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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 FDB014676 (Protopanaxadiol)
9920281 -OEChem-12282200043D 85 88 0 1 0 0 0 0 0999 V2000 1.1286 2.6965 -0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6788 0.8521 -0.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 2.0459 0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -0.9172 0.2939 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2144 -0.9808 -0.4579 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9193 0.4315 -0.1372 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4382 0.5890 0.3171 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0568 0.2669 -0.0726 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2069 -0.6957 -0.1842 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0993 -2.1167 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 1.6720 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 -0.0450 -0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3774 1.5574 -0.5251 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1989 -2.0914 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 -1.9894 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7791 -0.6470 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -1.5857 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 1.8220 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -0.9945 1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -1.1171 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 0.8377 1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 0.6509 -0.7841 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5904 0.6305 0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5767 1.9165 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 -1.8569 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3127 -0.7432 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 0.2761 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 0.2338 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 0.9651 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4471 0.6260 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 -0.3624 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5851 -0.6502 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0462 -1.2771 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 0.3855 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 0.3186 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0211 -0.7284 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -3.0494 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 -2.2364 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 2.5746 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 1.8675 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.2646 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 1.5933 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -3.0665 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -2.2237 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0824 -2.8694 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 -2.0549 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 -1.9819 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8126 -1.9892 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 1.7914 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6351 2.7526 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -0.1227 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 -1.0892 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 -1.8845 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 -2.1086 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 -0.3766 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -1.0082 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 1.3427 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4023 1.4880 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 -0.0800 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1129 0.5521 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 2.1635 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9197 2.7675 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4766 -1.7587 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2046 -2.8040 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9784 -1.9355 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4000 -0.8869 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1209 0.1573 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8786 -1.5941 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 3.4868 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -0.8069 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 0.5680 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 0.7045 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 0.6268 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 -0.8385 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9380 1.6328 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 2.3086 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 0.7174 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 2.0540 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6798 1.2560 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5612 -1.6588 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7413 0.0557 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4440 -0.5736 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 -1.2316 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7371 -1.0494 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2087 -2.3184 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 69 1 0 0 0 0 2 22 1 0 0 0 0 2 75 1 0 0 0 0 3 23 1 0 0 0 0 3 76 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 24 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 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 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 24 1 0 0 0 0 22 60 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 29 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 30 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 31 2 0 0 0 0 30 79 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9920281 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 2 5 4 6 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 13 0.28 2 -0.68 22 0.28 23 0.28 29 0.14 3 -0.68 30 -0.29 31 -0.28 32 0.14 33 0.14 69 0.4 75 0.4 76 0.4 79 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 16 25 26 hydrophobe 3 31 32 33 hydrophobe 5 5 8 12 14 17 rings 6 4 5 6 8 11 13 rings 6 4 6 7 9 10 15 rings 6 7 9 16 18 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 00975F1900000001 > <PUBCHEM_MMFF94_ENERGY> 156.2808 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.048 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18050004394626242836 10076449 9 18272656753450093328 10299344 5 17822009805451340042 10670039 82 17560803190952201496 10674148 151 18114177554522818736 11135926 11 16272211881674137215 11315181 36 18131073752841530049 11524674 6 17275384322426515590 11578080 2 16879889877918927143 11719270 70 18201719536276292094 12011746 2 18412826897688928072 12104220 1 17917717881227692185 12166972 35 18272370918448984225 12236239 1 17530682121353607987 13811026 1 18410576188511911206 13914758 101 18335137588145706034 14117953 113 18410573981162770948 14251764 18 18260264144971650442 14856354 85 17458347471924211790 15131766 46 17026578172950757828 15183329 4 18410577280399026994 15301273 46 16805322185151077506 15461852 350 18343584070318589950 15849732 13 18411136952986570004 16087824 20 18335981957669375829 17349148 13 18341612646592219441 18681886 176 18272081742553154969 19611394 137 17969235597320348019 20721686 56 18337397045833741778 21033648 29 17845640568962766184 21150785 3 12535624973508392982 21267235 1 18336269028043259360 21792934 111 18342166779521510656 21792961 116 18060143111858335114 23559900 14 18268986660645763081 23569917 315 18341338876587391470 2838139 119 18342172293214851293 3004659 81 18186516631468593096 335352 9 18410009944687923660 4017518 198 17847065485042292502 4073 2 17895480336250332314 4325135 7 18342737434228944791 44802255 64 15864056694846148123 5104073 3 18335988554521981547 59755656 215 18411982450988365927 59755656 520 17676201403206585706 6081469 158 17967245386863881286 6086070 43 17774993618278724458 6138700 20 18409167714422860424 6669772 16 17274830125389779078 > <PUBCHEM_SHAPE_MULTIPOLES> 661.52 22.48 2.19 1.26 34.16 0.19 0.32 -1.26 -1.53 -1.44 -0.16 -0.31 -0.23 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1373.81 > <PUBCHEM_SHAPE_VOLUME> 377.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014676 (Protopanaxadiol)
