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Showing structure for FDB010375 (Terpinyl isobutyrate)
522673 -OEChem-09042104413D 40 40 0 1 0 0 0 0 0999 V2000 1.0548 0.0567 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0453 -1.0810 0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1624 -0.8258 0.1863 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3320 -1.1349 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -0.3885 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 0.2555 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 -0.1314 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 0.6325 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 0.8125 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 -2.2099 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -1.5659 1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0258 1.1779 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 -0.0595 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 1.2828 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 2.0851 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 1.0940 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -1.7385 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -1.1443 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 0.5289 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 1.0972 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 -0.1682 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6277 -1.0906 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 0.4153 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 1.3863 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 -2.9942 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 -1.7957 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 -2.7346 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -2.2502 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 -0.7101 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -2.1137 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0747 1.8832 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 1.7052 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7343 0.3648 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 1.8245 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6835 3.0690 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 1.5653 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.2370 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 2.0601 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 0.4948 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 0.5771 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 522673 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 80 74 78 56 39 61 76 14 46 47 43 75 44 79 60 66 67 57 22 77 52 48 53 40 71 26 10 23 58 68 37 15 62 54 45 50 51 55 8 65 29 72 42 59 20 11 31 35 63 70 21 6 38 24 73 64 4 3 19 12 9 18 49 32 30 69 28 13 27 34 33 41 25 36 16 5 17 7 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 12 0.14 13 0.66 14 0.06 2 -0.57 24 0.15 4 0.28 6 0.14 7 0.14 8 -0.28 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 3 14 15 16 hydrophobe 3 4 10 11 hydrophobe 6 3 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0007F9B100000001 > <PUBCHEM_MMFF94_ENERGY> 31.8815 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 16272207500665017905 10498660 4 18202839963777445401 11132069 177 16153713124292464007 11543360 7 16773515580885084748 122479 349 18116155639553462760 12251169 10 13840267013209640190 12491281 212 18342745151768314746 12633257 1 15936406770996542877 12892183 10 14056989538305489132 13581323 91 13912326763616627655 13705890 14 13182737035397241298 14115302 16 17203320070598447463 14123255 52 18341891904965021605 14123260 362 18339090379196556268 14252887 29 7925637700240288588 15342168 16 18114470049341521845 15775835 57 18409449206326174436 16945 1 18270975526502736650 170605 34 18408324358818278947 1741750 31 18269551809637672722 1813 80 17695630654290988846 18186145 218 18130510815973457440 192875 21 18271241625834021248 19765921 60 18409720777361508339 19786989 88 18335975368677243055 19862831 5 17418379107588943596 200 152 14189308057890319036 20281475 54 10159691408884555847 20374829 77 12463579443400674685 204376 136 17822013129028156811 20645476 183 17918268745374874359 20871999 31 16916493887270816773 21119208 17 17346602975579689932 21499 59 18412265055578521919 21524375 3 18409449193604861234 21618674 25 17385724669317576433 21639500 275 18411410705031625452 22079108 93 18334581278348692769 22094290 60 15554452890132601169 2255824 54 18126567816974146191 22854114 59 17530686502573742677 22926399 37 18412827984537375473 231179 274 18260267425762058316 23382010 3 17632008766583996426 23402539 116 17989483048280267460 23402655 69 18202568362561205148 23403322 49 12823029585693233916 23557571 272 16878524353571206691 23559900 14 14996844273862644403 23598291 2 17272026262947833831 25 1 18409168818171205884 3082319 5 17704075105206877028 4028521 119 18201441406066183353 449060 62 18259704479982323901 474 4 18333735731831125293 57096353 35 17846205657968091277 633830 44 18259985950648321062 76465 3 12103578437488415596 81228 2 17245560232362797778 81539 233 18260831470858384359 90316 7 13262669314570706583 9981440 41 17768230660038002600 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 8.12 1.9 1.35 1.9 0.27 0.13 -5.58 -1.75 -1.32 0.18 0.08 0.13 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 633.341 > <PUBCHEM_SHAPE_VOLUME> 187.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010375 (Terpinyl isobutyrate)