Showing NP-Card for chrysoxanthone J (NP0332939)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-05-02 07:43:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-05-02 08:06:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332939 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | chrysoxanthone J | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332939 (chrysoxanthone J)Mrv2104 01142310202D 46 51 0 0 1 0 999 V2000 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 1 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 0.7145 -5.3625 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 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 O 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 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 C 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 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9513 -3.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 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 6.4302 -5.3625 0.0000 O 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 5.0013 -6.1875 0.0000 C 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 -6.6000 0.0000 C 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 0.7145 -6.1875 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 0.0000 -6.6000 0.0000 C 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 -1.4289 -6.6000 0.0000 C 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 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -3.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 23 18 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 18 30 1 0 0 0 0 30 31 1 0 0 0 0 15 31 1 0 0 0 0 31 32 2 0 0 0 0 9 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 6 35 1 0 0 0 0 4 36 1 0 0 0 0 36 37 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 36 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 6 0 0 0 44 42 1 0 0 0 0 44 4 1 0 0 0 0 44 45 1 1 0 0 0 3 46 2 0 0 0 0 M END 3D SDF for NP0332939 (chrysoxanthone J)Mrv2104 01142310202D 46 51 0 0 1 0 999 V2000 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 1 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 0.7145 -5.3625 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 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 O 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 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 -4.5375 0.0000 C 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 2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9513 -3.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 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 6.4302 -5.3625 0.0000 O 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 5.0013 -6.1875 0.0000 C 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 -6.6000 0.0000 C 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 0.7145 -6.1875 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 0.0000 -6.6000 0.0000 C 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 -1.4289 -6.6000 0.0000 C 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 -2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -3.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 2 0 0 0 0 23 18 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 18 30 1 0 0 0 0 30 31 1 0 0 0 0 15 31 1 0 0 0 0 31 32 2 0 0 0 0 9 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 6 35 1 0 0 0 0 4 36 1 0 0 0 0 36 37 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 36 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 6 0 0 0 44 42 1 0 0 0 0 44 4 1 0 0 0 0 44 45 1 1 0 0 0 3 46 2 0 0 0 0 M END > <DATABASE_ID> NP0332939 > <DATABASE_NAME> NP-MRD > <SMILES> COC(=O)[C@@]12OC3=CC=C(C(O)=C3C(=O)C1=C(O)C[C@H](C)[C@H]2O)C1=CC=C(O)C2=C1O[C@]1([C@@H](O)[C@@H](C)CC(O)=C1C2=O)C(=O)OC > <INCHI_IDENTIFIER> InChI=1S/C32H30O14/c1-11-9-17(35)22-25(38)20-18(45-31(22,27(11)39)29(41)43-3)8-6-13(23(20)36)14-5-7-15(33)19-24(37)21-16(34)10-12(2)28(40)32(21,30(42)44-4)46-26(14)19/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12-,27+,28-,31+,32+/m0/s1 > <INCHI_KEY> BJONMPUUAMZPSQ-RBZXKBPBSA-N > <FORMULA> C32H30O14 > <MOLECULAR_WEIGHT> 638.578 > <EXACT_MASS> 638.163555646 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 62.042607779158644 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 10a,10'a-dimethyl (5R,5'S,6S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,4'-bixanthene]-10a,10'a-dicarboxylate > <JCHEM_LOGP> 2.247283628000001 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.014146023477865 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.314500414928556 > <JCHEM_PKA_STRONGEST_BASIC> -3.493185660254414 > <JCHEM_POLAR_SURFACE_AREA> 226.57999999999996 > <JCHEM_REFRACTIVITY> 157.09840000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 10a,10'a-dimethyl (5R,5'S,6S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,4'-bixanthene]-10a,10'a-dicarboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332939 (chrysoxanthone J)HEADER PROTEIN 14-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 14-JAN-23 0 HETATM 1 C UNK 0 0.000 -6.160 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.334 -8.470 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.668 -14.630 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 9.336 -14.630 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.668 -8.470 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 4.001 -8.470 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 6.668 -6.930 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 7.376 -6.293 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 12.003 -10.010 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 10.669 -12.320 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 0.000 -13.860 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -1.960 -7.063 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 46 CONECT 4 3 5 36 44 CONECT 5 4 6 CONECT 6 5 7 35 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 33 CONECT 10 9 11 16 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 31 CONECT 16 15 10 17 CONECT 17 16 18 CONECT 18 17 19 23 30 CONECT 19 18 20 22 CONECT 20 19 21 CONECT 21 20 CONECT 22 19 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 18 31 CONECT 31 30 15 32 CONECT 32 31 CONECT 33 9 34 35 CONECT 34 33 CONECT 35 33 6 37 CONECT 36 4 37 39 CONECT 37 36 35 38 CONECT 38 37 CONECT 39 36 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 4 45 CONECT 45 44 CONECT 46 3 MASTER 0 0 0 0 0 0 0 0 46 0 102 0 END SMILES for NP0332939 (chrysoxanthone J)COC(=O)[C@@]12OC3=CC=C(C(O)=C3C(=O)C1=C(O)C[C@H](C)[C@H]2O)C1=CC=C(O)C2=C1O[C@]1([C@@H](O)[C@@H](C)CC(O)=C1C2=O)C(=O)OC INCHI for NP0332939 (chrysoxanthone J)InChI=1S/C32H30O14/c1-11-9-17(35)22-25(38)20-18(45-31(22,27(11)39)29(41)43-3)8-6-13(23(20)36)14-5-7-15(33)19-24(37)21-16(34)10-12(2)28(40)32(21,30(42)44-4)46-26(14)19/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12-,27+,28-,31+,32+/m0/s1 3D Structure for NP0332939 (chrysoxanthone J) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H30O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 638.5780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 638.16356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 10a,10'a-dimethyl (5R,5'S,6S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,4'-bixanthene]-10a,10'a-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 10a,10'a-dimethyl (5R,5'S,6S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-6,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,4'-bixanthene]-10a,10'a-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)[C@@]12OC3=CC=C(C(O)=C3C(=O)C1=C(O)C[C@H](C)[C@H]2O)C1=CC=C(O)C2=C1O[C@]1([C@@H](O)[C@@H](C)CC(O)=C1C2=O)C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H30O14/c1-11-9-17(35)22-25(38)20-18(45-31(22,27(11)39)29(41)43-3)8-6-13(23(20)36)14-5-7-15(33)19-24(37)21-16(34)10-12(2)28(40)32(21,30(42)44-4)46-26(14)19/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12-,27+,28-,31+,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BJONMPUUAMZPSQ-RBZXKBPBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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