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Showing structure for FDB015487 (Carotol)
287687 -OEChem-09042107443D 42 43 0 1 0 0 0 0 0999 V2000 0.0695 0.7810 -1.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 0.0859 -0.2473 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3754 -1.3522 -0.2397 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8000 -0.2309 -0.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7169 -2.2886 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.3861 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 1.0127 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 -1.4750 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 0.9155 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 -1.8601 -1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 1.6361 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 -0.5910 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 0.7518 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 0.4337 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 2.0648 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 1.5025 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 -0.6056 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 -2.9694 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 -2.9177 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -1.0499 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -1.9267 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 1.8774 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 0.5042 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 -1.3205 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 -2.5127 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 1.2980 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 -2.8820 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -1.2311 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1867 -1.8777 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5096 2.3810 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 2.2044 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 0.3238 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -1.1139 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 -0.0484 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 1.2752 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 -0.2739 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 1.7211 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 2.8386 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 2.5593 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 0.8336 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 2.1305 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 2.1448 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 287687 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 11 25 17 8 31 18 20 14 23 6 13 4 30 27 19 24 21 15 22 29 2 3 26 28 9 7 1 5 10 16 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 11 0.14 12 -0.29 13 -0.28 16 0.14 2 0.28 32 0.4 33 0.15 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 3 9 14 15 hydrophobe 5 2 3 4 5 6 rings 7 2 3 7 8 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000463C70000000B > <PUBCHEM_MMFF94_ENERGY> 57.6151 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.402 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18261110759891939915 10948715 1 18408604772853496089 10967382 1 18337954471968174824 11132069 177 18413387644155360656 11680986 33 18339652122448913562 12011746 2 18190463757593970086 12138202 97 17846224413605002204 12173636 292 18047194339010490620 12251169 10 18187644678499933024 12423570 1 10616381264342179934 12491281 212 18115877454326613072 13024252 1 12468897832636433254 13027679 85 16607455506439123308 13132413 78 18338237192527891637 13380535 76 18410293584090774427 13538477 17 18272638069814659634 14817 1 14852996241389968351 15209294 21 18269540767572212816 15536298 74 18342176614194524562 15775835 57 18342739606923357193 15881359 60 17900507152418346007 15906896 17 18269555120662338943 16945 1 18264775350447928099 18186145 218 18200326432619211413 20510252 161 18124043587315466000 20645476 183 17898026847639057476 21501502 16 18410004417096759387 21524375 3 18342177752001986425 22344851 262 18186522115650881805 23402539 116 17917421034504785540 23419403 2 16971061261782222579 23557571 272 17344908749010896688 23559900 14 18060421352941216248 2748010 2 18340786874235678999 3286 77 13407377191312197569 53812653 217 18057884842995902646 53812653 8 18119541083010263636 69090 78 18060699502679192798 7364860 26 18198908002700912738 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 5.49 2.35 1.11 0.28 0.44 0.34 -3.06 -0.56 -0.1 0.17 0.01 0.21 -0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 660.663 > <PUBCHEM_SHAPE_VOLUME> 188.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015487 (Carotol)