Showing NP-Card for Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] (NP0335586)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 02:17:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 02:17:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0335586 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0335586 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])Mrv2104 05262304492D 54 59 0 0 0 0 999 V2000 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 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 3.5724 1.2375 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 -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 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -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 -0.7145 -0.4125 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 0.0000 -1.6500 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 0.7145 -0.4125 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 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 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 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 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 -0.7145 -8.6625 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 0.7145 -6.1875 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 0.0000 -6.6000 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 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 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 -1.4289 0.0000 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 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 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 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 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 0.0000 -9.0750 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 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 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 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 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 5 4 2 0 0 0 0 10 1 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 12 6 2 0 0 0 0 13 7 2 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 7 1 0 0 0 0 16 6 1 0 0 0 0 16 14 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 15 2 0 0 0 0 19 17 1 0 0 0 0 20 10 1 0 0 0 0 21 11 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 22 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 29 12 1 0 0 0 0 30 21 1 0 0 0 0 30 28 1 0 0 0 0 31 23 1 0 0 0 0 31 29 2 0 0 0 0 32 28 1 0 0 0 0 33 26 1 0 0 0 0 34 27 1 0 0 0 0 35 13 1 0 0 0 0 36 14 1 0 0 0 0 37 15 1 0 0 0 0 38 20 1 0 0 0 0 39 21 1 0 0 0 0 40 22 1 0 0 0 0 41 23 2 0 0 0 0 42 24 1 0 0 0 0 43 25 1 0 0 0 0 44 26 1 0 0 0 0 45 27 1 0 0 0 0 46 28 1 0 0 0 0 47 3 1 0 0 0 0 47 16 1 0 0 0 0 48 9 1 0 0 0 0 48 32 1 0 0 0 0 49 11 1 0 0 0 0 49 32 1 0 0 0 0 50 10 1 0 0 0 0 50 33 1 0 0 0 0 51 17 1 0 0 0 0 51 29 1 0 0 0 0 52 18 1 0 0 0 0 52 34 1 0 0 0 0 53 30 1 0 0 0 0 53 33 1 0 0 0 0 54 31 1 0 0 0 0 54 34 1 0 0 0 0 M END 3D MOL for NP0335586 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])3D SDF for NP0335586 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])Mrv2104 05262304492D 54 59 0 0 0 0 999 V2000 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 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 3.5724 1.2375 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 -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 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -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 -0.7145 -0.4125 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 0.0000 -1.6500 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 0.7145 -0.4125 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 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 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 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.0750 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 -0.7145 -8.6625 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 0.7145 -6.1875 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 0.0000 -6.6000 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 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 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 -1.4289 0.0000 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 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 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 1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -9.9000 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 0.0000 -9.0750 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 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 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 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.4250 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 5 4 2 0 0 0 0 10 1 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 12 6 2 0 0 0 0 13 7 2 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 7 1 0 0 0 0 16 6 1 0 0 0 0 16 14 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 15 2 0 0 0 0 19 17 1 0 0 0 0 20 10 1 0 0 0 0 21 11 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 22 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 29 12 1 0 0 0 0 30 21 1 0 0 0 0 30 28 1 0 0 0 0 31 23 1 0 0 0 0 31 29 2 0 0 0 0 32 28 1 0 0 0 0 33 26 1 0 0 0 0 34 27 1 0 0 0 0 35 13 1 0 0 0 0 36 14 1 0 0 0 0 37 15 1 0 0 0 0 38 20 1 0 0 0 0 39 21 1 0 0 0 0 40 22 1 0 0 0 0 41 23 2 0 0 0 0 42 24 1 0 0 0 0 43 25 1 0 0 0 0 44 26 1 0 0 0 0 45 27 1 0 0 0 0 46 28 1 0 0 0 0 47 3 1 0 0 0 0 47 16 1 0 0 0 0 48 9 1 0 0 0 0 48 32 1 0 0 0 0 49 11 1 0 0 0 0 49 32 1 0 0 0 0 50 10 1 0 0 0 0 50 33 1 0 0 0 0 51 17 1 0 0 0 0 51 29 1 0 0 0 0 52 18 1 0 0 0 0 52 34 1 0 0 0 0 53 30 1 0 0 0 0 53 33 1 0 0 0 0 54 31 1 0 0 0 0 54 34 1 0 0 0 0 M END > <DATABASE_ID> NP0335586 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 > <INCHI_IDENTIFIER> InChI=1/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-15(37)7-13(35)8-17(19)51-29(31)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3 > <INCHI_KEY> JWHAWYQFMISEEO-UHFFFAOYNA-N > <FORMULA> C34H42O20 > <MOLECULAR_WEIGHT> 770.69 > <EXACT_MASS> 770.226943752 > <JCHEM_ACCEPTOR_COUNT> 20 > <JCHEM_ATOM_COUNT> 96 > <JCHEM_AVERAGE_POLARIZABILITY> 74.09783643912559 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-({6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one > <JCHEM_LOGP> -1.4467925979999987 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.934054577234283 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.374288186085513 > <JCHEM_PKA_STRONGEST_BASIC> -3.676505494640661 > <JCHEM_POLAR_SURFACE_AREA> 313.44000000000005 > <JCHEM_REFRACTIVITY> 175.4970000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 3-({6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0335586 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])PDB for NP0335586 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])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 -5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.669 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.001 -6.930 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 -4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -5.335 -16.940 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -2.667 -18.480 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 0.000 -16.940 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 0.000 -13.860 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 CONECT 1 10 CONECT 2 11 CONECT 3 47 CONECT 4 5 12 CONECT 5 4 14 CONECT 6 12 16 CONECT 7 13 15 CONECT 8 13 17 CONECT 9 18 48 CONECT 10 1 20 50 CONECT 11 2 21 49 CONECT 12 4 6 29 CONECT 13 7 8 35 CONECT 14 5 16 36 CONECT 15 7 19 37 CONECT 16 6 14 47 CONECT 17 8 19 51 CONECT 18 9 22 52 CONECT 19 15 17 23 CONECT 20 10 24 38 CONECT 21 11 30 39 CONECT 22 18 25 40 CONECT 23 19 31 41 CONECT 24 20 26 42 CONECT 25 22 27 43 CONECT 26 24 33 44 CONECT 27 25 34 45 CONECT 28 30 32 46 CONECT 29 12 31 51 CONECT 30 21 28 53 CONECT 31 23 29 54 CONECT 32 28 48 49 CONECT 33 26 50 53 CONECT 34 27 52 54 CONECT 35 13 CONECT 36 14 CONECT 37 15 CONECT 38 20 CONECT 39 21 CONECT 40 22 CONECT 41 23 CONECT 42 24 CONECT 43 25 CONECT 44 26 CONECT 45 27 CONECT 46 28 CONECT 47 3 16 CONECT 48 9 32 CONECT 49 11 32 CONECT 50 10 33 CONECT 51 17 29 CONECT 52 18 34 CONECT 53 30 33 CONECT 54 31 34 MASTER 0 0 0 0 0 0 0 0 54 0 118 0 END 3D PDB for NP0335586 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])SMILES for NP0335586 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 INCHI for NP0335586 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])InChI=1/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-15(37)7-13(35)8-17(19)51-29(31)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3 Structure for NP0335586 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside])3D Structure for NP0335586 (Isorhamnetin 3-O-[a-L-rhamnopyranosyl-(1->3)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C34H42O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 770.6900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 770.22694 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-({6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-({6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-15(37)7-13(35)8-17(19)51-29(31)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JWHAWYQFMISEEO-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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General References | Not Available |