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Showing structure for #
89287 -OEChem-09042102023D 46 46 0 0 0 0 0 0 0999 V2000 2.8135 -0.0661 -0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 2.0585 0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 1.8271 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 -2.6597 0.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -0.8887 0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -0.3633 -0.2093 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0771 -0.8123 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 0.1523 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4435 -1.5410 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 0.7476 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 0.3559 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8826 0.8918 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 0.2694 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 0.5143 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 1.0144 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1688 -0.8476 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 1.4158 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2822 0.9425 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 -1.3209 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -0.4260 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6827 2.1407 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -3.4046 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 -1.1881 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 -1.6435 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 1.1327 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4430 -0.5777 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8971 0.2627 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 -1.8997 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4824 -1.2039 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2512 -2.3259 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 0.4243 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 1.6710 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8604 0.9212 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 0.7374 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 1.1713 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -0.7778 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 2.0689 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -1.5725 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7832 2.4840 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8054 -1.8530 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8488 2.6073 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0111 1.2405 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5152 2.8487 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -4.4447 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 -3.0183 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -3.3722 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 3 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M CHG 1 6 1 M END > <PUBCHEM_COMPOUND_CID> 89287 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 55 35 30 62 11 48 53 4 6 61 64 73 2 40 9 45 28 29 72 66 50 17 58 32 41 31 75 8 14 24 27 43 39 46 56 71 51 13 7 3 19 47 16 68 38 54 37 22 33 10 59 57 74 5 44 23 60 18 42 63 21 36 25 15 52 34 26 12 70 20 67 69 65 49 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.43 10 0.5 11 0.28 12 0.71 13 -0.14 14 0.03 15 -0.18 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.57 20 0.08 21 0.28 22 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.45 5 -0.53 6 -1.01 7 0.5 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 6 14 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00015CC700000001 > <PUBCHEM_MMFF94_ENERGY> 88.3025 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10803635 8 18408885127065249559 10835480 77 18342451565359045088 11315181 36 18060140937750523248 11524674 6 17275103933596560847 11719270 70 18271805688659134878 11796584 16 18412826872135506146 11809386 21 18261669376334610227 12091667 2 17603872186730580561 12236239 1 17676489436787780416 12516196 113 18131350804682557216 12616971 3 17022629684406980942 12643181 29 18412259506908244646 13288520 33 18411420626959999633 13533116 47 13182751304122871428 13964095 4 18187646864617375988 1420 363 17704076188076705696 14251751 18 18271810176414304874 14251752 14 18040713641266856868 15042514 8 18192153918443282299 15183329 4 18187645769548388984 15419008 91 18340468025060856840 17093844 174 18407755945524078113 17492 89 18049443935537828659 18927931 339 18410015476732680331 21267235 1 18335145327871874483 21315763 178 17822003195301558138 21623969 137 17275110522667041382 21709351 56 18186799209766232229 220451 1 18186803556858451306 22224240 67 15625932124570632758 23035841 295 18410014325565049962 23081809 10 17675925422004047632 23198884 109 16805044029640586033 23402539 116 17530685407315001108 23536379 177 17894915118374635200 23559900 14 18343294894455188952 249057 3 18408039607214434525 3004659 81 18260270742320770952 335352 9 18410855452366928645 397830 11 17702370940121009538 4073 2 18041003990115441498 4214541 1 18410575097949180425 5104073 3 18058735834856917960 559249 180 18408039598312847707 59755656 215 18340204094581646110 6327066 14 17606388862348623733 999808 66 18041294243873586075 > <PUBCHEM_SHAPE_MULTIPOLES> 418.42 20.5 2.5 0.93 31.21 1.77 0.16 2.06 3.73 -4.49 0.56 0.36 -0.16 0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 846.235 > <PUBCHEM_SHAPE_VOLUME> 248 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xabfcfb10>