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Showing structure for FDB012869 (Heptyl butanoate)
62592 -OEChem-09042106133D 35 34 0 0 0 0 0 0 0999 V2000 -1.6357 0.2918 -0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 -1.5973 0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 0.4964 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 -0.4217 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -0.2621 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 0.3860 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8309 0.6552 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 -0.5176 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 -0.1456 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9648 0.6177 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3291 -0.0674 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -0.3809 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4619 0.9456 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 1.1329 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 1.1663 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 -1.0640 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -1.0796 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 -0.9306 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -0.9007 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 1.0346 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 1.0581 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7698 1.3185 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8465 1.2908 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 -1.1598 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -1.1472 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2275 -0.8009 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9845 0.5280 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1492 -0.7649 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 1.2393 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 1.2527 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4244 -0.7376 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4207 -0.6917 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4290 0.4333 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4178 1.5599 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 1.6096 -0.8673 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 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 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 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62592 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 59 464 2 69 33 158 292 65 556 4 300 56 185 400 12 678 44 224 682 342 594 528 548 79 72 108 85 31 618 691 8 169 519 47 41 563 681 110 52 624 705 103 219 34 9 26 105 5 651 381 84 99 125 643 365 225 588 432 18 279 440 194 507 22 15 221 616 428 121 146 36 205 101 301 466 162 97 283 280 100 493 245 191 82 565 331 53 210 159 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 10 0.06 12 0.66 2 -0.57 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 13 hydrophobe 1 2 acceptor 1 9 hydrophobe 5 3 4 5 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000F48000000001 > <PUBCHEM_MMFF94_ENERGY> -0.1034 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10968037 39 18343582945437733741 11315181 36 17561367309115329075 12091667 2 18342176674687790603 12714333 28 17775566437771397448 12815109 37 18413108359537981296 13533116 47 17631732660770579990 14123256 10 11383832666694542308 1420 363 8070027778801768848 14251718 22 9943808884966126580 14251764 18 18260827102871395691 14251764 46 18410855460128168293 14729087 3 18341327821151011129 15048467 5 18408603656072497141 15242439 84 17989204867152926826 15501527 16 18408603652246911341 15716309 27 12035448345976231936 17834072 8 18131350812802798240 17834076 25 18342457040882482884 187816 3 15482672381303772127 20281389 69 18260264140397283588 20621476 66 18409733941541992525 20621476 8 18335984177602062292 20645477 56 18408601457602908757 20645477 70 16988290759382153278 20767249 213 18411981364720465773 21130983 4 17676492756897798628 220451 1 16805320011828989498 23035841 295 18113897161202782514 23218964 4 18412544310252241312 23402539 116 18272365399547214894 23521765 1 18341895190446003076 28498 318 18271808978709175894 300161 21 18409442592197942194 33684 2 18342174458379138373 3545911 37 18410855455833194499 42788 4 18411136944190711688 4463277 17 18334575750261955060 57583515 80 16702586025752967451 59755656 520 17240198854598906923 8209 1 18343301465849596629 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 18.59 0.98 0.6 8.33 0.15 0 -3.39 0.22 -0.69 0 0.04 -0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 462.954 > <PUBCHEM_SHAPE_VOLUME> 164.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012869 (Heptyl butanoate)