Np mrd loader

Showing NP-Card for 3-O-(E)-p-coumaroyl-beta-D-fructofuranosyl-(2-1')-[2'',4'',6''-tri-O-acet+ (NP0040118)

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Record Information
Version2.0
Created at2021-06-20 22:22:17 UTC
Updated at2021-06-30 00:13:51 UTC
NP-MRD IDNP0040118
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-O-(E)-p-coumaroyl-beta-D-fructofuranosyl-(2-1')-[2'',4'',6''-tri-O-acet+
Provided ByJEOL DatabaseJEOL Logo
Description 3-O-(E)-p-coumaroyl-beta-D-fructofuranosyl-(2-1')-[2'',4'',6''-tri-O-acet+ is found in I. fulva. 3-O-(E)-p-coumaroyl-beta-D-fructofuranosyl-(2-1')-[2'',4'',6''-tri-O-acet+ was first documented in 2011 (Fang, R. L. et al.). Based on a literature review very few articles have been published on 3-O-(4-Hydroxy-trans-cinnamoyl)-beta-D-fructofuranosyl 2-O,6-O-diacetyl-3-O-(2-O,4-O,6-O-triacetyl-beta-D-glucopyranosyl)-4-O-(4-hydroxy-trans-cinnamoyl)-alpha-D-glucopyranoside.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0040118 (3-O-(E)-p-coumaroyl-beta-D-fructofuranosyl-(2-1')-[2'',4'',6''-tri-O-acet+)


  Mrv1652306212100223D          

125129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0040118 (3-O-(E)-p-coumaroyl-beta-D-fructofuranosyl-(2-1')-[2'',4'',6''-tri-O-acet+)

     RDKit          3D

125129  0  0  0  0  0  0  0  0999 V2000
    2.1056    3.8267    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    2.9367   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    3.3308   -1.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.6341    0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    0.7007   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0040118 (3-O-(E)-p-coumaroyl-beta-D-fructofuranosyl-(2-1')-[2'',4'',6''-tri-O-acet+)


  Mrv1652306212100223D          

125129  0  0  0  0            999 V2000
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   -4.6494    0.7881    3.6144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2726    1.2060    3.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    0.8808    4.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    0.3726    5.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    1.1621    4.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    0.8011    5.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    0.9821    4.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    0.7928    3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.9300    3.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520    1.2472    4.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    1.3690    4.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979    1.4258    5.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    1.2862    6.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072   -2.7776    1.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1608   -3.1601    2.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -4.2324    2.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -4.5947    4.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -4.8498    2.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -3.3197    0.6224 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6021   -3.1027    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -3.5120    2.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -3.2308    3.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -4.0459    3.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -3.1848   -0.7725 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6225   -4.1745   -1.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288   -1.7663   -1.3632 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1616   -1.4406   -2.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.0031   -3.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -1.5047   -4.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -2.8274   -3.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    3.6022    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    4.8703    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    3.6912    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    0.8587   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    0.8937   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.7788    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -2.3536    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.9461    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -2.3640   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    1.1845   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -1.1094   -5.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    2.2481   -3.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    3.5426   -4.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    2.6399   -7.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    0.7758   -8.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -0.5391   -6.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393    0.1447   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753   -1.2609   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -0.2455   -2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    3.9262   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    3.2730   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579    2.7896   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502   -2.7418    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -1.4162    5.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990   -2.6647    3.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -1.2688    5.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562    0.8771    3.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9359    0.6880    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4170    0.3568    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5036    2.4117    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9285    1.6941    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868    3.2329    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    0.9586    4.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6919    1.4230    7.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3231   -3.8949    3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965   -2.1855    3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -3.4055    4.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -3.4299   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -3.9088   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -1.7067   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -0.4128   -4.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -1.8066   -5.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.9323   -3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0040118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[C@]2(O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H54O25/c1-22(49)60-19-32-38(62-24(3)51)37(59)40(63-25(4)52)44(65-32)69-41-39(67-34(56)16-10-27-6-12-29(54)13-7-27)33(20-61-23(2)50)66-45(42(41)64-26(5)53)71-46(21-48)43(36(58)31(18-47)70-46)68-35(57)17-11-28-8-14-30(55)15-9-28/h6-17,31-33,36-45,47-48,54-55,58-59H,18-21H2,1-5H3/b16-10+,17-11+/t31-,32-,33-,36-,37+,38-,39-,40-,41+,42-,43+,44+,45-,46+/m1/s1

> <INCHI_KEY>
DDRONONPYZNVIC-ILWLQQMSSA-N

> <FORMULA>
C46H54O25

> <MOLECULAR_WEIGHT>
1006.913

> <EXACT_MASS>
1006.295417239

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
96.55485995539841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5S,6R)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.3666072349999985

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.699164254500483

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.09739763595238

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981453256352305

> <JCHEM_POLAR_SURFACE_AREA>
351.63

> <JCHEM_REFRACTIVITY>
230.04210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5S,6R)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0040118 (3-O-(E)-p-coumaroyl-beta-D-fructofuranosyl-(2-1')-[2'',4'',6''-tri-O-acet+)

     RDKit          3D

125129  0  0  0  0  0  0  0  0999 V2000
    2.1056    3.8267    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    2.9367   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    3.3308   -1.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.6341    0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    0.7007   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.7301   -0.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8804   -0.9342    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -2.2826    0.8125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6375   -2.5300   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -1.8491    0.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5694   -1.4497   -1.0936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7160   -0.5193   -1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.7880   -3.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -1.7094   -3.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519    0.2219   -3.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -0.1110   -4.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    0.7475   -5.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    1.9021   -4.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    2.6477   -5.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    2.2443   -6.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    3.0004   -6.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    1.1026   -7.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.3561   -6.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0040118 (3-O-(E)-p-coumaroyl-beta-D-fructofuranosyl-(2-1')-[2'',4'',6''-tri-O-acet+)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.106   3.827   1.128  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.909   2.937  -0.060  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.647   3.331  -1.188  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.064   1.634   0.300  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.858   0.701  -0.776  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.975  -0.730  -0.231  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.880  -0.934   0.672  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.420  -2.283   0.813  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.638  -2.530  -0.121  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.867  -1.849   0.218  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.569  -1.450  -1.094  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.716  -0.519  -1.798  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.491  -0.788  -3.107  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.959  -1.709  -3.754  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.552   0.222  -3.628  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.254  -0.111  -4.648  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.289   0.748  -5.245  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.785   1.902  -4.625  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.807   2.648  -5.220  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.339   2.244  -6.437  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.334   3.000  -6.980  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.867   1.103  -7.072  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.847   0.356  -6.472  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.915  -0.780  -0.772  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.705  -0.437  -2.050  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.548   0.718  -1.835  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.910   1.915  -1.964  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.862   3.047  -1.731  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.717   2.058  -2.194  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.747  -1.644   0.026  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.149  -2.051   1.264  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.925  -0.910   2.085  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.907  -0.656   3.101  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.901  -1.716   4.234  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.621  -1.999   4.785  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.241  -0.646   2.537  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.699   0.708   2.489  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.506   0.966   1.223  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.866   2.342   1.135  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.468   1.590   2.613  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.785   2.894   3.089  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.649   0.788   3.614  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.273   1.206   3.546  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.517   0.881   4.616  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.921   0.373   5.651  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.104   1.162   4.301  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.151   0.801   5.174  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.288   0.982   4.944  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.871   0.793   3.685  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.250   0.930   3.513  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.052   1.247   4.601  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.392   1.369   4.388  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.498   1.426   5.863  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.117   1.286   6.033  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.807  -2.778   1.009  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.161  -3.160   2.241  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.699  -4.232   2.879  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.894  -4.595   4.089  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.684  -4.850   2.495  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.549  -3.320   0.622  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.602  -3.103   1.600  0.00  0.00           O+0
HETATM   62  C   UNK     0       2.328  -3.512   2.867  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.494  -3.231   3.764  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.290  -4.046   3.226  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.189  -3.185  -0.773  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.623  -4.175  -1.646  0.00  0.00           O+0
HETATM   67  C   UNK     0       2.029  -1.766  -1.363  0.00  0.00           C+0
HETATM   68  O   UNK     0       3.162  -1.441  -2.209  0.00  0.00           O+0
HETATM   69  C   UNK     0       3.191  -2.003  -3.446  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.372  -1.505  -4.218  0.00  0.00           C+0
HETATM   71  O   UNK     0       2.385  -2.827  -3.854  0.00  0.00           O+0
HETATM   72  H   UNK     0       1.353   3.602   1.888  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.991   4.870   0.822  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.113   3.691   1.531  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.853   0.859  -1.180  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.611   0.894  -1.548  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.898  -0.779   0.361  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.036  -2.354   1.832  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.624  -0.946   0.793  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.733  -2.364  -1.679  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.546   1.185  -3.134  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.168  -1.109  -5.080  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.397   2.248  -3.670  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.181   3.543  -4.729  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.557   2.640  -7.853  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.275   0.776  -8.023  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.490  -0.539  -6.979  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.739   0.145  -0.209  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.375  -1.261  -2.319  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.073  -0.246  -2.921  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.518   3.926  -2.282  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.905   3.273  -0.663  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.858   2.790  -2.102  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.850  -2.742   1.738  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.577  -1.416   5.043  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.299  -2.665   3.861  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.399  -1.269   5.401  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.356   0.877   3.353  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.936   0.688   0.334  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.417   0.357   1.229  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.504   2.412   0.401  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.928   1.694   1.663  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.487   3.233   2.494  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.060   0.959   4.619  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.892   1.632   3.349  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.421   0.340   6.122  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.263   0.526   2.824  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.694   0.785   2.533  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.819   1.612   5.226  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.116   1.668   6.722  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.692   1.423   7.026  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.971  -3.679   0.402  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.562  -4.977   4.864  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.385  -3.714   4.491  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.157  -5.355   3.821  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.151  -4.337   0.735  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.323  -3.895   3.510  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.797  -2.186   3.667  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.201  -3.406   4.803  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.257  -3.430  -0.709  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.790  -3.909  -2.575  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.112  -1.707  -1.961  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.409  -0.413  -4.181  0.00  0.00           H+0
HETATM  124  H   UNK     0       4.273  -1.807  -5.265  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.289  -1.932  -3.806  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   75   76                                             
CONECT    6   67    7    5   77                                             
CONECT    7    6    8                                                       
CONECT    8   60    7    9   78                                             
CONECT    9   10    8                                                       
CONECT   10   55   11    9   79                                             
CONECT   11   10   24   12   80                                             
CONECT   12   13   11                                                       
CONECT   13   15   14   12                                                  
CONECT   14   13                                                            
CONECT   15   13   16   81                                                  
CONECT   16   17   15   82                                                  
CONECT   17   18   16   23                                                  
CONECT   18   17   19   83                                                  
CONECT   19   20   18   84                                                  
CONECT   20   21   22   19                                                  
CONECT   21   20   85                                                       
CONECT   22   23   20   86                                                  
CONECT   23   22   17   87                                                  
CONECT   24   11   30   25   88                                             
CONECT   25   26   24   89   90                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   91   92   93                                             
CONECT   29   27                                                            
CONECT   30   24   31                                                       
CONECT   31   55   30   32   94                                             
CONECT   32   31   33                                                       
CONECT   33   36   42   34   32                                             
CONECT   34   33   35   95   96                                             
CONECT   35   34   97                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38   40   98                                             
CONECT   38   37   39   99  100                                             
CONECT   39   38  101                                                       
CONECT   40   42   37   41  102                                             
CONECT   41   40  103                                                       
CONECT   42   33   40   43  104                                             
CONECT   43   44   42                                                       
CONECT   44   46   45   43                                                  
CONECT   45   44                                                            
CONECT   46   47   44  105                                                  
CONECT   47   48   46  106                                                  
CONECT   48   47   49   54                                                  
CONECT   49   50   48  107                                                  
CONECT   50   51   49  108                                                  
CONECT   51   53   50   52                                                  
CONECT   52   51  109                                                       
CONECT   53   51   54  110                                                  
CONECT   54   48   53  111                                                  
CONECT   55   31   10   56  112                                             
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57  113  114  115                                             
CONECT   59   57                                                            
CONECT   60    8   65   61  116                                             
CONECT   61   60   62                                                       
CONECT   62   61   64   63                                                  
CONECT   63   62  117  118  119                                             
CONECT   64   62                                                            
CONECT   65   60   67   66  120                                             
CONECT   66   65  121                                                       
CONECT   67   65    6   68  122                                             
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69  123  124  125                                             
CONECT   71   69                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    5                                                            
CONECT   76    5                                                            
CONECT   77    6                                                            
CONECT   78    8                                                            
CONECT   79   10                                                            
CONECT   80   11                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   31                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   54                                                            
CONECT  112   55                                                            
CONECT  113   58                                                            
CONECT  114   58                                                            
CONECT  115   58                                                            
CONECT  116   60                                                            
CONECT  117   63                                                            
CONECT  118   63                                                            
CONECT  119   63                                                            
CONECT  120   65                                                            
CONECT  121   66                                                            
CONECT  122   67                                                            
CONECT  123   70                                                            
CONECT  124   70                                                            
CONECT  125   70                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  258    0
END
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3D PDB for NP0040118 (3-O-(E)-p-coumaroyl-beta-D-fructofuranosyl-(2-1')-[2'',4'',6''-tri-O-acet+)

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SMILES for NP0040118 (3-O-(E)-p-coumaroyl-beta-D-fructofuranosyl-(2-1')-[2'',4'',6''-tri-O-acet+)
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[C@]2(O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])=C1[H]
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INCHI for NP0040118 (3-O-(E)-p-coumaroyl-beta-D-fructofuranosyl-(2-1')-[2'',4'',6''-tri-O-acet+)
InChI=1S/C46H54O25/c1-22(49)60-19-32-38(62-24(3)51)37(59)40(63-25(4)52)44(65-32)69-41-39(67-34(56)16-10-27-6-12-29(54)13-7-27)33(20-61-23(2)50)66-45(42(41)64-26(5)53)71-46(21-48)43(36(58)31(18-47)70-46)68-35(57)17-11-28-8-14-30(55)15-9-28/h6-17,31-33,36-45,47-48,54-55,58-59H,18-21H2,1-5H3/b16-10+,17-11+/t31-,32-,33-,36-,37+,38-,39-,40-,41+,42-,43+,44+,45-,46+/m1/s1
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View in JSmol
Synonyms
ValueSource
3-O-(4-Hydroxy-trans-cinnamoyl)-b-D-fructofuranosyl 2-O,6-O-diacetyl-3-O-(2-O,4-O,6-O-triacetyl-b-D-glucopyranosyl)-4-O-(4-hydroxy-trans-cinnamoyl)-a-D-glucopyranosideGenerator
3-O-(4-Hydroxy-trans-cinnamoyl)-β-D-fructofuranosyl 2-O,6-O-diacetyl-3-O-(2-O,4-O,6-O-triacetyl-β-D-glucopyranosyl)-4-O-(4-hydroxy-trans-cinnamoyl)-α-D-glucopyranosideGenerator
Chemical FormulaC46H54O25
Average Mass1006.9130 Da
Monoisotopic Mass1006.29542 Da
IUPAC Name(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5S,6R)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Name(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-4-{[(2S,3R,4S,5S,6R)-3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[C@]2(O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])O[H])C([H])=C1[H]
InChI Identifier
InChI=1S/C46H54O25/c1-22(49)60-19-32-38(62-24(3)51)37(59)40(63-25(4)52)44(65-32)69-41-39(67-34(56)16-10-27-6-12-29(54)13-7-27)33(20-61-23(2)50)66-45(42(41)64-26(5)53)71-46(21-48)43(36(58)31(18-47)70-46)68-35(57)17-11-28-8-14-30(55)15-9-28/h6-17,31-33,36-45,47-48,54-55,58-59H,18-21H2,1-5H3/b16-10+,17-11+/t31-,32-,33-,36-,37+,38-,39-,40-,41+,42-,43+,44+,45-,46+/m1/s1
InChI KeyDDRONONPYZNVIC-ILWLQQMSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Iris fulvaJEOL database
    • Fang, R. L. et al, Chem. Pharm. Bull. 59, 124 (2011).
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.81ALOGPS
logP1.37ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.1ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area351.63 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity230.04 m³·mol⁻¹ChemAxon
Polarizability96.55 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound50993188  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Fang, R. L. et al. (2011). Fang, R. L. et al, Chem. Pharm. Bull. 59, 124 (2011).. Chem. Pharm. Bull..