Toggle navigation
Browse
Foods
Compounds
Nutrients
Contents
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB093561 (Cowaxanthone)
10386850 -OEChem-12232223083D 56 58 0 0 0 0 0 0 0999 V2000 -1.9763 1.7547 1.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 0.0770 -2.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4251 3.4901 1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -0.8186 -2.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9411 -1.5691 -0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4531 0.2159 1.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9056 1.7743 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 0.8722 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 1.8098 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 0.8949 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 1.7203 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 -0.1919 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 2.6249 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 0.0077 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -1.0915 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 -0.0443 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 0.8519 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 2.5986 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 0.9059 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 -2.3662 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 -0.8255 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 -0.5077 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1971 0.9718 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9550 -0.7550 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 -2.0770 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 0.1418 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -2.3963 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 -2.0745 2.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 -3.1511 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0824 -2.8434 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7467 2.8188 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 1.6654 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 -0.5283 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -1.3642 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 1.0512 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 3.2629 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 -2.9741 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 -2.9729 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -1.5278 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7338 -0.1648 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 -0.0891 -2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 -1.5922 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 1.6718 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4013 -1.5441 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 -0.5065 -2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 3.1617 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -1.4254 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -1.5562 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -2.9920 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 -2.9747 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -2.8347 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -4.2252 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4451 0.8887 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3086 -2.7282 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 -3.4365 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9127 -3.3694 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 45 1 0 0 0 0 3 13 1 0 0 0 0 3 46 1 0 0 0 0 4 16 2 0 0 0 0 5 24 1 0 0 0 0 5 30 1 0 0 0 0 6 26 1 0 0 0 0 6 53 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10386850 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 181 102 70 159 67 133 59 149 128 48 95 147 8 182 175 65 45 76 127 110 158 122 120 111 49 32 144 121 6 93 88 116 18 104 171 150 154 31 79 167 57 71 139 91 156 123 66 19 13 146 40 7 155 151 21 86 100 51 157 96 145 83 9 103 54 173 53 61 14 114 136 47 41 165 55 125 81 39 85 74 178 82 12 169 64 60 68 161 124 89 107 52 163 11 35 174 134 166 170 115 186 179 176 38 143 183 94 132 185 162 46 77 129 87 138 113 62 34 43 137 130 172 180 142 3 164 105 63 99 20 72 160 27 112 97 50 30 58 2 135 29 33 75 168 24 148 140 37 15 26 84 131 177 117 109 23 126 108 36 22 56 4 141 101 25 118 106 184 42 90 69 28 16 153 44 10 119 73 80 152 5 92 17 78 98 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.17 10 0.08 11 0.08 12 -0.28 13 0.08 14 0.09 15 0.14 16 0.4 17 -0.29 18 -0.15 19 0.08 2 -0.53 20 0.14 21 -0.15 22 0.14 23 -0.15 24 0.08 25 -0.29 26 0.08 27 -0.28 28 0.14 29 0.14 3 -0.53 30 0.28 35 0.15 36 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.45 46 0.45 5 -0.36 53 0.45 6 -0.53 7 -0.14 8 0.09 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 donor 1 22 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 3 27 28 29 hydrophobe 4 12 15 20 25 hydrophobe 6 1 8 11 14 16 19 rings 6 14 19 21 23 24 26 rings 6 7 8 10 11 13 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 57 > <PUBCHEM_CONFORMER_ID> 009E7DA200000001 > <PUBCHEM_MMFF94_ENERGY> 87.3678 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.958 > <PUBCHEM_SHAPE_FINGERPRINT> 11135609 187 18114187471170398996 11796584 16 18341615867374852789 12422481 6 16988565688728627157 12596602 18 18201999941019590968 13533116 47 18337107964052802609 13782708 43 18335139847425247335 14394314 77 18412827949998750760 14705955 166 16271644464991794402 14787075 74 18259987033312532026 14931854 50 18187372000228473286 14955137 171 18273214162468454334 15001296 14 18338514247983293550 15927050 60 17909824676488560902 17138139 8 18335425724627612478 19315092 285 17532641353097425954 19319366 153 18040712563657937986 1979834 28 16558763303517520068 20567600 247 18114178652858462107 208703 8 18341044142814042102 21033648 29 16056311713681746321 21421861 104 18339651044232449313 22223350 30 15769488854332560927 23559900 14 17895762918943554369 3004659 81 18272385182436223132 3411729 13 17416958612319494632 345986 75 18267576923550854560 3886686 26 16975342695900581814 397830 11 12463283778548149615 4073 2 18122064475023207689 463206 1 18334860540874284338 5104073 3 17631462318527987977 6086070 43 18270381838244143525 6287921 2 17980480053783321394 6669772 16 18123463045492972632 7970288 3 18341046316246984814 9981440 41 17050192486780007264 > <PUBCHEM_SHAPE_MULTIPOLES> 582.17 13.94 3.46 1.84 11.42 0.45 -0.02 8.96 -0.81 -2.37 1.63 -1.02 0.45 -2.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 1252.584 > <PUBCHEM_SHAPE_VOLUME> 321.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB093561 (Cowaxanthone)