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 CHEM026430: trans-24-Methyl-23-dehydrolophenol
162910287 -OEChem-03242318533D 78 81 0 1 0 0 0 0 0999 V2000 7.4867 -1.6190 -0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 0.7527 0.6528 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0830 1.0753 -0.6335 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3895 -0.4791 0.4701 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8489 -0.4234 0.1065 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3149 0.9785 0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4078 0.9329 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 0.1900 -0.7006 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5663 -0.7047 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -0.9201 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 2.3800 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 2.2457 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 -1.9601 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 0.0133 -0.5855 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7748 1.6682 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 1.0830 1.2022 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5304 1.6997 1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 1.8681 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 0.2448 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 -2.1270 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0951 -1.4729 -0.4122 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4635 0.6023 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8030 1.2971 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 -0.1789 2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2197 0.1802 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 -0.6421 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6172 -1.7454 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2201 -0.4742 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1819 -1.3648 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 -3.1002 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 0.3212 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -1.1297 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5421 0.1392 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -0.3253 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -1.3855 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -1.0253 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -0.4267 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 -1.9913 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 2.5175 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 3.2569 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 2.1500 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 3.1483 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -2.5199 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -2.4350 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 0.5651 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 2.0465 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 2.2895 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 1.9450 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 2.7255 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 1.7569 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 1.3677 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 2.8147 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1789 1.2204 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 0.4146 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -0.3462 2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6867 -1.7201 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 -3.1959 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8852 -2.0131 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5393 0.4058 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3450 1.6887 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 0.1702 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 2.2272 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5216 1.4648 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3158 -1.0992 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3454 -0.2491 2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -0.1426 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6794 -2.5709 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5771 0.0608 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7105 -1.8465 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9864 0.2723 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 -0.1988 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7302 -1.4201 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6057 -2.0725 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5376 -0.3667 -2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 -1.3994 -2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 -3.0617 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3766 -3.4056 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 -3.8774 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 18 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 20 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 2 3 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 162910287 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 22 11 89 55 93 58 25 32 69 35 62 12 6 49 73 36 39 88 21 24 53 41 37 1 75 59 66 27 91 76 82 4 13 23 70 19 78 86 57 63 47 45 17 31 67 80 42 60 40 65 90 54 72 74 3 18 38 43 48 29 83 61 52 34 20 87 15 50 68 26 5 84 79 46 92 85 33 77 71 30 28 8 64 2 10 81 16 44 14 51 56 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 15 0.14 18 -0.29 21 0.28 23 0.14 25 -0.29 26 -0.28 27 0.14 28 0.14 3 0.14 5 0.14 52 0.15 67 0.4 68 0.15 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 28 hydrophobe 3 27 29 30 hydrophobe 5 2 3 6 11 12 rings 6 2 3 5 7 9 10 rings 6 4 5 7 8 15 18 rings 6 4 8 13 14 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 09B5D04F00000009 > <PUBCHEM_MMFF94_ENERGY> 94.0805 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.762 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 13830130585633154947 11135609 12 15123508129583478550 11135926 11 17313108510229530043 11475781 23 14490462080381647655 11497681 19 18411140204155656110 11578080 2 17773304841917987144 11963148 33 18340198601240425366 12011746 2 17168152221691765312 12035758 1 14333408973657929637 12166972 35 18341896294284805808 12236239 1 18341898471753836808 12516196 113 18408605842501235080 12645989 146 18334862671626488294 12838862 33 17822573911131071372 13690498 29 18187639181701768061 13782708 43 17917989464556986062 13862211 1 18260270711770735744 13914758 101 12973882602815130056 14068700 675 18413108342464146640 14767858 380 18113058250651871575 14856354 85 17775573031406260781 14931854 50 16877947084123162322 14955137 171 15985101933736027945 15082195 135 17313678139042070372 15131766 46 14348077649212074686 15183329 4 18260542347167678143 15188451 53 17775559854172010917 15198563 99 16950840306919183853 15238133 3 11025800911866650366 15320294 125 17988641922338830407 15604295 49 12396882038017569646 16728433 281 14201669798038529918 17913733 40 12751246908765439173 18222031 100 18333445443502356672 18681886 176 18408039598497555376 200 152 18409453552896745321 20028762 73 18412543193551000518 2026 5 18193559961655423626 21150785 3 18335143098409301142 21267235 1 18186812348044797249 21315759 40 18271812281127589266 21424621 283 8214145157448050557 21637258 2 18060133250122871621 21774942 28 11530474519849076222 21781051 124 16630536150214402460 221357 26 18040439858988094940 2215653 11 17603309245472419944 23081809 10 18335147453385080040 23522609 53 18122093985913069964 23559900 14 17604441798363283964 23569914 152 16667920447428773207 23569943 247 17625556584120803974 24771293 8 18261951946628493492 3004659 81 17530967981481670712 3009799 131 16587744239613427109 3178227 256 14045744816135369382 3882209 13 16087235384035676387 392239 28 12967130519262854629 397830 11 16558169614319747387 4015057 19 18041005085195354353 4058900 60 12179838373384097161 406291 66 17487321876488278047 4340502 62 16128659626245174140 4353968 344 17968931965082422206 439807 62 18339360881639841775 44880568 143 15863790591155918335 484989 97 17532108226753317019 504579 68 16950282880198790938 5104073 3 12247380290446182884 54039377 194 18337114557967526683 5969126 39 18114460076691386573 59755656 215 17167866344125487898 6009941 240 15339130014002816459 6086070 43 18341608174983495865 6201320 215 12757412982505864646 636775 72 8141788483363362358 7495541 125 17775562052620591641 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 19.41 2.5 1.8 6.22 0.54 -0.08 12.9 -6.32 0.89 -0.6 1.32 0.05 -2.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1269.827 > <PUBCHEM_SHAPE_VOLUME> 347.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM026430: trans-24-Methyl-23-dehydrolophenol
