Showing NP-Card for Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] (NP0337750)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 12:13:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 12:13:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0337750 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0337750 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])Mrv2104 05262314462D 53 58 0 0 0 0 999 V2000 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 4 2 0 0 0 0 15 1 1 0 0 0 0 16 2 2 0 0 0 0 16 3 1 0 0 0 0 16 4 1 0 0 0 0 17 5 2 0 0 0 0 17 6 1 0 0 0 0 18 7 2 0 0 0 0 18 8 1 0 0 0 0 19 9 2 0 0 0 0 19 10 1 0 0 0 0 20 12 2 0 0 0 0 20 13 1 0 0 0 0 21 12 1 0 0 0 0 22 13 2 0 0 0 0 23 14 1 0 0 0 0 24 11 1 0 0 0 0 25 21 2 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 15 1 0 0 0 0 32 29 1 0 0 0 0 33 17 1 0 0 0 0 34 27 1 0 0 0 0 34 33 2 0 0 0 0 35 31 1 0 0 0 0 36 30 1 0 0 0 0 37 18 1 0 0 0 0 38 19 1 0 0 0 0 39 20 1 0 0 0 0 40 21 1 0 0 0 0 41 24 2 0 0 0 0 42 26 1 0 0 0 0 43 27 2 0 0 0 0 44 28 1 0 0 0 0 45 29 1 0 0 0 0 46 30 1 0 0 0 0 47 31 1 0 0 0 0 48 14 1 0 0 0 0 48 24 1 0 0 0 0 49 15 1 0 0 0 0 49 35 1 0 0 0 0 50 22 1 0 0 0 0 50 33 1 0 0 0 0 51 23 1 0 0 0 0 51 36 1 0 0 0 0 52 32 1 0 0 0 0 52 36 1 0 0 0 0 53 34 1 0 0 0 0 53 35 1 0 0 0 0 M END 3D SDF for NP0337750 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])Mrv2104 05262314462D 53 58 0 0 0 0 999 V2000 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 4 2 0 0 0 0 15 1 1 0 0 0 0 16 2 2 0 0 0 0 16 3 1 0 0 0 0 16 4 1 0 0 0 0 17 5 2 0 0 0 0 17 6 1 0 0 0 0 18 7 2 0 0 0 0 18 8 1 0 0 0 0 19 9 2 0 0 0 0 19 10 1 0 0 0 0 20 12 2 0 0 0 0 20 13 1 0 0 0 0 21 12 1 0 0 0 0 22 13 2 0 0 0 0 23 14 1 0 0 0 0 24 11 1 0 0 0 0 25 21 2 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 15 1 0 0 0 0 32 29 1 0 0 0 0 33 17 1 0 0 0 0 34 27 1 0 0 0 0 34 33 2 0 0 0 0 35 31 1 0 0 0 0 36 30 1 0 0 0 0 37 18 1 0 0 0 0 38 19 1 0 0 0 0 39 20 1 0 0 0 0 40 21 1 0 0 0 0 41 24 2 0 0 0 0 42 26 1 0 0 0 0 43 27 2 0 0 0 0 44 28 1 0 0 0 0 45 29 1 0 0 0 0 46 30 1 0 0 0 0 47 31 1 0 0 0 0 48 14 1 0 0 0 0 48 24 1 0 0 0 0 49 15 1 0 0 0 0 49 35 1 0 0 0 0 50 22 1 0 0 0 0 50 33 1 0 0 0 0 51 23 1 0 0 0 0 51 36 1 0 0 0 0 52 32 1 0 0 0 0 52 36 1 0 0 0 0 53 34 1 0 0 0 0 53 35 1 0 0 0 0 M END > <DATABASE_ID> NP0337750 > <DATABASE_NAME> NP-MRD > <SMILES> CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1/C36H36O17/c1-15-32(52-36-30(46)28(44)26(42)23(51-36)14-48-24(41)11-4-16-2-7-18(37)8-3-16)29(45)31(47)35(49-15)53-34-27(43)25-21(40)12-20(39)13-22(25)50-33(34)17-5-9-19(38)10-6-17/h2-13,15,23,26,28-32,35-40,42,44-47H,14H2,1H3/b11-4+ > <INCHI_KEY> VZCQGYCHGJQNAD-NYYWCZLTNA-N > <FORMULA> C36H36O17 > <MOLECULAR_WEIGHT> 740.667 > <EXACT_MASS> 740.195249699 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 89 > <JCHEM_AVERAGE_POLARIZABILITY> 71.36675105101614 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate > <JCHEM_LOGP> 2.1651297429999996 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.857437963038831 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.3719395742014715 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786408414599943 > <JCHEM_POLAR_SURFACE_AREA> 271.59 > <JCHEM_REFRACTIVITY> 179.71280000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> {6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0337750 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 17.338 -11.550 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.672 -9.240 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.004 -9.240 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 1.540 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 18.672 -12.320 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 20.005 -10.010 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 14.671 -10.010 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 17.338 -10.010 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 20.005 -11.550 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.002 1.540 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 -3.080 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 21.339 -12.320 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 10.669 -12.320 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 8.002 -13.860 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 12.003 -10.010 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 CONECT 1 15 CONECT 2 7 16 CONECT 3 8 16 CONECT 4 11 16 CONECT 5 9 17 CONECT 6 10 17 CONECT 7 2 18 CONECT 8 3 18 CONECT 9 5 19 CONECT 10 6 19 CONECT 11 4 24 CONECT 12 20 21 CONECT 13 20 22 CONECT 14 23 48 CONECT 15 1 32 49 CONECT 16 2 3 4 CONECT 17 5 6 33 CONECT 18 7 8 37 CONECT 19 9 10 38 CONECT 20 12 13 39 CONECT 21 12 25 40 CONECT 22 13 25 50 CONECT 23 14 26 51 CONECT 24 11 41 48 CONECT 25 21 22 27 CONECT 26 23 28 42 CONECT 27 25 34 43 CONECT 28 26 30 44 CONECT 29 31 32 45 CONECT 30 28 36 46 CONECT 31 29 35 47 CONECT 32 15 29 52 CONECT 33 17 34 50 CONECT 34 27 33 53 CONECT 35 31 49 53 CONECT 36 30 51 52 CONECT 37 18 CONECT 38 19 CONECT 39 20 CONECT 40 21 CONECT 41 24 CONECT 42 26 CONECT 43 27 CONECT 44 28 CONECT 45 29 CONECT 46 30 CONECT 47 31 CONECT 48 14 24 CONECT 49 15 35 CONECT 50 22 33 CONECT 51 23 36 CONECT 52 32 36 CONECT 53 34 35 MASTER 0 0 0 0 0 0 0 0 53 0 116 0 END SMILES for NP0337750 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O INCHI for NP0337750 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside])InChI=1/C36H36O17/c1-15-32(52-36-30(46)28(44)26(42)23(51-36)14-48-24(41)11-4-16-2-7-18(37)8-3-16)29(45)31(47)35(49-15)53-34-27(43)25-21(40)12-20(39)13-22(25)50-33(34)17-5-9-19(38)10-6-17/h2-13,15,23,26,28-32,35-40,42,44-47H,14H2,1H3/b11-4+ 3D Structure for NP0337750 (Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H36O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 740.6670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 740.19525 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | {6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | {6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C36H36O17/c1-15-32(52-36-30(46)28(44)26(42)23(51-36)14-48-24(41)11-4-16-2-7-18(37)8-3-16)29(45)31(47)35(49-15)53-34-27(43)25-21(40)12-20(39)13-22(25)50-33(34)17-5-9-19(38)10-6-17/h2-13,15,23,26,28-32,35-40,42,44-47H,14H2,1H3/b11-4+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VZCQGYCHGJQNAD-NYYWCZLTNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |