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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB009194 (Citronellyl trans-2-methyl-2-butenoate)
6386037 -OEChem-09042104223D 43 42 0 1 0 0 0 0 0999 V2000 -1.0201 -0.7009 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 -1.5350 1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.6302 -0.6735 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0682 -1.4674 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 -1.6942 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -0.2805 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -2.8848 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3673 -1.8364 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 1.0465 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 2.0360 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 1.8877 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 3.3429 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -0.6747 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 0.5681 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 1.8063 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1541 0.4720 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9252 1.5444 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -0.7657 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -2.3830 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 -1.3803 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 -0.7780 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 -2.5294 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -0.4381 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 -0.2934 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 -3.7961 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -2.9445 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -2.8725 -2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 -2.7579 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -1.8675 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 1.2140 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 1.6679 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 1.1275 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 2.8288 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 3.3954 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 4.1795 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 3.4681 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 2.7210 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 1.9057 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 1.7606 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -0.4796 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 1.1688 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 2.4467 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8023 1.8200 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 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 7 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 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 17 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6386037 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 89 93 52 3 22 2 38 76 40 105 68 70 88 14 27 123 36 66 79 110 7 16 90 104 25 13 78 63 82 108 50 103 99 20 57 58 59 47 102 44 74 80 41 45 5 60 117 97 32 77 49 115 15 71 33 107 42 120 29 86 21 10 56 73 23 100 11 96 51 8 75 46 17 43 26 24 83 61 69 62 91 72 64 119 122 101 55 37 6 4 65 114 67 118 94 9 18 84 81 53 113 35 116 31 54 95 28 85 112 12 34 87 48 106 109 98 92 124 111 121 39 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.43 10 -0.28 11 0.14 12 0.14 13 0.71 14 -0.12 15 0.14 16 -0.29 17 0.14 2 -0.57 30 0.15 40 0.15 6 0.14 8 0.28 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 15 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 7 hydrophobe 3 10 11 12 hydrophobe 5 3 4 5 6 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0061717500000001 > <PUBCHEM_MMFF94_ENERGY> 22.4246 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.454 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18187086169537667709 10871710 139 16681204141024058404 11221954 11 18191032398489919184 11615756 56 18409451409755017576 12596602 18 13624111763506118397 12670546 177 18340474600644516775 13402501 40 18334573503899211516 14026960 21 18194694880169797618 14178000 15 17758671157611304378 14250199 8 18341615871817136181 14251745 187 18408324358966140896 14251764 38 18262792003407353213 14957384 54 17822840009122645928 17093844 170 18335412427229834292 18186145 218 18129678507188207114 20606313 2 18412546470810792766 20621476 13 18409725192330120621 20681677 76 18408892849227030835 21475661 188 18261104192702321420 21524375 3 18198069286025066402 21639500 275 18059864999223897370 22289505 5 18194115222698480820 23227448 37 18411417353994772143 23557571 272 18187939403836204891 23559900 14 18409727331138573804 238 59 18343581875658710588 3060560 45 18130784521586653038 351380 180 18408600340463207286 3524813 1 18187362073910043484 43658 37 18271798085717213913 474 4 18409163320502524637 495365 180 18201424904801689360 5262128 65 17985840224143697287 5312625 73 18409728470222766207 54672768 99 18334296495825982980 5939293 188 18408037408059030672 81228 2 16903551750490848674 8509985 295 17969207972233209066 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 8.09 3.53 1.3 7.88 0.91 -0.12 3.56 2.11 -2.56 0.46 -0.01 -0.27 1.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 638.755 > <PUBCHEM_SHAPE_VOLUME> 209.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009194 (Citronellyl trans-2-methyl-2-butenoate)