0
 27 57  1  0
 26 56  1  0
 24 55  1  0
M  END


  Mrv1652306202120063D          

 72 76  0  0  0  0            999 V2000
    2.5975   -1.8097    1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -1.5564    2.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -1.9304    3.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -0.7585    3.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2008   -0.5742    2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.2187    2.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7795    0.3513    1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    1.6012    1.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9390    2.5054    0.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6428    2.9918    0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    2.3144    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    2.7856    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    2.1664    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.6678    1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    1.0773   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    0.3842   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    0.7895   -0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -0.8025   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -1.1495   -1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -2.3391   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -3.6015   -2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -4.7371   -3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -4.6060   -4.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -5.6767   -5.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -3.3613   -4.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -3.2452   -6.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -2.2295   -4.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.4494   -1.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.6167   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    1.2318   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    3.6647    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    3.3448   -0.3106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8634    4.6629   -0.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2314    4.4205   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    2.5123    0.7865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1064    2.0718    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594    1.2636    1.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5273    0.5844    2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -0.4923    3.6900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7461    0.2766    4.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -0.7369    4.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2885   -1.4986    5.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -1.4852    4.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5118   -1.5561    5.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -1.7298    4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    0.2223    3.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.2047    2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    2.1277    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    1.9905   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    3.6346    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    2.1488    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732   -1.3483   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -3.7079   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -5.6983   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -6.4668   -4.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -4.1545   -6.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -1.2709   -4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    0.8125   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    2.7795   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    5.2093   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175    5.3064    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122    5.2820   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    3.1001    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    2.8299   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    0.5508    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833    0.5167    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -1.4461    3.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448    0.2857    3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.2150    5.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -1.0811    6.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -2.5176    4.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -1.8423    6.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 33 34  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  2  0  0  0  0
  6 39  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 39 41  1  0  0  0  0
 29 30  2  0  0  0  0
 30 11  1  0  0  0  0
 29 15  1  0  0  0  0
 41 43  1  0  0  0  0
 43  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 43 44  1  0  0  0  0
 29 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 28  1  0  0  0  0
 41 42  1  0  0  0  0
 13 14  1  0  0  0  0
 39 40  1  0  0  0  0
 16 17  2  0  0  0  0
  9  8  1  0  0  0  0
 19 20  1  0  0  0  0
 11 10  1  0  0  0  0
  8 37  1  0  0  0  0
 20 21  2  0  0  0  0
 37 35  1  0  0  0  0
 21 22  1  0  0  0  0
 35 32  1  0  0  0  0
 22 23  2  0  0  0  0
 32 31  1  0  0  0  0
 23 25  1  0  0  0  0
 31  9  1  0  0  0  0
 25 27  2  0  0  0  0
 27 20  1  0  0  0  0
 25 26  1  0  0  0  0
 35 36  1  0  0  0  0
 23 24  1  0  0  0  0
 37 38  1  0  0  0  0
  2  1  2  0  0  0  0
  4  2  1  0  0  0  0
  6  7  1  0  0  0  0
 32 33  1  0  0  0  0
  9 10  1  0  0  0  0
  6 47  1  1  0  0  0
 43 71  1  6  0  0  0
 44 72  1  0  0  0  0
 41 69  1  1  0  0  0
 42 70  1  0  0  0  0
 39 67  1  6  0  0  0
 40 68  1  0  0  0  0
  4 46  1  1  0  0  0
  3 45  1  0  0  0  0
  9 49  1  6  0  0  0
 35 63  1  1  0  0  0
 36 64  1  0  0  0  0
 37 65  1  6  0  0  0
 38 66  1  0  0  0  0
  8 48  1  1  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 32 59  1  6  0  0  0
 34 62  1  0  0  0  0
 12 50  1  0  0  0  0
 30 58  1  0  0  0  0
 18 52  1  0  0  0  0
 14 51  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 27 57  1  0  0  0  0
 26 56  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C([H])C(O[H])=C4C(=O)C([H])=C(OC4=C3[H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O17/c28-7-16-18(33)20(35)24(44-26-22(37)19(34)21(36)23(43-26)25(38)39)27(42-16)40-9-4-12(31)17-13(32)6-14(41-15(17)5-9)8-1-2-10(29)11(30)3-8/h1-6,16,18-24,26-31,33-37H,7H2,(H,38,39)/t16-,18-,19+,20+,21+,22-,23+,24-,26+,27-/m1/s1

> <INCHI_KEY>
WVVPBKNYYORVPY-RKYLLTSBSA-N

> <FORMULA>
C27H28O17

> <MOLECULAR_WEIGHT>
624.504

> <EXACT_MASS>
624.132649442

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.82869002197569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-1.315505389

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.29680652289078

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.977050420933845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686503006219696

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
139.31990000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.5975   -1.8097    1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -1.5564    2.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -1.9304    3.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -0.7585    3.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2008   -0.5742    2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.2187    2.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7795    0.3513    1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    1.6012    1.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9390    2.5054    0.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6428    2.9918    0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    2.3144    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    2.7856    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    2.1664    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.6678    1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    1.0773   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    0.3842   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    0.7895   -0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -0.8025   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -1.1495   -1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -2.3391   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -3.6015   -2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -4.7371   -3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -4.6060   -4.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -5.6767   -5.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -3.3613   -4.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -3.2452   -6.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -2.2295   -4.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.4494   -1.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.6167   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    1.2318   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    3.6647    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    3.3448   -0.3106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8634    4.6629   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314    4.4205   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    2.5123    0.7865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1064    2.0718    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594    1.2636    1.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5273    0.5844    2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -0.4923    3.6900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7461    0.2766    4.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -0.7369    4.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2885   -1.4986    5.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -1.4852    4.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5118   -1.5561    5.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -1.7298    4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    0.2223    3.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.2047    2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    2.1277    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    1.9905   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    3.6346    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    2.1488    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732   -1.3483   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -3.7079   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -5.6983   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -6.4668   -4.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -4.1545   -6.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -1.2709   -4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    0.8125   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    2.7795   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    5.2093   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175    5.3064    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122    5.2820   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    3.1001    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    2.8299   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    0.5508    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833    0.5167    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -1.4461    3.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448    0.2857    3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.2150    5.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -1.0811    6.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -2.5176    4.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -1.8423    6.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 33 34  1  0
  2  3  1  0
 11 12  2  0
  6 39  1  0
 12 13  1  0
 13 15  2  0
 39 41  1  0
 29 30  2  0
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 41 43  1  0
 43  4  1  0
  4  5  1  0
  5  6  1  0
 43 44  1  0
 29 28  1  0
 15 16  1  0
 16 18  1  0
 18 19  2  0
 19 28  1  0
 41 42  1  0
 13 14  1  0
 39 40  1  0
 16 17  2  0
  9  8  1  0
 19 20  1  0
 11 10  1  0
  8 37  1  0
 20 21  2  0
 37 35  1  0
 21 22  1  0
 35 32  1  0
 22 23  2  0
 32 31  1  0
 23 25  1  0
 31  9  1  0
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 23 24  1  0
 37 38  1  0
  2  1  2  0
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  6 47  1  1
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 18 52  1  0
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 27 57  1  0
 26 56  1  0
 24 55  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       2.598  -1.810   1.439  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.386  -1.556   2.618  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.266  -1.930   3.583  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.182  -0.759   3.149  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.201  -0.574   2.128  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.914   0.219   2.540  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.780   0.351   1.411  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.491   1.601   1.353  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.939   2.505   0.224  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.643   2.992   0.593  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.483   2.314   0.224  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.653   2.786   0.834  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.876   2.166   0.594  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.966   2.668   1.253  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.947   1.077  -0.273  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.212   0.384  -0.542  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.267   0.790  -0.065  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.152  -0.803  -1.405  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.973  -1.149  -1.941  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.846  -2.339  -2.796  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.267  -3.602  -2.339  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.138  -4.737  -3.146  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.581  -4.606  -4.411  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.427  -5.677  -5.248  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.154  -3.361  -4.866  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.603  -3.245  -6.111  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.276  -2.229  -4.072  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.792  -0.449  -1.765  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.793   0.617  -0.898  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.560   1.232  -0.653  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.776   3.665   0.067  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.116   3.345  -0.311  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.863   4.663  -0.557  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.231   4.420  -0.876  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.793   2.512   0.787  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.106   2.072   0.422  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.959   1.264   1.077  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.527   0.584   2.219  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.659  -0.492   3.690  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.746   0.277   4.223  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.674  -0.737   4.830  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.289  -1.499   5.881  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.566  -1.485   4.346  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.512  -1.556   5.432  0.00  0.00           O+0
HETATM   45  H   UNK     0       2.937  -1.730   4.494  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.581   0.222   3.440  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.547   1.205   2.852  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.425   2.128   2.314  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.919   1.990  -0.741  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.607   3.635   1.512  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.754   2.149   0.969  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.073  -1.348  -1.560  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.683  -3.708  -1.338  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.469  -5.698  -2.766  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.761  -6.467  -4.789  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.621  -4.154  -6.471  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.932  -1.271  -4.450  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.310   0.813  -1.144  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.115   2.780  -1.252  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.396   5.209  -1.383  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.817   5.306   0.329  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.612   5.282  -1.132  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.894   3.100   1.708  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.538   2.830  -0.034  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.034   0.551   0.246  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.483   0.517   2.005  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.081  -1.446   3.349  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.445   0.286   3.525  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.384   0.215   5.294  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.165  -1.081   6.016  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.303  -2.518   4.084  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.975  -1.842   6.206  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    1    4                                                  
CONECT    3    2   45                                                       
CONECT    4   43    5    2   46                                             
CONECT    5    4    6                                                       
CONECT    6   39    5    7   47                                             
CONECT    7    8    6                                                       
CONECT    8    7    9   37   48                                             
CONECT    9    8   31   10   49                                             
CONECT   10   11    9                                                       
CONECT   11   12   30   10                                                  
CONECT   12   11   13   50                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   51                                                       
CONECT   15   13   29   16                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   52                                                  
CONECT   19   18   28   20                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   53                                                  
CONECT   22   21   23   54                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23   55                                                       
CONECT   25   23   27   26                                                  
CONECT   26   25   56                                                       
CONECT   27   25   20   57                                                  
CONECT   28   29   19                                                       
CONECT   29   30   15   28                                                  
CONECT   30   29   11   58                                                  
CONECT   31   32    9                                                       
CONECT   32   35   31   33   59                                             
CONECT   33   34   32   60   61                                             
CONECT   34   33   62                                                       
CONECT   35   37   32   36   63                                             
CONECT   36   35   64                                                       
CONECT   37    8   35   38   65                                             
CONECT   38   37   66                                                       
CONECT   39    6   41   40   67                                             
CONECT   40   39   68                                                       
CONECT   41   39   43   42   69                                             
CONECT   42   41   70                                                       
CONECT   43   41    4   44   71                                             
CONECT   44   43   72                                                       
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   18                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   30                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
CONECT   71   43                                                            
CONECT   72   44                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
    2.5975   -1.8097    1.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -1.5564    2.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -1.9304    3.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -0.7585    3.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2008   -0.5742    2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.2187    2.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7795    0.3513    1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    1.6012    1.3531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9390    2.5054    0.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6428    2.9918    0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    2.3144    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    2.7856    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    2.1664    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.6678    1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    1.0773   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    0.3842   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    0.7895   -0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -0.8025   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -1.1495   -1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -2.3391   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673   -3.6015   -2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -4.7371   -3.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -4.6060   -4.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -5.6767   -5.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -3.3613   -4.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -3.2452   -6.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -2.2295   -4.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.4494   -1.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    0.6167   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    1.2318   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    3.6647    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    3.3448   -0.3106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8634    4.6629   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314    4.4205   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7930    2.5123    0.7865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1064    2.0718    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594    1.2636    1.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5273    0.5844    2.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -0.4923    3.6900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7461    0.2766    4.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -0.7369    4.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2885   -1.4986    5.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -1.4852    4.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5118   -1.5561    5.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -1.7298    4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    0.2223    3.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5473    1.2047    2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    2.1277    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    1.9905   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    3.6346    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7542    2.1488    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732   -1.3483   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -3.7079   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -5.6983   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -6.4668   -4.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -4.1545   -6.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -1.2709   -4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    0.8125   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155    2.7795   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    5.2093   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175    5.3064    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6122    5.2820   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    3.1001    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    2.8299   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335    0.5508    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833    0.5167    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -1.4461    3.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448    0.2857    3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.2150    5.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -1.0811    6.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -2.5176    4.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -1.8423    6.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 33 34  1  0
  2  3  1  0
 11 12  2  0
  6 39  1  0
 12 13  1  0
 13 15  2  0
 39 41  1  0
 29 30  2  0
 30 11  1  0
 29 15  1  0
 41 43  1  0
 43  4  1  0
  4  5  1  0
  5  6  1  0
 43 44  1  0
 29 28  1  0
 15 16  1  0
 16 18  1  0
 18 19  2  0
 19 28  1  0
 41 42  1  0
 13 14  1  0
 39 40  1  0
 16 17  2  0
  9  8  1  0
 19 20  1  0
 11 10  1  0
  8 37  1  0
 20 21  2  0
 37 35  1  0
 21 22  1  0
 35 32  1  0
 22 23  2  0
 32 31  1  0
 23 25  1  0
 31  9  1  0
 25 27  2  0
 27 20  1  0
 25 26  1  0
 35 36  1  0
 23 24  1  0
 37 38  1  0
  2  1  2  0
  4  2  1  0
  6  7  1  0
 32 33  1  0
  9 10  1  0
  6 47  1  1
 43 71  1  6
 44 72  1  0
 41 69  1  1
 42 70  1  0
 39 67  1  6
 40 68  1  0
  4 46  1  1
  3 45  1  0
  9 49  1  6
 35 63  1  1
 36 64  1  0
 37 65  1  6
 38 66  1  0
  8 48  1  1
 33 60  1  0
 33 61  1  0
 32 59  1  6
 34 62  1  0
 12 50  1  0
 30 58  1  0
 18 52  1  0
 14 51  1  0
 21 53  1  0
 22 54  1  0
 27 57  1  0
 26 56  1  0
 24 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₈O₁₇

Average Mass

624.5040 Da

Monoisotopic Mass

624.13265 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C([H])C(O[H])=C4C(=O)C([H])=C(OC4=C3[H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C27H28O17/c28-7-16-18(33)20(35)24(44-26-22(37)19(34)21(36)23(43-26)25(38)39)27(42-16)40-9-4-12(31)17-13(32)6-14(41-15(17)5-9)8-1-2-10(29)11(30)3-8/h1-6,16,18-24,26-31,33-37H,7H2,(H,38,39)/t16-,18-,19+,20+,21+,22-,23+,24-,26+,27-/m1/s1

InChI Key

WVVPBKNYYORVPY-RKYLLTSBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Stratiotes aloides	JEOL database	Conrad, J., et al, J. Nat. Prod. 72, 835 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
Chromone
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Benzenoid
Hydroxy acid
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
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	0.23	ALOGPS
logP	-1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.32 m³·mol⁻¹	ChemAxon
Polarizability	58.83 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

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

24613152

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44139740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Conrad, J., et al. (2009). Conrad, J., et al, J. Nat. Prod. 72, 835 (2009). J. Nat. Prod..

Showing NP-Card for luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+ (NP0034365)

MOL for NP0034365 (luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+)

3D MOL for NP0034365 (luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+)

3D SDF for NP0034365 (luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+)

3D-SDF for NP0034365 (luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+)

PDB for NP0034365 (luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+)

3D PDB for NP0034365 (luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+)

SMILES for NP0034365 (luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+)

INCHI for NP0034365 (luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+)

Structure for NP0034365 (luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+)

3D Structure for NP0034365 (luteolin 7-O-beta-D-glucopyranosiduronic acid (1-2)-beta-D-glucopyranosid+)