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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM021881: 2,3-Dinor-TXB2
5283138 -OEChem-09032120333D 54 54 0 1 0 0 0 0 0999 V2000 -3.2904 -1.1399 0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 1.3161 -1.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8252 -1.1795 -1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5704 -4.5780 0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 1.8954 2.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 2.5065 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 0.7510 0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1696 1.4529 -0.4831 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1001 -0.7841 0.0701 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4433 0.9252 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 1.2049 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 -0.6023 0.2288 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9744 -1.5180 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 2.6811 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 -2.4524 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 -3.1873 0.7901 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2291 -3.0446 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 -1.5876 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 3.4130 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 -1.4388 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 0.0099 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 2.8388 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6928 0.1026 -1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 2.4152 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 1.0660 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 2.5291 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 -1.1332 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 1.3012 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3286 1.3045 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 0.7117 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 0.8454 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2985 -0.8784 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -1.2666 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 1.8121 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 3.2103 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 -2.7119 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -2.8550 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 -3.5394 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 -3.5937 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 -2.0189 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -1.1182 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -1.0264 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 4.4811 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 -1.8668 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -2.0295 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 0.4332 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 0.6050 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -4.6769 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 3.6044 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 1.9747 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 -0.4637 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5362 -0.2902 -2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0121 1.1459 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 1.6114 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 34 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 16 1 0 0 0 0 4 48 1 0 0 0 0 5 24 1 0 0 0 0 5 54 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283138 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 170 52 97 146 15 77 89 123 53 31 126 10 82 148 164 95 64 92 122 39 79 106 167 67 134 99 113 4 136 60 72 141 49 168 124 85 29 61 35 160 76 121 109 93 50 87 45 25 140 131 96 112 152 125 158 56 132 20 94 155 137 115 81 57 80 165 107 7 47 78 114 157 90 42 46 153 101 48 127 40 55 103 138 65 33 116 111 156 144 71 44 142 38 169 108 74 68 34 86 66 88 139 12 30 105 54 163 19 26 135 133 75 36 118 130 98 2 17 91 13 166 145 69 119 70 21 120 63 6 128 100 161 84 23 41 129 150 104 28 117 18 22 73 5 14 27 143 151 59 32 58 11 83 102 154 24 3 147 16 37 51 149 43 162 110 8 62 9 159 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.56 11 0.14 12 0.56 13 -0.29 14 -0.29 15 -0.29 16 0.42 19 -0.29 2 -0.68 22 0.2 24 0.66 3 -0.68 33 0.15 34 0.4 35 0.15 36 0.15 4 -0.68 40 0.4 43 0.15 48 0.4 5 -0.65 54 0.5 6 -0.57 8 0.28 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 24 anion 4 17 18 20 21 hydrophobe 6 1 7 8 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509D4200000001 > <PUBCHEM_MMFF94_ENERGY> 27.5349 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.069 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18262526870765489990 11112241 14 17129847560231502720 114674 6 18341604971158705080 12769317 202 18336544928474718958 12788726 201 17554893169977160696 13402501 40 18412266177208531804 14114211 68 17900012385403422422 14787075 74 18336272266449029654 14931854 50 18338528443440577188 14932702 115 17834428926721411980 15006816 218 18338507655466794897 17093844 170 18340487889278955856 19591789 44 18409168852388759843 19930381 70 18410288086543139579 20642791 35 18342736269934358249 21141583 151 18270694060817470126 23352939 185 18271813354732055659 23557571 272 17408221587365141154 23559900 14 18335985362776334965 3014063 31 18340209600803617936 3524813 1 18407764746323322782 508706 21 18122624122568771294 532947 4 18340198695786493555 59755656 215 18335695062337695397 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 9.16 4.9 1.47 1.23 1.48 -0.04 0.61 4.45 2.62 -1.94 1.09 -0.73 0.97 > <PUBCHEM_SHAPE_SELFOVERLAP> 897.901 > <PUBCHEM_SHAPE_VOLUME> 271 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021881: 2,3-Dinor-TXB2
