Showing NP-Card for Withastramonolide E (NP0332985)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-05-03 03:54:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-05-03 03:59:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332985 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Withastramonolide E | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332985 (Withastramonolide E)Mrv2104 01152306302D 51 56 0 0 1 0 999 V2000 -3.8244 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -0.7301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5008 -1.3814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3110 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -2.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -2.1305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8641 -1.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -2.2757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1156 -2.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 -3.0516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8353 -3.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 -5.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 -3.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4798 -1.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -1.6450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2283 -2.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -1.3546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0361 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -0.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 0.0341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5135 -0.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 0.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 2.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 2.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 3.2037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1418 3.8550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9590 3.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 3.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 4.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3099 4.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 4.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 4.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2972 5.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 4.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 5.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 1.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 2.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 6 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 1 0 0 0 9 7 1 0 0 0 0 9 10 1 6 0 0 0 9 11 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 11 15 1 0 0 0 0 15 16 2 0 0 0 0 17 16 1 0 0 0 0 17 18 1 6 0 0 0 19 17 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 7 23 1 0 0 0 0 23 3 1 0 0 0 0 23 24 1 6 0 0 0 16 25 1 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 17 28 1 0 0 0 0 28 29 2 0 0 0 0 2 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 6 0 0 0 37 40 1 0 0 0 0 41 40 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 38 46 1 0 0 0 0 46 47 1 0 0 0 0 34 48 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 30 50 1 0 0 0 0 33 51 2 0 0 0 0 M END 3D SDF for NP0332985 (Withastramonolide E)Mrv2104 01152306302D 51 56 0 0 1 0 999 V2000 -3.8244 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -0.7301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5008 -1.3814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3110 -1.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -2.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -2.1305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8641 -1.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -2.2757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1156 -2.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 -3.0516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8353 -3.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 -5.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 -3.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4798 -1.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -1.6450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2283 -2.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -1.3546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0361 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -0.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 0.0341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5135 -0.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 0.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 2.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 2.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 3.2037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1418 3.8550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9590 3.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 3.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 4.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3099 4.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 4.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 4.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2972 5.4962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 4.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 5.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 1.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 2.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 6 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 7 8 1 1 0 0 0 9 7 1 0 0 0 0 9 10 1 6 0 0 0 9 11 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 11 15 1 0 0 0 0 15 16 2 0 0 0 0 17 16 1 0 0 0 0 17 18 1 6 0 0 0 19 17 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 1 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 7 23 1 0 0 0 0 23 3 1 0 0 0 0 23 24 1 6 0 0 0 16 25 1 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 17 28 1 0 0 0 0 28 29 2 0 0 0 0 2 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 6 0 0 0 37 40 1 0 0 0 0 41 40 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 38 46 1 0 0 0 0 46 47 1 0 0 0 0 34 48 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 30 50 1 0 0 0 0 33 51 2 0 0 0 0 M END > <DATABASE_ID> NP0332985 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](OCC)C=C4CC=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@]1([H])CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)C(=O)O1 > <INCHI_IDENTIFIER> InChI=1S/C36H52O10/c1-6-43-26-15-20-8-7-9-28(38)36(20,5)24-12-13-35(4)22(10-11-23(35)29(24)26)19(3)25-14-18(2)21(33(42)45-25)17-44-34-32(41)31(40)30(39)27(16-37)46-34/h7,9,15,19,22-27,29-32,34,37,39-41H,6,8,10-14,16-17H2,1-5H3/t19-,22+,23-,24-,25+,26+,27+,29-,30+,31?,32+,34+,35+,36-/m0/s1 > <INCHI_KEY> VQOOXUHQGODEKM-ICQVLRJQSA-N > <FORMULA> C36H52O10 > <MOLECULAR_WEIGHT> 644.802 > <EXACT_MASS> 644.356047874 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 98 > <JCHEM_AVERAGE_POLARIZABILITY> 72.3012276820367 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (6R)-6-[(1S)-1-[(1R,3aS,3bS,4S,9aR,9bS,11aR)-4-ethoxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl]-4-methyl-3-({[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one > <JCHEM_LOGP> 3.2441320553333317 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.200058865062205 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.210491255587606 > <JCHEM_PKA_STRONGEST_BASIC> -2.981083553717509 > <JCHEM_POLAR_SURFACE_AREA> 151.98000000000002 > <JCHEM_REFRACTIVITY> 170.80930000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (6R)-6-[(1S)-1-[(1R,3aS,3bS,4S,9aR,9bS,11aR)-4-ethoxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,6H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]ethyl]-4-methyl-3-({[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332985 (Withastramonolide E)HEADER PROTEIN 15-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-JAN-23 0 HETATM 1 C UNK 0 -7.139 -1.573 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.613 -1.363 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.668 -2.579 0.000 0.00 0.00 C+0 HETATM 4 H UNK 0 -6.181 -2.869 0.000 0.00 0.00 H+0 HETATM 5 C UNK 0 -5.096 -4.058 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.822 -4.922 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.606 -3.977 0.000 0.00 0.00 C+0 HETATM 8 H UNK 0 -1.613 -2.800 0.000 0.00 0.00 H+0 HETATM 9 C UNK 0 -1.090 -4.248 0.000 0.00 0.00 C+0 HETATM 10 H UNK 0 -2.082 -5.425 0.000 0.00 0.00 H+0 HETATM 11 C UNK 0 -0.567 -5.696 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.559 -6.874 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.036 -8.322 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.029 -9.499 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.949 -5.967 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.942 -4.790 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.419 -3.342 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.896 -1.893 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.097 -3.071 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 0.426 -4.519 0.000 0.00 0.00 H+0 HETATM 21 C UNK 0 -0.620 -1.622 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.136 -1.351 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.129 -2.529 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.801 -1.143 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.458 -5.061 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.451 -3.884 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.928 -2.436 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.412 -2.164 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 1.888 -0.716 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.033 0.064 0.000 0.00 0.00 C+0 HETATM 31 H UNK 0 -6.559 -0.147 0.000 0.00 0.00 H+0 HETATM 32 O UNK 0 -5.978 1.280 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.398 2.706 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.872 2.917 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.292 4.343 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.766 4.554 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.186 5.980 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.131 7.196 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.657 6.985 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 0.339 6.191 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 0.920 7.617 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.445 7.828 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 3.026 9.254 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.025 8.833 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 0.555 10.260 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.551 8.623 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.496 9.838 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.927 1.701 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.402 1.911 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.507 0.274 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.343 3.922 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 30 CONECT 3 2 4 5 23 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 CONECT 7 6 8 9 23 CONECT 8 7 CONECT 9 7 10 11 19 CONECT 10 9 CONECT 11 9 12 15 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 CONECT 15 11 16 CONECT 16 15 17 25 CONECT 17 16 18 19 28 CONECT 18 17 CONECT 19 17 9 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 CONECT 23 22 7 3 24 CONECT 24 23 CONECT 25 16 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 17 29 CONECT 29 28 CONECT 30 2 31 32 50 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 51 CONECT 34 33 35 48 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 40 CONECT 38 37 39 46 CONECT 39 38 CONECT 40 37 41 CONECT 41 40 42 44 CONECT 42 41 43 CONECT 43 42 CONECT 44 41 45 46 CONECT 45 44 CONECT 46 44 38 47 CONECT 47 46 CONECT 48 34 49 50 CONECT 49 48 CONECT 50 48 30 CONECT 51 33 MASTER 0 0 0 0 0 0 0 0 51 0 112 0 END SMILES for NP0332985 (Withastramonolide E)[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](OCC)C=C4CC=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@]1([H])CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)C(=O)O1 INCHI for NP0332985 (Withastramonolide E)InChI=1S/C36H52O10/c1-6-43-26-15-20-8-7-9-28(38)36(20,5)24-12-13-35(4)22(10-11-23(35)29(24)26)19(3)25-14-18(2)21(33(42)45-25)17-44-34-32(41)31(40)30(39)27(16-37)46-34/h7,9,15,19,22-27,29-32,34,37,39-41H,6,8,10-14,16-17H2,1-5H3/t19-,22+,23-,24-,25+,26+,27+,29-,30+,31?,32+,34+,35+,36-/m0/s1 3D Structure for NP0332985 (Withastramonolide E) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H52O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 644.8020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 644.35605 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (6R)-6-[(1S)-1-[(1R,3aS,3bS,4S,9aR,9bS,11aR)-4-ethoxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl]-4-methyl-3-({[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (6R)-6-[(1S)-1-[(1R,3aS,3bS,4S,9aR,9bS,11aR)-4-ethoxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,6H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]ethyl]-4-methyl-3-({[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](OCC)C=C4CC=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@]1([H])CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2O)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H52O10/c1-6-43-26-15-20-8-7-9-28(38)36(20,5)24-12-13-35(4)22(10-11-23(35)29(24)26)19(3)25-14-18(2)21(33(42)45-25)17-44-34-32(41)31(40)30(39)27(16-37)46-34/h7,9,15,19,22-27,29-32,34,37,39-41H,6,8,10-14,16-17H2,1-5H3/t19-,22+,23-,24-,25+,26+,27+,29-,30+,31?,32+,34+,35+,36-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VQOOXUHQGODEKM-ICQVLRJQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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