Showing NP-Card for Meliazedarine M (NP0331859)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2023-09-26 20:48:58 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-04-19 09:53:39 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0331859 | ||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Meliazedarine M | ||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0331859 (Meliazedarine M)Mrv2104 09262320482D 50 56 0 0 1 0 999 V2000 0.7254 0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 0.4719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4976 1.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 1.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -0.0557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0570 0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 -0.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -0.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -1.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 -0.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 -1.1542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8847 -1.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 -3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 -0.6266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6313 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 0.1864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6051 -0.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 0.8344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5665 0.7161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0772 1.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 2.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 3.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 4.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 4.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 3.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 2.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -0.0502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3830 0.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -0.6981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6674 -1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7896 -2.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 -2.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 -3.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -2.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 -0.9347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3788 -1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3230 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 -0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 -0.8807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3454 -1.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1686 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4744 -2.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8401 -2.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 11 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 2 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 4 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 23 30 2 0 0 0 0 31 21 1 0 0 0 0 31 32 1 6 0 0 0 33 31 1 0 0 0 0 16 33 1 0 0 0 0 33 34 1 6 0 0 0 35 34 1 0 0 0 0 35 36 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 40 35 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 31 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 45 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 1 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 46 50 1 0 0 0 0 M END 3D SDF for NP0331859 (Meliazedarine M)Mrv2104 09262320482D 50 56 0 0 1 0 999 V2000 0.7254 0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 0.4719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4976 1.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 1.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -0.0557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0570 0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 -0.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -0.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -1.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 -0.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 -1.1542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8847 -1.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 -3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 -0.6266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6313 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 0.1864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6051 -0.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 0.8344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5665 0.7161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0772 1.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 2.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9763 3.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 4.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 4.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 3.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0986 2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 2.2485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -0.0502 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3830 0.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -0.6981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6674 -1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7896 -2.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 -2.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 -3.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -2.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 -0.9347 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3788 -1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3230 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 -0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 -0.8807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3454 -1.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1686 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4744 -2.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8401 -2.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 11 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 2 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 4 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 23 30 2 0 0 0 0 31 21 1 0 0 0 0 31 32 1 6 0 0 0 33 31 1 0 0 0 0 16 33 1 0 0 0 0 33 34 1 6 0 0 0 35 34 1 0 0 0 0 35 36 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 40 35 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 31 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 45 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 1 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 46 50 1 0 0 0 0 M END > <DATABASE_ID> NP0331859 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]12[C@H]3OC[C@]1(C)[C@@H](C[C@H](OC(C)=O)[C@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](CC=C2[C@]1(C)[C@@H]3OC(=O)C1=CC=CC=C1)C1=COC=C1)OC(C)=O > <INCHI_IDENTIFIER> InChI=1S/C39H46O10/c1-21(40)46-29-18-31(48-23(3)42)39(7)28-17-30(47-22(2)41)37(5)26(25-15-16-44-19-25)13-14-27(37)38(28,6)34(32-33(39)36(29,4)20-45-32)49-35(43)24-11-9-8-10-12-24/h8-12,14-16,19,26,28-34H,13,17-18,20H2,1-7H3/t26-,28-,29+,30-,31-,32+,33-,34+,36+,37-,38-,39-/m0/s1 > <INCHI_KEY> ZOAMWFCQYKYUGS-IPSCZCCRSA-N > <FORMULA> C39H46O10 > <MOLECULAR_WEIGHT> 674.787 > <EXACT_MASS> 674.309097681 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 95 > <JCHEM_AVERAGE_POLARIZABILITY> 70.37032415196737 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,16,18-tris(acetyloxy)-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl benzoate > <JCHEM_LOGP> 4.570509213666669 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -2.855901495223651 > <JCHEM_POLAR_SURFACE_AREA> 127.57000000000001 > <JCHEM_REFRACTIVITY> 175.796 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,16,18-tris(acetyloxy)-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl benzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0331859 (Meliazedarine M)HEADER PROTEIN 26-SEP-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-SEP-23 0 HETATM 1 C UNK 0 1.354 1.562 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.735 0.881 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.796 2.420 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 4.278 2.838 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 1.551 -0.104 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 0.106 0.429 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.077 -0.556 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.522 -0.023 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.817 -2.074 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 1.812 -1.622 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.257 -2.155 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 3.518 -3.672 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 2.334 -4.657 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.595 -6.175 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 0.889 -4.124 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 4.441 -1.170 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.912 -2.636 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.180 0.348 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 2.996 -0.637 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 5.133 1.557 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.657 1.337 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 7.611 2.546 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 7.040 3.976 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.993 5.186 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.422 6.616 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.376 7.826 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.900 7.605 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.471 6.175 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.517 4.965 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 5.516 4.197 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 7.228 -0.094 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.182 1.116 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.275 -1.303 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.846 -2.733 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.370 -2.954 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 8.941 -4.385 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 7.987 -5.594 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.558 -7.024 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 6.463 -5.373 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 9.323 -1.745 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 10.040 -3.108 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 8.752 -0.315 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 9.936 0.670 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 11.239 -0.151 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 10.860 -1.644 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 11.845 -2.828 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.381 -2.727 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 13.952 -4.157 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 12.768 -5.142 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 11.466 -4.321 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 5 18 CONECT 3 2 4 CONECT 4 3 20 CONECT 5 2 6 10 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 CONECT 10 5 11 CONECT 11 10 12 16 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 CONECT 16 11 17 18 33 CONECT 17 16 CONECT 18 16 2 19 20 CONECT 19 18 CONECT 20 18 4 21 CONECT 21 20 22 31 CONECT 22 21 23 CONECT 23 22 24 30 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 24 CONECT 30 23 CONECT 31 21 32 33 42 CONECT 32 31 CONECT 33 31 16 34 CONECT 34 33 35 CONECT 35 34 36 40 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 35 41 42 45 CONECT 41 40 CONECT 42 40 31 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 40 46 CONECT 46 45 47 50 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 46 MASTER 0 0 0 0 0 0 0 0 50 0 112 0 END SMILES for NP0331859 (Meliazedarine M)[H][C@]12[C@H]3OC[C@]1(C)[C@@H](C[C@H](OC(C)=O)[C@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](CC=C2[C@]1(C)[C@@H]3OC(=O)C1=CC=CC=C1)C1=COC=C1)OC(C)=O INCHI for NP0331859 (Meliazedarine M)InChI=1S/C39H46O10/c1-21(40)46-29-18-31(48-23(3)42)39(7)28-17-30(47-22(2)41)37(5)26(25-15-16-44-19-25)13-14-27(37)38(28,6)34(32-33(39)36(29,4)20-45-32)49-35(43)24-11-9-8-10-12-24/h8-12,14-16,19,26,28-34H,13,17-18,20H2,1-7H3/t26-,28-,29+,30-,31-,32+,33-,34+,36+,37-,38-,39-/m0/s1 3D Structure for NP0331859 (Meliazedarine M) | ||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C39H46O10 | ||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 674.7870 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 674.30910 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,16,18-tris(acetyloxy)-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl benzoate | ||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-4,16,18-tris(acetyloxy)-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-11-yl benzoate | ||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@]12[C@H]3OC[C@]1(C)[C@@H](C[C@H](OC(C)=O)[C@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](CC=C2[C@]1(C)[C@@H]3OC(=O)C1=CC=CC=C1)C1=COC=C1)OC(C)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H46O10/c1-21(40)46-29-18-31(48-23(3)42)39(7)28-17-30(47-22(2)41)37(5)26(25-15-16-44-19-25)13-14-27(37)38(28,6)34(32-33(39)36(29,4)20-45-32)49-35(43)24-11-9-8-10-12-24/h8-12,14-16,19,26,28-34H,13,17-18,20H2,1-7H3/t26-,28-,29+,30-,31-,32+,33-,34+,36+,37-,38-,39-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZOAMWFCQYKYUGS-IPSCZCCRSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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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 |
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Predicted Properties |
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