Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM027038: 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene
13819150 -OEChem-09042104503D 50 51 0 1 0 0 0 0 0999 V2000 1.3591 -2.8281 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 -1.0888 0.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 1.0439 0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 -2.3723 -1.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 2.0559 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -1.8025 0.9613 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7692 -1.6618 2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -2.1988 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 -1.0385 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 0.3561 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 -1.7249 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 1.0644 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9183 -1.0164 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 0.3781 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 -1.3193 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -0.0458 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 -0.3002 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9746 1.1353 -1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 1.9075 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 2.6210 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1989 -1.1389 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3736 1.0306 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 3.4045 2.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 3.5390 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -1.7673 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.9996 2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -2.5263 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -3.0302 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -2.8113 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 2.1515 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 -1.5628 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9714 0.5022 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 0.5642 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7806 -0.8491 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 0.5435 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 2.0519 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 1.4031 -2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 1.8552 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7494 -2.1353 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2783 -1.2761 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0347 -0.6531 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2604 1.6163 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 1.6316 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4431 0.8647 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 4.1224 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 3.9559 2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4386 2.7380 2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 2.9794 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 4.0264 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 4.3216 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 15 2 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13819150 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 95 105 91 159 145 126 19 89 175 164 150 53 62 74 119 86 120 50 2 30 63 157 152 102 140 137 61 7 55 182 46 82 149 154 184 47 79 130 136 51 129 162 71 153 37 87 127 168 179 78 41 146 68 141 76 172 48 65 151 180 92 80 93 123 15 108 121 143 32 54 158 67 12 148 81 56 176 13 104 58 73 34 138 24 72 156 33 178 109 112 183 124 40 10 181 100 103 94 52 101 110 163 97 132 84 170 18 57 38 85 6 43 60 9 45 28 44 118 142 88 114 128 49 75 98 36 169 31 96 125 29 99 106 42 3 107 115 117 133 116 25 167 17 11 26 171 21 165 122 77 23 83 177 111 16 70 5 35 174 166 4 27 90 113 161 64 155 14 160 59 22 69 144 135 147 134 131 8 39 173 66 139 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.3 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 0.66 16 0.06 18 0.14 19 0.66 2 -0.43 20 0.06 25 0.1 26 0.1 29 0.15 3 -0.23 30 0.15 31 0.15 4 -0.57 5 -0.57 6 0.09 7 -0.05 8 0.38 9 -0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 4 acceptor 1 5 acceptor 3 17 21 22 hydrophobe 3 20 23 24 hydrophobe 6 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 00D2DD0E00000001 > <PUBCHEM_MMFF94_ENERGY> 49.1626 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17968652856696164075 104564 63 18269835311828481993 10759866 29 18115021875498243325 10906281 52 18124038098748941968 11578080 2 17203607048129774538 12035759 4 18263926548850980920 12293681 160 18410581720925985544 12553582 1 18272077310595233309 12788726 201 18271249326483522560 12954195 1 18057338192838761844 13009979 54 17834097663687117058 14117953 113 16607716546267888973 14251757 5 18342463629626254445 14289585 56 17317060039034781612 14341114 328 13262682551369885695 14931854 50 18409732858872507829 15210252 30 18186800317915728820 15238133 3 18189319217719233267 16752209 62 18127117590130816325 17909252 39 18131356272054644558 19319366 153 18187078455840110467 20465049 17 18337112384122951855 20600515 1 17973422572164911232 21285901 2 17560250123807945847 221357 26 18341047510574258839 23557571 272 17987222353673870850 23558518 356 18191046550860814014 25147074 1 18191032214449987982 266924 1 18191023409292336178 2748010 2 16607451108635387290 394222 165 17240756272897883234 427121 178 12901545706647696341 484985 159 14903441804955026476 7164475 11 18270404863246812318 7226269 152 18263917899462359616 7832392 63 18200302363896856423 81228 2 18337689602073898680 > <PUBCHEM_SHAPE_MULTIPOLES> 464.56 8.82 3.78 1.8 6.41 2.44 -0.82 -1 6.2 0.87 -1.76 -0.88 0.01 -1.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 954.957 > <PUBCHEM_SHAPE_VOLUME> 267.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM027038: 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene
