Showing NP-Card for chrysoxanthone M (NP0332942)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-05-02 07:45:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-05-02 08:06:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332942 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | chrysoxanthone M | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332942 (chrysoxanthone M)Mrv2104 01142310212D 48 51 0 0 1 0 999 V2000 -5.5774 -0.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2953 -1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 -2.1387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3882 -2.2820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 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 -2.8579 0.0000 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 -3.5724 -1.2375 0.0000 C 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 -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 O 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 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 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 -0.7145 -1.2375 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 -1.2375 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 1.4289 -0.0000 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 2 0 0 0 0 0 0 0 0 0 2.9559 -1.0942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4862 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -0.3190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0505 -0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8024 1.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 1.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -2.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 -2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -2.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 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 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 -2.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -3.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -3.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 -2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8256 -1.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 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 1 0 0 0 0 6 11 1 0 0 0 0 10 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 25 34 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 2 0 0 0 0 25 38 1 1 0 0 0 21 38 1 0 0 0 0 23 39 2 0 0 0 0 18 40 2 0 0 0 0 22 40 1 0 0 0 0 40 41 1 0 0 0 0 6 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 42 45 2 0 0 0 0 5 46 1 6 0 0 0 4 47 1 1 0 0 0 2 48 1 0 0 0 0 M END 3D SDF for NP0332942 (chrysoxanthone M)Mrv2104 01142310212D 48 51 0 0 1 0 999 V2000 -5.5774 -0.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2953 -1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 -2.1387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3882 -2.2820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 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 -2.8579 0.0000 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 -3.5724 -1.2375 0.0000 C 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 -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 O 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 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 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 -0.7145 -1.2375 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 -1.2375 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 1.4289 -0.0000 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 2 0 0 0 0 0 0 0 0 0 2.9559 -1.0942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4862 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -0.3190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0505 -0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8024 1.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 1.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -2.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 -2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 -2.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 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 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 -2.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -3.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -3.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 -2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8256 -1.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 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 1 0 0 0 0 6 11 1 0 0 0 0 10 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 25 34 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 2 0 0 0 0 25 38 1 1 0 0 0 21 38 1 0 0 0 0 23 39 2 0 0 0 0 18 40 2 0 0 0 0 22 40 1 0 0 0 0 40 41 1 0 0 0 0 6 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 42 45 2 0 0 0 0 5 46 1 6 0 0 0 4 47 1 1 0 0 0 2 48 1 0 0 0 0 M END > <DATABASE_ID> NP0332942 > <DATABASE_NAME> NP-MRD > <SMILES> COC(=O)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=CC=C(O)C2=C1O[C@@](CC2=O)([C@H](O)[C@@H](C)CC(O)=O)C(=O)OC)[C@H](O)[C@@H](C)CC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C32H34O16/c1-13(9-21(36)37)27(41)31(29(43)45-3)12-19(35)24-20(47-31)8-6-15(25(24)40)16-5-7-17(33)23-18(34)11-32(30(44)46-4,48-26(16)23)28(42)14(2)10-22(38)39/h5-8,13-14,27-28,33,40-42H,9-12H2,1-4H3,(H,36,37)(H,38,39)/t13-,14-,27+,28+,31-,32-/m0/s1 > <INCHI_KEY> AOGFLDVFEAXMQO-PMHDQPJQSA-N > <FORMULA> C32H34O16 > <MOLECULAR_WEIGHT> 674.608 > <EXACT_MASS> 674.184685015 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 64.42060034593996 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,4R)-4-[(2S)-8-[(2S)-2-[(1R,2S)-3-carboxy-1-hydroxy-2-methylpropyl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-4-hydroxy-3-methylbutanoic acid > <JCHEM_LOGP> 2.2901499933333325 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 3.9099348722670126 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.3052892250904278 > <JCHEM_PKA_STRONGEST_BASIC> -3.462387205545095 > <JCHEM_POLAR_SURFACE_AREA> 260.71999999999997 > <JCHEM_REFRACTIVITY> 158.24220000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (3S,4R)-4-[(2S)-8-[(2S)-2-[(1R,2S)-3-carboxy-1-hydroxy-2-methylpropyl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3H-1-benzopyran-6-yl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3H-1-benzopyran-2-yl]-4-hydroxy-3-methylbutanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332942 (chrysoxanthone M)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 -10.411 -0.831 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -9.885 -2.278 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.368 -2.545 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.841 -3.992 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.325 -4.260 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -8.002 0.000 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.335 1.540 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -6.668 2.310 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.667 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.334 -0.770 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 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.334 -2.310 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 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.518 -2.043 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 6.508 -3.222 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 6.044 -0.595 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 7.561 -0.328 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.054 0.584 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.581 2.031 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 7.098 2.299 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 4.591 3.211 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 4.528 -3.757 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 6.044 -4.025 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 6.571 -5.472 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 3.538 -4.937 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 2.667 1.540 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 0.000 1.540 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.345 -4.260 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.828 -3.992 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.838 -5.172 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.872 -5.707 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -5.798 -5.707 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.831 -5.172 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -10.874 -3.457 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 48 CONECT 3 2 4 CONECT 4 3 5 47 CONECT 5 4 6 46 CONECT 6 5 7 11 42 CONECT 7 6 8 CONECT 8 7 9 17 CONECT 9 8 10 13 CONECT 10 9 11 12 CONECT 11 10 6 CONECT 12 10 CONECT 13 9 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 CONECT 17 16 8 18 CONECT 18 17 19 40 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 38 CONECT 22 21 23 40 CONECT 23 22 24 39 CONECT 24 23 25 CONECT 25 24 26 34 38 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 CONECT 34 25 35 37 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 CONECT 38 25 21 CONECT 39 23 CONECT 40 18 22 41 CONECT 41 40 CONECT 42 6 43 45 CONECT 43 42 44 CONECT 44 43 CONECT 45 42 CONECT 46 5 CONECT 47 4 CONECT 48 2 MASTER 0 0 0 0 0 0 0 0 48 0 102 0 END SMILES for NP0332942 (chrysoxanthone M)COC(=O)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=CC=C(O)C2=C1O[C@@](CC2=O)([C@H](O)[C@@H](C)CC(O)=O)C(=O)OC)[C@H](O)[C@@H](C)CC(O)=O INCHI for NP0332942 (chrysoxanthone M)InChI=1S/C32H34O16/c1-13(9-21(36)37)27(41)31(29(43)45-3)12-19(35)24-20(47-31)8-6-15(25(24)40)16-5-7-17(33)23-18(34)11-32(30(44)46-4,48-26(16)23)28(42)14(2)10-22(38)39/h5-8,13-14,27-28,33,40-42H,9-12H2,1-4H3,(H,36,37)(H,38,39)/t13-,14-,27+,28+,31-,32-/m0/s1 3D Structure for NP0332942 (chrysoxanthone M) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H34O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 674.6080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 674.18469 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,4R)-4-[(2S)-8-[(2S)-2-[(1R,2S)-3-carboxy-1-hydroxy-2-methylpropyl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-4-hydroxy-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,4R)-4-[(2S)-8-[(2S)-2-[(1R,2S)-3-carboxy-1-hydroxy-2-methylpropyl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3H-1-benzopyran-6-yl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3H-1-benzopyran-2-yl]-4-hydroxy-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=CC=C(O)C2=C1O[C@@](CC2=O)([C@H](O)[C@@H](C)CC(O)=O)C(=O)OC)[C@H](O)[C@@H](C)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H34O16/c1-13(9-21(36)37)27(41)31(29(43)45-3)12-19(35)24-20(47-31)8-6-15(25(24)40)16-5-7-17(33)23-18(34)11-32(30(44)46-4,48-26(16)23)28(42)14(2)10-22(38)39/h5-8,13-14,27-28,33,40-42H,9-12H2,1-4H3,(H,36,37)(H,38,39)/t13-,14-,27+,28+,31-,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AOGFLDVFEAXMQO-PMHDQPJQSA-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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