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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM025492: psi-Taraxasterol
5270605 -OEChem-10012102273D 81 85 0 1 0 0 0 0 0999 V2000 6.1046 0.6355 -1.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 -0.8938 -0.6168 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8487 -1.0036 0.1456 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2617 0.4856 -0.2284 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8119 0.6649 -0.5517 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7554 0.2416 -0.2385 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6258 -0.6070 -0.0536 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2056 0.1494 0.3803 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5520 -2.0617 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 1.6573 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 1.5683 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 -2.3125 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 -1.1618 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7210 -1.6469 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9319 -0.3160 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0511 -2.3886 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 1.9590 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 -1.0122 -2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 -1.0594 1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1152 1.4201 0.1704 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0625 0.8869 -2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6679 0.9156 0.2121 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8212 2.1851 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 -1.2880 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 -1.1785 -1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8880 -1.5373 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 -0.1038 2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 1.1395 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1297 -0.0798 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 2.4530 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5360 2.2893 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 0.5276 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 0.2241 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -1.1141 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 0.0562 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -2.5154 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 -2.8812 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 1.7050 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 2.6164 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 1.7306 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 2.4044 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 -3.1929 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 -2.4358 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 -1.2690 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 -2.5501 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5136 -3.3031 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -2.5156 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 1.9780 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8718 2.8471 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -0.9303 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -1.9939 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 -0.2595 -2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 -1.1991 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -1.8990 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 -0.1515 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8528 1.8690 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 1.3545 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 -0.0474 -2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 1.5490 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 1.1068 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 2.8267 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 2.7639 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 -1.4464 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8099 -2.1661 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 -1.1985 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7097 -2.0709 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 -0.3092 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8495 -1.3201 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4754 -2.4219 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 -1.8106 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -1.0324 2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 0.2236 2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 0.6419 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2054 -0.2325 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 2.6442 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 3.4209 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3183 2.1187 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 1.3922 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1974 2.7970 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5626 3.0141 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5648 1.9574 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 78 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 23 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 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 28 1 0 0 0 0 20 30 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 29 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5270605 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 14 3 9 16 15 8 11 5 6 10 7 2 13 12 1 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 20 0.14 22 0.28 24 0.14 28 -0.28 29 -0.29 31 0.14 74 0.15 78 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 3 15 26 27 hydrophobe 6 2 3 4 6 10 11 rings 6 2 4 5 7 9 14 rings 6 3 6 8 12 13 16 rings 6 5 7 15 17 22 23 rings 6 8 13 20 24 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 00506C4D00000004 > <PUBCHEM_MMFF94_ENERGY> 156.7449 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.65 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18187653492395427185 10674148 151 18408890655774732548 10675989 125 17040348022664598101 10906281 52 18187379730652498086 11135609 149 14619411610730205484 11578080 2 17344610768332722800 11991303 11 16630241514814325614 12107183 9 18121496847929431818 12166972 35 18186803616429421804 12236239 1 18187083953286771483 12422481 6 18336261262742388252 12596602 18 18040152937501976857 12633257 1 18186516596876258970 12788726 201 17703796864520220385 12969540 114 16272206396805623239 13140716 1 18335420192577411746 13224815 77 18202009844982040502 13533116 47 18113894949505829826 13782708 43 17203042018784843375 13911987 19 16056879181993608008 14341114 176 18259984881713180082 14341114 328 18260545623852808522 14394314 77 18411705357696962193 14790565 3 18410576192780478577 14840074 17 17603304851620675358 15064986 96 17631165283323334718 15131766 46 16300942262610935221 15142383 8 16805594837600097053 15183329 4 18334852835707891887 15196674 1 18409730681207809443 15238133 3 18260275156766403996 15788980 27 18201718470163858303 15840311 113 18114184095198945101 17349148 13 18333449867323647172 17980427 23 18408887364743386965 1813 80 16660363666971445102 18608769 82 18340209696089542171 20511986 3 18336253587989374985 20567600 75 15357969045246432939 20715895 44 18340205185577237625 21033648 144 17823694355311018956 21033648 29 17631718465955862634 21236236 1 18412824703271746309 21267235 1 18335709350865941266 21421861 104 17822843179035325418 21859007 373 17460585927886276365 23402539 116 18341608226870340503 23522609 53 17823441360479206692 23559900 14 18199477571215132238 23569943 247 17024573517849433650 24771293 8 18267574892548813712 2838139 119 18413384333157672533 3004659 81 18187086152668813948 335352 9 18409448063827801262 34797466 226 17561092443998581525 34934 24 18410854343932602071 350125 39 18407759222969194620 3680242 22 18333454213825354320 394071 54 16008756852997841044 404807 14 17120307831807932998 4073 2 17968100892925857082 4093350 32 16988288556258972447 4144715 1 18334587836363697683 5104073 3 18259982707979388770 513202 73 16588853560867262366 57724786 102 17240773933708595372 59755656 215 18342748381926749654 6086070 43 17703780448875483833 653340 110 18122905330604077113 7226269 152 18343866606743001289 9981440 41 18409455782639159851 > <PUBCHEM_SHAPE_MULTIPOLES> 632.1 15.18 2.58 1.46 1.56 0.25 0.18 4.54 -2.51 1.37 -0.17 -0.99 -0.14 -0.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 1329.468 > <PUBCHEM_SHAPE_VOLUME> 353.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025492: psi-Taraxasterol
