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Showing structure for FDB000230 (Valoneic acid dilactone)
10151874 -OEChem-03242317523D 44 48 0 0 0 0 0 0 0999 V2000 -2.3686 -2.5928 0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 2.4077 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -1.6112 0.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -3.4403 0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 3.2551 -0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9096 1.4260 -0.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 2.8919 -0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 -3.0766 0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -0.3680 2.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2462 1.5519 2.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 2.2243 -0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -0.1488 -3.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.1171 -2.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -0.3049 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9718 0.1199 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 0.6118 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 -1.6541 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0174 -0.7969 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2602 1.4690 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -2.1155 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 0.1675 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -1.1949 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 2.0544 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5703 1.9304 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 -2.2395 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3426 -0.3527 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6135 1.0096 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -0.6493 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 -0.3213 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 -0.0341 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 0.6491 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 0.9365 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 1.2781 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -0.9652 -2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 0.9225 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1702 -1.0538 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 -3.5612 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7282 3.4545 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9534 2.2803 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 0.9238 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -1.0883 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 1.1897 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4846 2.5531 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 -0.5900 -4.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 20 1 0 0 0 0 4 37 1 0 0 0 0 5 24 1 0 0 0 0 5 38 1 0 0 0 0 6 27 1 0 0 0 0 6 39 1 0 0 0 0 7 23 2 0 0 0 0 8 25 2 0 0 0 0 9 30 1 0 0 0 0 9 41 1 0 0 0 0 10 32 1 0 0 0 0 10 42 1 0 0 0 0 11 33 1 0 0 0 0 11 43 1 0 0 0 0 12 34 1 0 0 0 0 12 44 1 0 0 0 0 13 34 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 18 26 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 24 27 2 0 0 0 0 26 27 1 0 0 0 0 26 36 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 40 1 0 0 0 0 32 33 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10151874 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 13 8 10 11 6 12 2 3 7 9 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.23 10 -0.53 11 -0.53 12 -0.65 13 -0.57 16 0.09 17 0.08 18 0.09 19 0.08 2 -0.23 20 0.08 21 -0.15 22 0.08 23 0.63 24 0.08 25 0.63 26 -0.15 27 0.08 28 0.08 29 0.09 3 -0.17 30 0.08 31 -0.15 32 0.08 33 0.08 34 0.63 35 0.15 36 0.15 37 0.45 38 0.45 39 0.45 4 -0.53 40 0.15 41 0.45 42 0.45 43 0.45 44 0.5 5 -0.53 6 -0.53 7 -0.57 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 10 donor 1 11 donor 1 12 acceptor 1 13 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 3 12 13 34 anion 6 1 14 15 17 18 25 rings 6 14 16 17 20 21 22 rings 6 15 18 19 24 26 27 rings 6 2 14 15 16 19 23 rings 6 28 29 30 31 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 994 > <PUBCHEM_CONFORMER_ID> 009AE7C200000005 > <PUBCHEM_MMFF94_ENERGY> 134.3691 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.482 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18338781361396365346 10411042 1 17688031229578781931 10498660 4 18410019810058958150 10675989 125 17108173622306444317 10906281 52 18335148561950651745 11112241 14 17130688647470723377 12166972 35 17313099774672029988 12236239 1 17603583058464838394 12422481 6 16806159939453407853 12616971 3 16515404075334726695 12730499 353 17704074010475610582 12788726 201 17099488987331669202 13140716 1 18264487455275637001 13402501 40 18343300396798697304 13583140 156 15482382174874794259 13617811 41 18260548888566725517 13782708 43 17917439730846007374 14790565 3 17906458719341164609 15131766 46 15648488703855809407 15297060 5 18193863494965806110 15324884 4 17843140340163032926 16087824 20 18410006643171934343 17349148 13 17167580488408793874 19319366 153 17603580795133456499 19377110 9 17313388954382382211 20511986 3 17604136082495643949 20642791 178 18042134300700677661 21033648 29 17917417782950643138 21033650 10 18189357743649666182 22149856 69 18190479177434255785 22182313 1 18272662267571156919 23557571 272 18340778134293651894 23559900 14 18340779130726123526 3472631 163 18334860567219133388 34797466 226 17989209226777159181 350125 39 18408042919013728913 3680242 22 18187926140412484960 4093350 32 17203333273797283829 44249763 50 17845074328790329283 44802255 64 17625562438582624716 469060 322 18189917442423654035 5104073 3 18190178997405187019 6036956 94 16961280478778563172 6823239 73 18343312457230199972 9849439 229 18118681020558485269 > <PUBCHEM_SHAPE_MULTIPOLES> 623.4 14.12 3.22 1.66 2.07 0.39 -0.6 -6.8 0.39 2.89 0.09 -3.85 0.27 1.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 1437.669 > <PUBCHEM_SHAPE_VOLUME> 316.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000230 (Valoneic acid dilactone)