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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB003032 ((2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate)
131751121 -OEChem-09042103223D 48 47 0 1 0 0 0 0 0999 V2000 -0.3980 -4.0900 1.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1161 1.5497 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 2.0051 2.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2738 0.8785 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 0.0040 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3367 1.7422 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 -0.8039 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0462 2.6472 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -1.6664 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1258 3.4849 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 -2.4828 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -2.4230 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -3.2395 0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8445 -2.3547 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 -1.6319 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 -0.8071 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 1.8403 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1284 1.6573 -1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4598 0.7661 -2.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 -0.0851 -2.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0744 1.6726 1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4128 1.3365 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 0.2375 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5746 1.5298 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 0.6428 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1727 -0.6799 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8670 2.3572 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0679 1.0942 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 -0.1199 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -1.4400 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5014 2.0390 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3191 3.3123 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 -1.0273 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -2.3517 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6993 4.1284 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8875 2.8483 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6193 4.1246 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 -3.1599 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -1.7544 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -3.8795 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 -4.6598 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 1.2196 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 2.8898 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8745 2.2862 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 0.6832 -3.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1685 2.0259 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3695 1.4385 3.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6741 0.3035 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 41 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 3 0 0 0 0 15 16 1 0 0 0 0 16 20 3 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751121 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 151 8 67 46 35 102 115 23 130 142 72 96 101 21 109 85 36 95 82 30 76 138 112 63 31 84 88 149 141 156 27 64 60 34 97 3 94 122 120 18 158 150 56 144 14 147 78 152 139 90 62 49 44 136 73 48 37 110 127 128 116 80 55 12 124 137 111 61 140 79 153 68 57 104 145 29 74 123 4 77 71 2 106 99 15 43 117 58 114 6 107 11 135 92 20 100 28 24 75 39 108 105 87 9 50 132 13 157 45 89 5 25 51 65 98 47 119 69 113 59 91 7 118 16 148 66 70 143 54 26 10 41 134 133 38 93 40 81 53 17 22 42 86 125 129 52 32 146 155 126 83 121 154 103 33 131 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 11 -0.29 12 -0.29 13 0.62 14 -0.2 17 0.42 18 -0.29 19 -0.09 2 -0.43 20 -0.06 21 0.66 22 0.06 3 -0.57 38 0.15 39 0.15 41 0.4 44 0.15 45 0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 07DA5CD100000001 > <PUBCHEM_MMFF94_ENERGY> 6.1914 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10049733 167 16444204195393835571 10049733 244 17969515964591153862 11135609 201 18408323289540422315 11273773 42 18202282506870755388 11828042 74 11815079844823777146 12061779 8 17987803990851013113 12523318 42 15792585033194023503 13165053 182 18055080015400628064 13383665 225 16773512171868176989 13885169 86 18334856130164254996 14150022 121 18262243356006744915 14251764 75 18335696127078374846 14344974 204 8934460540075463552 14765038 42 18411982464184874572 14840074 17 17702096977205896065 15519825 34 14634877469486525632 15685185 35 18342180015698184848 16126227 98 18409730694251148886 1768 23 17845653638769917123 17899979 129 18273218578375557566 20621476 91 15864647068001639247 21401589 2 18113613482433621587 23569914 152 8244947739888710723 270888 7 18188475952868212222 3610482 184 17203320066883378207 38570 142 17632577102996307419 437795 70 16415471649476619585 5718773 13 10087647022498700574 57634706 229 18336271236210954746 5911458 16 17988928834074276049 5937810 71 18271246131640238788 636775 72 17973996543590015652 6712543 237 13840533017651249992 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 26.2 4.65 2.17 34.02 2.26 0.03 -38.96 -5.72 4.6 -1.13 -6.62 -1.12 -2.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 829.353 > <PUBCHEM_SHAPE_VOLUME> 264.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003032 ((2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate)
