NP-MRD: Showing NP-Card for Kaempferol 7-neohesperidoside (NP0043914)

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Record Information

Version

1.0

Created at

2021-06-22 17:28:54 UTC

Updated at

2021-06-22 17:28:54 UTC

NP-MRD ID

NP0043914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 7-neohesperidoside

Description

Nepsilon-trimethyllysine, also known as K 7-neo, 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. Kaempferol 7-neohesperidoside is found in Adesmia bicolor, Camellia sinensis, Capparis spinosa, Caralluma tuberculata, Cupressus sempervirens, Dianthus caryophyllus, Fraxinus americana, Litchi chinensis , Persicaria decipiens, Phaseolus vulgaris, Prunus armeniaca, Pyrrosia serpens and Ribes rubrum. It was first documented in 2003 (PMID: 12526005). Based on a literature review a significant number of articles have been published on Nepsilon-trimethyllysine (PMID: 27719955) (PMID: 22118617) (PMID: 21287989) (PMID: 30011990).

Structure

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


  Mrv1652306222119282D          

 42 46  0  0  1  0            999 V2000
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  5 40  1  1  0  0  0
  4 41  1  1  0  0  0
  3 42  1  6  0  0  0
M  END

NP0043914
     RDKit          3D

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M  END


  Mrv1652306222119282D          

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    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   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
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   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  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  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
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 18 35  1  0  0  0  0
 12 36  1  1  0  0  0
 36 37  1  0  0  0  0
 11 38  1  6  0  0  0
 10 39  1  1  0  0  0
  5 40  1  1  0  0  0
  4 41  1  1  0  0  0
  3 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0043914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1

> <INCHI_KEY>
ZEJXENDZTYVXDP-CSJHBIPPSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.95728625449971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.5321289866666661

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.474662210943963

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.08137157999856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
137.89530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043914
     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
   -5.3322    0.3501    2.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937    0.7074    1.5314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9989    1.0515    1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    1.0047   -0.2377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4376   -0.2491   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.3643   -1.1293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3660   -1.2931   -0.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0106   -1.0903   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.6185    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.2450    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    0.2332    2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    0.6140    3.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.3307    1.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    0.7957    2.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812    1.1430    3.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    0.8688    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    1.3366    2.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    0.4960    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472    0.5313    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.1081   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904    0.1226   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2770    0.5502   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4404    0.5446   -2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369    0.9687   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0249    0.9526    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    0.0564    0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.0339    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.5013   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.6165   -0.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -3.1223   -1.6487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4505   -3.2728   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -3.8074   -3.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -2.3700   -2.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0139   -2.4640   -1.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.9325   -2.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2755   -0.6646   -3.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226    1.4623   -0.8589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9219    2.0449   -2.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985    2.5652    0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7258    3.5406    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    1.9368    1.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4636    1.4908    1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.4667    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842    0.9844    3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -0.7025    3.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475   -0.1480    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    1.7576   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    0.5657   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -1.0010    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -0.3042    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.5332    4.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    1.6341    3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9813   -0.2341   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -0.2093   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7422    1.3322   -2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1348    1.3127    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680    1.2960    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -0.7969   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -4.1666   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -4.0509   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.3490   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -4.4286   -3.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -2.7645   -3.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -3.0080   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -0.3584   -2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -1.1277   -4.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    0.6683   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2102    1.3475   -2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    3.0115   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355    4.2719    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    2.6773    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8719    1.6296    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 28  9  1  0
 27 13  1  0
 25 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  4 47  1  1
  6 48  1  6
  7 49  1  1
 10 50  1  0
 12 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 28 58  1  0
 30 59  1  1
 31 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  6
 34 64  1  0
 35 65  1  6
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  1
 42 72  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   19   26                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   23   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31                                                            
CONECT   35   18                                                            
CONECT   36   12   37                                                       
CONECT   37   36                                                            
CONECT   38   11                                                            
CONECT   39   10                                                            
CONECT   40    5                                                            
CONECT   41    4                                                            
CONECT   42    3                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    NP0043914
HETATM    1  C1  UNL     1      -5.332   0.350   2.996  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.294   0.707   1.531  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.999   1.051   1.151  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.844   1.005  -0.238  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.438  -0.249  -0.580  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.196  -0.364  -1.129  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.366  -1.293  -0.270  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.011  -1.090  -0.515  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.958  -0.619   0.311  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.713  -0.245   1.608  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.745   0.233   2.414  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.510   0.614   3.727  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.025   0.331   1.898  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.073   0.796   2.653  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.881   1.143   3.836  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.339   0.869   2.072  1.00  0.00           C  
HETATM   17  O6  UNL     1       6.368   1.337   2.848  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.574   0.496   0.782  1.00  0.00           C  
HETATM   19  C13 UNL     1       6.847   0.531   0.081  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.912   0.108  -1.254  1.00  0.00           C  
HETATM   21  C15 UNL     1       8.090   0.123  -1.959  1.00  0.00           C  
HETATM   22  C16 UNL     1       9.277   0.550  -1.406  1.00  0.00           C  
HETATM   23  O7  UNL     1      10.440   0.545  -2.163  1.00  0.00           O  
HETATM   24  C17 UNL     1       9.237   0.969  -0.102  1.00  0.00           C  
HETATM   25  C18 UNL     1       8.025   0.953   0.620  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.515   0.056   0.112  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.311  -0.034   0.602  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.266  -0.501  -0.163  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.756  -2.616  -0.383  1.00  0.00           O  
HETATM   30  C21 UNL     1      -1.780  -3.122  -1.649  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.451  -3.273  -2.314  1.00  0.00           C  
HETATM   32  O10 UNL     1      -0.700  -3.807  -3.601  1.00  0.00           O  
HETATM   33  C23 UNL     1      -2.776  -2.370  -2.507  1.00  0.00           C  
HETATM   34  O11 UNL     1      -4.014  -2.464  -1.867  1.00  0.00           O  
HETATM   35  C24 UNL     1      -2.374  -0.932  -2.540  1.00  0.00           C  
HETATM   36  O12 UNL     1      -1.276  -0.665  -3.331  1.00  0.00           O  
HETATM   37  C25 UNL     1      -5.123   1.462  -0.859  1.00  0.00           C  
HETATM   38  O13 UNL     1      -4.922   2.045  -2.127  1.00  0.00           O  
HETATM   39  C26 UNL     1      -5.699   2.565   0.008  1.00  0.00           C  
HETATM   40  O14 UNL     1      -4.726   3.541   0.214  1.00  0.00           O  
HETATM   41  C27 UNL     1      -6.171   1.937   1.297  1.00  0.00           C  
HETATM   42  O15 UNL     1      -7.464   1.491   1.167  1.00  0.00           O  
HETATM   43  H1  UNL     1      -4.334   0.467   3.482  1.00  0.00           H  
HETATM   44  H2  UNL     1      -6.084   0.984   3.531  1.00  0.00           H  
HETATM   45  H3  UNL     1      -5.630  -0.703   3.175  1.00  0.00           H  
HETATM   46  H4  UNL     1      -5.648  -0.148   0.956  1.00  0.00           H  
HETATM   47  H5  UNL     1      -3.054   1.758  -0.478  1.00  0.00           H  
HETATM   48  H6  UNL     1      -1.632   0.566  -1.248  1.00  0.00           H  
HETATM   49  H7  UNL     1      -1.588  -1.001   0.773  1.00  0.00           H  
HETATM   50  H8  UNL     1      -0.256  -0.304   2.043  1.00  0.00           H  
HETATM   51  H9  UNL     1       0.567   0.533   4.079  1.00  0.00           H  
HETATM   52  H10 UNL     1       6.296   1.634   3.802  1.00  0.00           H  
HETATM   53  H11 UNL     1       5.981  -0.234  -1.708  1.00  0.00           H  
HETATM   54  H12 UNL     1       8.120  -0.209  -2.992  1.00  0.00           H  
HETATM   55  H13 UNL     1      10.742   1.332  -2.725  1.00  0.00           H  
HETATM   56  H14 UNL     1      10.135   1.313   0.378  1.00  0.00           H  
HETATM   57  H15 UNL     1       8.068   1.296   1.642  1.00  0.00           H  
HETATM   58  H16 UNL     1       2.464  -0.797  -1.192  1.00  0.00           H  
HETATM   59  H17 UNL     1      -2.205  -4.167  -1.558  1.00  0.00           H  
HETATM   60  H18 UNL     1       0.136  -4.051  -1.788  1.00  0.00           H  
HETATM   61  H19 UNL     1       0.101  -2.349  -2.478  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.467  -4.429  -3.587  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.774  -2.765  -3.523  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.986  -3.008  -1.062  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.238  -0.358  -2.985  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.421  -1.128  -4.194  1.00  0.00           H  
HETATM   67  H25 UNL     1      -5.897   0.668  -0.908  1.00  0.00           H  
HETATM   68  H26 UNL     1      -5.210   1.347  -2.775  1.00  0.00           H  
HETATM   69  H27 UNL     1      -6.534   3.012  -0.570  1.00  0.00           H  
HETATM   70  H28 UNL     1      -5.136   4.272   0.753  1.00  0.00           H  
HETATM   71  H29 UNL     1      -6.043   2.677   2.104  1.00  0.00           H  
HETATM   72  H30 UNL     1      -7.872   1.630   0.288  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4
CONECT    4    5   37   47
CONECT    5    6
CONECT    6    7   35   48
CONECT    7    8   29   49
CONECT    8    9
CONECT    9   10   10   28
CONECT   10   11   50
CONECT   11   12   13   13
CONECT   12   51
CONECT   13   14   27
CONECT   14   15   15   16
CONECT   16   17   18   18
CONECT   17   52
CONECT   18   19   26
CONECT   19   20   20   25
CONECT   20   21   53
CONECT   21   22   22   54
CONECT   22   23   24
CONECT   23   55
CONECT   24   25   25   56
CONECT   25   57
CONECT   26   27
CONECT   27   28   28
CONECT   28   58
CONECT   29   30
CONECT   30   31   33   59
CONECT   31   32   60   61
CONECT   32   62
CONECT   33   34   35   63
CONECT   34   64
CONECT   35   36   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70
CONECT   41   42   71
CONECT   42   72
END

NP0043914
     RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
   -5.3322    0.3501    2.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937    0.7074    1.5314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9989    1.0515    1.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    1.0047   -0.2377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4376   -0.2491   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.3643   -1.1293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3660   -1.2931   -0.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0106   -1.0903   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.6185    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.2450    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    0.2332    2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    0.6140    3.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.3307    1.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    0.7957    2.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812    1.1430    3.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    0.8688    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    1.3366    2.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    0.4960    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472    0.5313    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.1081   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0904    0.1226   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2770    0.5502   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4404    0.5446   -2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369    0.9687   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0249    0.9526    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    0.0564    0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.0339    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.5013   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -2.6165   -0.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -3.1223   -1.6487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4505   -3.2728   -2.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -3.8074   -3.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -2.3700   -2.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0139   -2.4640   -1.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.9325   -2.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2755   -0.6646   -3.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226    1.4623   -0.8589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9219    2.0449   -2.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985    2.5652    0.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7258    3.5406    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    1.9368    1.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4636    1.4908    1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.4667    3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842    0.9844    3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299   -0.7025    3.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475   -0.1480    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    1.7576   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    0.5657   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -1.0010    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -0.3042    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.5332    4.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    1.6341    3.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9813   -0.2341   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -0.2093   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7422    1.3322   -2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1348    1.3127    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0680    1.2960    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -0.7969   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -4.1666   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -4.0509   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.3490   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -4.4286   -3.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -2.7645   -3.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -3.0080   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -0.3584   -2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -1.1277   -4.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973    0.6683   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2102    1.3475   -2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    3.0115   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355    4.2719    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    2.6773    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8719    1.6296    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 28  9  1  0
 27 13  1  0
 25 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  4 47  1  1
  6 48  1  6
  7 49  1  1
 10 50  1  0
 12 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 28 58  1  0
 30 59  1  1
 31 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  6
 34 64  1  0
 35 65  1  6
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  1
 42 72  1  0
M  END

View in JSmol

Synonyms

Value	Source
Kaempferol 7-neohesperidoside	HMDB
Kaempferol 7-neohesperidoside, (ALPHA-L-manno,D-gluco)-isomer	HMDB
Kaempferol 7-neohesperidoside, (L-manno,D-gluco)-isomer	HMDB
K 7-Neo	HMDB

Chemical Formula

C₂₇H₃₀O₁₅

Average Mass

594.5181 Da

Monoisotopic Mass

594.15847 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1

InChI Key

ZEJXENDZTYVXDP-CSJHBIPPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pyridine-d5, 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
Adesmia bicolor	LOTUS Database	35616633
Camellia sinensis	LOTUS Database	35616633
Capparis spinosa	LOTUS Database	35616633
Caralluma tuberculata	Plant	KNApSAcK
Cupressus sempervirens	LOTUS Database	35616633
Dianthus caryophyllus	LOTUS Database	35616633
Fraxinus americana	LOTUS Database	35616633
Litchi chinensis	Plant	KNApSAcK
Persicaria decipiens	LOTUS Database	35616633
Phaseolus vulgaris	LOTUS Database	35616633
Prunus armeniaca	LOTUS Database	35616633
Pyrrosia serpens	LOTUS Database	35616633
Ribes rubrum	LOTUS Database	35616633

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-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
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	-0.19	ALOGPS
logP	-0.53	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.9 m³·mol⁻¹	ChemAxon
Polarizability	57.96 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

HMDB0304563

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093502

KNApSAcK ID

Not Available

Chemspider ID

4588328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Kaempferol 3-O-rutinoside

METLIN ID

Not Available

PubChem Compound

5483905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Blunder M, Orthaber A, Bauer R, Bucar F, Kunert O: Efficient identification of flavones, flavanones and their glycosides in routine analysis via off-line combination of sensitive NMR and HPLC experiments. Food Chem. 2017 Mar 1;218:600-609. doi: 10.1016/j.foodchem.2016.09.077. Epub 2016 Sep 13. [PubMed:27719955 ]
Torras-Claveria L, Jauregui O, Codina C, Tiburcio AF, Bastida J, Viladomat F: Analysis of phenolic compounds by high-performance liquid chromatography coupled to electrospray ionization tandem mass spectrometry in senescent and water-stressed tobacco. Plant Sci. 2012 Jan;182:71-8. doi: 10.1016/j.plantsci.2011.02.009. Epub 2011 Mar 1. [PubMed:22118617 ]
Xu X, Xie H, Hao J, Jiang Y, Wei X: Flavonoid Glycosides from the Seeds of Litchi chinensis. J Agric Food Chem. 2011 Feb 23;59(4):1205-9. doi: 10.1021/jf104387y. Epub 2011 Feb 2. [PubMed:21287989 ]
Hvattum E, Ekeberg D: Study of the collision-induced radical cleavage of flavonoid glycosides using negative electrospray ionization tandem quadrupole mass spectrometry. J Mass Spectrom. 2003 Jan;38(1):43-9. doi: 10.1002/jms.398. [PubMed:12526005 ]
Servillo L, D'Onofrio N, Neglia G, Casale R, Cautela D, Marrelli M, Limone A, Campanile G, Balestrieri ML: Carnitine Precursors and Short-Chain Acylcarnitines in Water Buffalo Milk. J Agric Food Chem. 2018 Aug 1;66(30):8142-8149. doi: 10.1021/acs.jafc.8b02963. Epub 2018 Jul 24. [PubMed:30011990 ]

Showing NP-Card for Kaempferol 7-neohesperidoside (NP0043914)

MOL for NP0043914 (Kaempferol 7-neohesperidoside)

3D MOL for NP0043914 (Kaempferol 7-neohesperidoside)

3D SDF for NP0043914 (Kaempferol 7-neohesperidoside)

3D-SDF for NP0043914 (Kaempferol 7-neohesperidoside)

PDB for NP0043914 (Kaempferol 7-neohesperidoside)

3D PDB for NP0043914 (Kaempferol 7-neohesperidoside)

SMILES for NP0043914 (Kaempferol 7-neohesperidoside)

INCHI for NP0043914 (Kaempferol 7-neohesperidoside)

Structure for NP0043914 (Kaempferol 7-neohesperidoside)

3D Structure for NP0043914 (Kaempferol 7-neohesperidoside)