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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 FDB014438 (24-Methylenecycloartan-3-ol)
94204 -OEChem-10012103163D 84 88 0 1 0 0 0 0 0999 V2000 -7.6810 -1.1949 0.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 -0.4461 -0.1794 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4900 -0.6267 0.1187 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9652 -0.7861 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 0.9896 -0.2683 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3206 0.5997 0.5278 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1126 1.0437 0.0984 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0320 -1.5726 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 -0.0983 -0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9939 -1.8904 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 2.0102 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 1.9263 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -1.4396 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8422 0.4095 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 0.3091 -0.4449 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8607 2.2900 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 -2.1271 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3292 -0.9198 0.8457 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3293 1.8489 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 1.0177 1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 -0.1679 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -0.3396 -1.3508 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6739 1.5686 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1152 0.4060 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 0.1344 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 -1.8648 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 -0.2032 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 0.2474 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7984 -0.7848 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9289 1.4985 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0112 -1.6359 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1404 -0.2018 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -0.0317 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 -1.7804 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 1.2910 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 0.6309 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 -2.5290 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 -1.6894 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 -1.7951 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 -2.7783 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 3.0226 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 1.8457 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 2.7706 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 2.0438 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0253 -1.6208 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 -2.2750 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 0.0592 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 3.1535 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 2.6107 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 -2.3675 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -3.0114 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3066 -0.8155 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 2.1944 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 2.3020 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 1.9558 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 0.2117 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 0.9134 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -0.9687 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 -0.3732 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 0.7638 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -0.0731 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7479 1.4305 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5089 1.6536 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4175 2.5304 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7783 1.3346 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 -0.4247 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1874 0.3185 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 -0.5975 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 1.2154 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -0.3286 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.2932 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -2.1967 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 -2.3268 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -1.2778 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 0.2828 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4630 -1.4489 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9263 1.8588 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.1965 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 -2.1250 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7516 -2.4217 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3684 -1.0284 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6286 0.3799 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8274 -1.0065 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0081 0.4454 -0.9077 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 31 1 0 0 0 0 29 32 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 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> 94204 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 7 11 5 9 8 3 6 1 10 4 > <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 -0.3 33 0.1 34 0.1 4 -0.2 5 0.09 6 0.09 68 0.4 77 0.15 78 0.15 8 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 26 hydrophobe 1 30 hydrophobe 3 14 23 24 hydrophobe 3 29 31 32 hydrophobe 5 22 25 27 28 29 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> 00016FFC00000002 > <PUBCHEM_MMFF94_ENERGY> 125.5703 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.953 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18202564008176172672 10299344 5 18040155111398954306 106641 1 15482669100296619005 10670039 82 11963379743900545910 11135926 11 18187923946359617767 11315181 36 18260269654728882337 11456790 92 18340784710468890289 11719270 70 18413110563563469558 11991303 11 12252193999291720096 12236239 1 17458349658278375549 12516196 113 17489873734409288960 13383668 251 16486389097412141467 13540713 4 17558281929839486132 13782708 43 17603873363456687283 13811026 1 18341896298510681430 13914758 101 16805318869024699708 14251764 18 18041001760826753046 14394314 77 18335422309722709897 14856354 85 15430038781858527011 15021287 119 16950289516012778445 15183329 4 18334023791087406085 15198563 99 13840534134818164246 15301273 46 18131074818900598926 15849732 13 18259982682758158630 18608769 82 18343020025517668907 21130935 74 18059585641761476935 21150785 3 9943804491509994890 21792934 111 18343581815829952752 22224240 67 16271923818465462006 23522609 53 17751672954973667773 23559900 14 18411139152131150873 23569917 315 18113907043881431050 23569943 247 16226594204915421848 23576562 1 10303227154464761618 3004659 81 18188221969760645252 335352 9 18408323302461857909 3383291 50 18335708268713986003 34797466 226 16702028582417423620 350125 39 18411706499677721037 4093350 32 15913336754167159182 4340502 62 18411420601164049606 4616759 239 18060706083070653923 5104073 3 18057895653739751594 5758199 1 14764349340481700422 59682541 35 18131629011241578410 6086070 43 17604692478898651997 > <PUBCHEM_SHAPE_MULTIPOLES> 652.68 22.61 2.12 1.38 26.96 0.17 -0.25 -4.79 7.63 -1.18 0.33 0.76 -0.16 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1369.935 > <PUBCHEM_SHAPE_VOLUME> 370.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014438 (24-Methylenecycloartan-3-ol)