Showing NP-Card for chrysoxanthone I (NP0332938)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-05-02 07:43:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-05-02 08:06:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332938 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | chrysoxanthone I | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332938 (chrysoxanthone I)Mrv2104 01142310202D 46 51 0 0 1 0 999 V2000 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6611 -2.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5236 -2.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 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 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 13 19 2 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 21 15 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 22 25 1 1 0 0 0 21 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 2 0 0 0 0 12 30 1 0 0 0 0 10 31 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 5 34 1 0 0 0 0 3 35 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 2 0 0 0 0 2 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 3 43 1 0 0 0 0 43 44 1 0 0 0 0 34 44 1 0 0 0 0 44 45 2 0 0 0 0 39 46 1 1 0 0 0 M END 3D SDF for NP0332938 (chrysoxanthone I)Mrv2104 01142310202D 46 51 0 0 1 0 999 V2000 7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6611 -2.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5236 -2.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 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 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 14 18 2 0 0 0 0 13 19 2 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 21 15 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 16 24 1 0 0 0 0 22 25 1 1 0 0 0 21 26 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 2 0 0 0 0 12 30 1 0 0 0 0 10 31 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 5 34 1 0 0 0 0 3 35 1 6 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 35 38 2 0 0 0 0 2 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 3 43 1 0 0 0 0 43 44 1 0 0 0 0 34 44 1 0 0 0 0 44 45 2 0 0 0 0 39 46 1 1 0 0 0 M END > <DATABASE_ID> NP0332938 > <DATABASE_NAME> NP-MRD > <SMILES> COC(=O)[C@@]12OC3=C(C(O)=CC(C)=C3C3=CC=C4O[C@]5([C@@H](O)[C@@H](C)CC(O)=C5C(=O)C4=C3O)C(=O)OC)C(=O)C1=C(O)CC[C@H]2O > <INCHI_IDENTIFIER> InChI=1S/C32H30O14/c1-11-9-15(34)20-25(38)22-14(33)6-8-18(36)31(22,29(41)43-3)46-27(20)19(11)13-5-7-17-21(24(13)37)26(39)23-16(35)10-12(2)28(40)32(23,45-17)30(42)44-4/h5,7,9,12,18,28,33-37,40H,6,8,10H2,1-4H3/t12-,18+,28-,31-,32+/m0/s1 > <INCHI_KEY> VJBGIWPXIQTZTF-JBWXHTTJSA-N > <FORMULA> C32H30O14 > <MOLECULAR_WEIGHT> 638.578 > <EXACT_MASS> 638.163555646 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 62.02784669603237 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 10a,10'a-dimethyl (5S,5'R,6S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-3',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> 2.3957321910000005 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.068688084670525 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.351335303881477 > <JCHEM_PKA_STRONGEST_BASIC> -3.403816875350793 > <JCHEM_POLAR_SURFACE_AREA> 226.57999999999996 > <JCHEM_REFRACTIVITY> 157.66799999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 10a,10'a-dimethyl (5S,5'R,6S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-3',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 NP0332938 (chrysoxanthone I)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 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 16.004 -3.080 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 17.338 -2.310 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 18.672 -3.080 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 20.005 -2.310 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 20.005 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 21.339 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 21.339 1.540 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 22.673 2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 24.006 1.540 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 24.006 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 25.340 -0.770 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 25.340 -2.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 26.674 -3.080 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 28.007 -2.310 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 26.674 0.000 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 22.673 -0.770 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 22.673 -2.310 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 24.006 -3.080 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 24.006 -4.620 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 25.340 -5.390 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 26.674 -4.620 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 22.673 -5.390 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 22.673 -3.850 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 21.339 -3.080 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 20.005 -3.850 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 21.767 -5.096 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 25.340 2.310 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 20.005 2.310 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 18.672 0.000 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 18.672 1.540 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 17.338 -0.770 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 14.670 -3.850 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 16.004 -4.620 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 17.338 -3.850 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 14.044 -5.257 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 13.337 0.000 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 13.337 1.540 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 14.670 -0.770 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 16.004 0.000 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 16.004 1.540 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 39 CONECT 3 2 4 35 43 CONECT 4 3 5 CONECT 5 4 6 34 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 32 CONECT 9 8 10 19 CONECT 10 9 11 31 CONECT 11 10 12 CONECT 12 11 13 30 CONECT 13 12 14 19 CONECT 14 13 15 18 CONECT 15 14 16 21 CONECT 16 15 17 24 CONECT 17 16 CONECT 18 14 CONECT 19 13 9 20 CONECT 20 19 21 CONECT 21 20 15 22 26 CONECT 22 21 23 25 CONECT 23 22 24 CONECT 24 23 16 CONECT 25 22 CONECT 26 21 27 29 CONECT 27 26 28 CONECT 28 27 CONECT 29 26 CONECT 30 12 CONECT 31 10 CONECT 32 8 33 34 CONECT 33 32 CONECT 34 32 5 44 CONECT 35 3 36 38 CONECT 36 35 37 CONECT 37 36 CONECT 38 35 CONECT 39 2 40 46 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 3 44 CONECT 44 43 34 45 CONECT 45 44 CONECT 46 39 MASTER 0 0 0 0 0 0 0 0 46 0 102 0 END SMILES for NP0332938 (chrysoxanthone I)COC(=O)[C@@]12OC3=C(C(O)=CC(C)=C3C3=CC=C4O[C@]5([C@@H](O)[C@@H](C)CC(O)=C5C(=O)C4=C3O)C(=O)OC)C(=O)C1=C(O)CC[C@H]2O INCHI for NP0332938 (chrysoxanthone I)InChI=1S/C32H30O14/c1-11-9-15(34)20-25(38)22-14(33)6-8-18(36)31(22,29(41)43-3)46-27(20)19(11)13-5-7-17-21(24(13)37)26(39)23-16(35)10-12(2)28(40)32(23,45-17)30(42)44-4/h5,7,9,12,18,28,33-37,40H,6,8,10H2,1-4H3/t12-,18+,28-,31-,32+/m0/s1 3D Structure for NP0332938 (chrysoxanthone I) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H30O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 638.5780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 638.16356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 10a,10'a-dimethyl (5S,5'R,6S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-3',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 (5S,5'R,6S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-3',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=C(C(O)=CC(C)=C3C3=CC=C4O[C@]5([C@@H](O)[C@@H](C)CC(O)=C5C(=O)C4=C3O)C(=O)OC)C(=O)C1=C(O)CC[C@H]2O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H30O14/c1-11-9-15(34)20-25(38)22-14(33)6-8-18(36)31(22,29(41)43-3)46-27(20)19(11)13-5-7-17-21(24(13)37)26(39)23-16(35)10-12(2)28(40)32(23,45-17)30(42)44-4/h5,7,9,12,18,28,33-37,40H,6,8,10H2,1-4H3/t12-,18+,28-,31-,32+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VJBGIWPXIQTZTF-JBWXHTTJSA-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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