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Showing structure for FDB010668 (Dalbergioidin)
181994 -OEChem-09042104503D 33 35 0 1 0 0 0 0 0999 V2000 1.3650 2.0562 -0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 -1.7127 0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 1.0587 2.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 -2.6442 0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 0.4964 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9180 -0.6407 -0.8385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 0.6422 0.3611 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0400 1.6646 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 -0.5792 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9753 0.3038 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -0.3158 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 0.9905 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 0.5290 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 -1.3532 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 -0.2388 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 1.2645 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 -1.0762 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 0.2302 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 0.2117 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -0.5560 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6252 -0.3310 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 1.0572 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 1.2996 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 2.5733 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 -0.4302 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 2.2810 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -1.8832 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0841 0.3869 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 -0.9802 -2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 1.1426 2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 -2.7342 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3409 -0.3326 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4763 -0.4202 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 2 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 21 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 181994 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 8 10 9 14 5 7 11 3 13 12 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 10 -0.14 11 0.09 12 0.08 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.08 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.2 8 0.28 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 9 11 12 rings 6 10 13 15 19 20 21 rings 6 11 12 14 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 249 > <PUBCHEM_CONFORMER_ID> 0002C6EA00000001 > <PUBCHEM_MMFF94_ENERGY> 62.4543 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.702 > <PUBCHEM_SHAPE_FINGERPRINT> 11370993 70 14996282504834864600 11471102 20 18334013900025577996 12107183 9 17410227105031815979 12236239 1 18131071528401768329 12596602 18 17703789240694598712 12670546 56 17846777416456734065 12788726 201 17632580427221834595 13140716 1 18190465059481049536 13167823 11 18131633378579752975 13288520 33 17131835382664565485 13583140 156 16226047820856465136 13862211 1 18335417929546644490 13911987 19 17895209830319019060 14386348 63 17313108548783813257 14576447 43 18342167899389402503 15196674 1 18335420102362077436 15375358 24 17458064863028064529 15848702 151 18272093751265935855 16945 1 18334017194386995180 17349148 13 18335696148389232992 17357779 13 17894621548395668197 17834072 33 18131631200925981676 1813 80 18339655455338170172 19422 9 18131071489583616867 200 152 18413668015620764681 20279233 1 17168147831828799155 20645477 70 18114456769424065362 21033648 29 17676475177106357709 21033650 10 17129615438671086456 21065198 48 18059579040090099243 21267235 1 18341620316776114742 21285901 2 17604139342138387071 21641784 216 17822589209208884252 22646028 1 18202562873840582857 2297311 6 16200440177717954225 23402539 116 18344146981754409668 23402655 69 18410570652283391845 23557571 272 15482399689772455193 23559900 14 15769230353172845684 2748010 2 17974016334287144632 2871803 45 18259983739230468590 335352 9 18335424595741712852 34797466 226 16056604313299447936 4072396 5 18041544906997105152 474 4 18126278881597011976 602551 16 15984810575596268982 77492 1 18131072623660672441 9981440 41 17049342563890693072 > <PUBCHEM_SHAPE_MULTIPOLES> 396.95 10.81 1.7 1.15 1.5 0.35 0.22 1.03 -1.89 -1.47 0.13 1.44 -0.13 -1.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 884.383 > <PUBCHEM_SHAPE_VOLUME> 209.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010668 (Dalbergioidin)