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Showing structure for CHEM026267: 24-Methylcycloartenol
13920164 -OEChem-03242319263D 84 88 0 1 0 0 0 0 0999 V2000 -7.6667 -0.5630 0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 -0.5447 -0.0363 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4471 -0.4964 0.2810 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9564 -1.1043 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 0.7452 -0.5334 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1612 0.8642 0.3025 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2882 0.7717 -0.1786 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0800 -1.5690 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -0.6036 -0.5588 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0516 -1.4572 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 2.0148 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 1.9352 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 -1.6657 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6978 0.7176 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 -0.2832 -0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1360 1.7409 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5420 -1.6470 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 -0.3135 1.0231 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5581 1.1474 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 1.1844 1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 -1.0906 -2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 -1.2575 -1.1160 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4164 2.0704 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9893 0.2943 -1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 -0.8420 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 -2.6660 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.6914 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7386 -0.2199 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7235 -1.3567 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0947 1.0877 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1163 2.2289 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 1.5690 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 -0.5813 -1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 -2.1807 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 0.7304 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0824 1.2097 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 -2.5752 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.3524 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 -1.0614 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 -2.4430 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5156 2.8902 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 2.1702 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 2.9167 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 1.7352 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -1.6158 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 -2.6763 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 -0.2442 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 2.7667 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 1.7946 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7005 -2.1761 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9679 -2.3004 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2509 0.1162 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 1.1634 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 1.7616 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 2.2392 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 0.6052 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 1.0871 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -2.0481 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -1.2566 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -0.3767 -2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -1.2967 -2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1155 2.8192 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5042 1.9656 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1973 2.4723 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0677 0.2461 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5760 1.0099 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5797 -0.6903 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0011 -1.1780 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 -1.5815 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 0.1021 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -3.1747 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0632 -3.3033 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -2.6678 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 -1.6517 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 -0.0108 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4619 -2.1697 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 -1.7526 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7507 -1.0807 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3186 2.7851 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0745 1.9237 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2213 2.9169 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9015 1.9298 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5562 2.3972 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2008 0.8102 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 68 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 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 20 55 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 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 27 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 28 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 31 1 0 0 0 0 30 32 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 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13920164 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 10 11 6 13 9 4 8 3 1 7 12 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 0.09 18 0.28 2 -0.19 27 0.14 28 -0.28 29 0.14 3 -0.19 30 -0.28 31 0.14 32 0.14 33 0.1 34 0.1 4 -0.2 5 0.09 6 0.09 68 0.4 8 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 26 hydrophobe 1 29 hydrophobe 3 14 23 24 hydrophobe 3 30 31 32 hydrophobe 4 22 25 27 28 hydrophobe 5 7 9 15 16 19 rings 6 2 5 7 8 9 13 rings 6 3 6 10 14 17 18 rings 7 2 3 4 5 6 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 00D467A400000002 > <PUBCHEM_MMFF94_ENERGY> 127.2878 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.937 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18412544323506375866 10835480 77 18340765940475725901 10906281 52 18335153007268105462 11315181 36 18131068230399881961 11719270 70 18407763634111877062 12236239 1 16660652851292898551 12516196 113 18131635564623238928 12838862 33 18187354403794934237 13782708 43 11386665030170294825 13811026 1 18410573972271830510 13914758 101 15140956231906406558 14028597 1 17168137897812641152 14251764 18 18334576858558391068 14394314 77 18262237707982429369 14840074 17 16415478233703850524 14849402 71 17704070741462784384 14856354 85 14490197120192422443 15021287 119 16081095874577902751 15183329 4 17894921710721965487 15461852 350 17632289103853128023 1577012 14 14117524211718848855 15849732 13 18113052744804432846 18608769 82 18410012169581443491 19841028 212 16515954866805550530 21130935 74 18339930307470431403 21267235 1 18261408749872413371 21521721 280 17988927768874718602 21792934 111 18333730212835125204 21859007 373 17531512192514178317 23559900 14 18333733507718346485 23576562 1 12318869484180215674 24771293 8 18410856560041223220 3004659 81 17822306673300852198 3383291 50 17676494985543182347 34797466 226 17561087990871603540 350125 39 18334581234866659469 4073 2 18260832626895872258 4093350 32 17131840837325798796 4169191 19 18202285813858586056 4339292 15 17023189383856539283 4340502 62 18334013878783233382 5104073 3 18267871579602783402 59682541 35 18412544344912699498 6086070 43 16805869793491672951 > <PUBCHEM_SHAPE_MULTIPOLES> 652.68 21.2 2.33 1.32 17.07 0.21 -0.23 3.84 7.49 0.85 0.07 -0.13 -0.23 1.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1371.333 > <PUBCHEM_SHAPE_VOLUME> 370.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026267: 24-Methylcycloartenol
