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Showing structure for CDB000318 (aplha-selinene)
10856614 -OEChem-12282219533D 39 40 0 1 0 0 0 0 0999 V2000 0.9766 -1.0356 0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6758 0.4322 -0.4144 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1048 -1.9638 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 0.8644 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 -0.0783 -0.5081 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3633 -1.4243 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 -1.5516 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 1.3889 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9931 -1.2104 1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 -0.4989 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 0.9391 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 0.3174 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 2.8581 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4287 0.2565 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 0.7064 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 0.4450 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 -3.0011 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 -1.9587 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 0.9176 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 1.8786 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 0.0172 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 -1.3799 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -2.4621 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2378 -2.1903 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6807 -1.7732 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 -2.2415 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -0.5549 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 -0.9979 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3313 -0.5700 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 -0.8447 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 1.6401 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 3.0621 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 3.2104 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 3.4555 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 -0.7613 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 0.9129 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 0.5837 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0909 1.0007 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 0.7435 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 13 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 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10856614 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 10 0.14 11 -0.29 12 -0.28 13 0.14 14 0.14 15 -0.3 2 0.14 31 0.15 38 0.15 39 0.15 5 0.14 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 1 2 3 4 5 7 rings 6 1 2 6 8 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 00A5A8A600000001 > <PUBCHEM_MMFF94_ENERGY> 33.0197 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.164 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18341050718186880423 10366900 7 17603305947179980401 10608611 8 18336542810981703141 10967382 1 18411981338776452438 10980938 120 18409165502192715782 11132069 177 18410847785448956272 11471102 20 18411132519878563900 12423570 1 11813689018633902298 12491281 212 18270973452054358858 12654215 9 18261385598959496948 12932764 1 17967527956978351663 13140716 1 18267021837434489128 13221675 6 18409729547341828511 13380535 21 18265908019075432174 13380535 76 18413386557412726647 13705890 14 12463569586339785054 13897977 150 18339640156553657589 13922767 16 18409725145010964645 14144814 61 18342740702129487513 14251717 144 18413101745488727869 14289901 80 16660656149985913873 14648413 74 18339361988849386286 14897335 6 18342731965986581567 14993402 34 18341894056543066614 15309172 13 18413111636962213399 15775835 57 18334295404782281740 16945 1 18411422808386648126 17844478 74 17894636937305388429 18175812 5 17822013112064396733 18186145 218 18272942630135136845 18219364 16 18335423465353053697 20233049 118 18188489060475104468 20279233 1 17530966865401765633 20510252 161 17117762986279936080 20511035 2 18046073915218475398 20606313 2 18411696565238621164 20645477 70 18337665326644175343 21501502 16 18195245744232707254 21524375 3 18193554690774554573 21639500 275 18341319068144630245 21730867 7 18334858316144333261 22094290 62 18412263977715836300 231179 274 18186792565583557533 2334 1 17978791538492026652 23402539 116 18200864068367589318 23402655 69 18271517620527414133 23419403 2 15447865193205744071 23557571 272 17129284627083279906 23558518 356 17756419722826848536 23559900 14 18058457672466465484 25 1 18334859437246686254 2748010 2 18266463302533251230 3060560 45 18342167834964802471 528886 8 18343015597263922862 53812653 166 18186517704772079978 63268167 104 18410578400451821024 69090 78 18342451564841554167 7364860 26 18271804652980808764 74978 22 18341048613774146791 77492 1 17632859702937704501 7832392 63 18341890826870013342 81228 2 15952128352733590410 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 5.94 2.19 1.05 3.67 0.72 -0.38 1.24 0.09 -1.31 0.11 0.53 -0.19 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 630.076 > <PUBCHEM_SHAPE_VOLUME> 178 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000318 (aplha-selinene)