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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB093557 (A-Homo-3a-oxa-5beta-olean-12-en-3-one-28-oic acid)
102237588 -OEChem-12132215153D 80 84 0 1 0 0 0 0 0999 V2000 -5.5320 0.4439 -1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 -2.7002 0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 -1.2195 1.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0386 2.6202 -1.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 -1.0771 0.0613 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6889 -0.6420 -0.7096 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3572 0.2364 0.6215 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8994 0.1899 1.0584 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7101 -0.8525 0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5436 0.3230 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 -1.8466 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 0.5633 -0.3189 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7503 -0.7611 -0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5273 -1.9098 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 0.8827 1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 -1.1352 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 -1.6379 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 -2.0632 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 0.9602 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 1.6421 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 0.1201 -2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 1.5323 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2454 -0.6058 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 -0.4883 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 -0.1800 2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 1.8052 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9788 0.4766 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 2.1046 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 -1.5565 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0865 -0.3731 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 -1.8665 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 2.6718 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0688 2.5900 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2432 1.7529 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 0.9368 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6664 -1.7974 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8954 -2.8310 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -2.0902 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 1.0665 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -2.5695 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -2.4983 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 0.3392 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 1.9043 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -0.2248 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 -1.7968 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 -2.6005 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -1.1526 -2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 -2.2740 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -3.0423 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 -1.7005 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 1.6244 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 2.3484 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3253 1.7872 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -0.4646 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 0.3649 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 1.0731 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 2.4948 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 1.1547 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 -0.0686 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -1.4153 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 -1.1556 2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 -0.2147 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 0.5617 3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2382 -0.0200 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 0.6703 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 1.8038 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 3.2032 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9474 -1.1816 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1548 -0.3275 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8879 0.5784 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5707 -1.9953 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6429 -2.7764 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9715 -1.7750 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 3.6256 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 2.1835 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 2.9007 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5884 3.5458 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0808 2.8047 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1637 2.0246 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 -3.2292 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 34 1 0 0 0 0 2 29 1 0 0 0 0 2 80 1 0 0 0 0 3 29 2 0 0 0 0 4 34 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 19 2 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 28 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 34 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102237588 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 -0.28 12 0.14 13 0.06 15 0.14 19 -0.29 2 -0.65 23 0.28 28 0.06 29 0.66 3 -0.57 34 0.66 4 -0.57 51 0.15 6 0.14 80 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 29 anion 3 23 30 31 hydrophobe 3 26 32 33 hydrophobe 6 12 13 22 24 26 27 rings 6 5 6 7 10 15 19 rings 6 5 7 8 9 11 16 rings 6 6 10 12 13 14 17 rings 7 1 8 9 20 23 28 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0618059400000001 > <PUBCHEM_MMFF94_ENERGY> 160.5274 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.94 > <PUBCHEM_SHAPE_FINGERPRINT> 10554248 39 18059571335119191911 10670039 82 16988297408302919264 10906281 52 17345775060857362431 11007060 377 18336547217860969651 12166972 35 18341900700826032677 12236239 1 18201723976327827470 12403259 415 18410016524551459917 12422481 6 12396290474194579184 12596602 18 18261108578032761795 12788726 201 17846785078852197578 13224815 77 17775570823217940898 13533116 47 18334294241337320186 13583140 156 18187657919704635459 13782708 43 18261680276687313459 13911987 19 17632576059192556669 14955137 171 9151164364244752363 15131766 46 17682682075877287436 15183329 4 17918276450509188689 15289351 153 17632576068658555384 15788980 27 18260833657249945643 17349148 13 16988847163567797731 18608769 82 18198624526586271535 18681886 176 17846500336175552698 20511986 3 18271796956657630358 21033648 144 18130224977231067144 21033648 29 18113621196226202280 21814621 53 17822294526932651633 22393880 68 18411694349568285159 23522609 53 17773063992631429673 23559900 14 17417243363669910632 23569914 2 17538231368244043693 2838139 119 17918277536714389136 3004659 81 18343304743474106894 34797466 226 18060709389556855919 350125 39 17917435362663111857 4340502 62 18114462357545659426 5104073 3 18040713636786961867 5283173 99 18337107869843577733 6669772 16 17058069254784148344 > <PUBCHEM_SHAPE_MULTIPOLES> 676.23 15.62 2.68 1.75 1.99 0.5 -0.34 5.91 2.06 -1.29 0.39 0.52 0.05 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 1439.401 > <PUBCHEM_SHAPE_VOLUME> 370.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093557 (A-Homo-3a-oxa-5beta-olean-12-en-3-one-28-oic acid)