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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM011114: 1-Decanol, 2-hexyl-
95337 -OEChem-10091912463D 51 50 0 1 0 0 0 0 0999 V2000 2.1493 -3.6181 0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -1.6947 -0.4515 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1625 -0.5473 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 -1.1549 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 -1.0102 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -0.1800 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 0.1782 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -2.4870 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 0.3814 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 -0.2826 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 0.9074 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 1.3819 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1296 0.4421 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4466 1.9672 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1302 1.5945 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0883 2.9872 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5743 1.1350 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -2.3743 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 -0.0131 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 0.1812 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -1.9971 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -0.6558 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 -1.7021 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5055 -1.5554 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 0.6542 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -0.6843 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 0.8608 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 0.7396 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3305 -2.8639 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -1.8733 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 -0.8639 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 -0.9471 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2063 -0.4404 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 0.8742 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 1.5609 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4436 1.5012 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 2.1927 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 0.8871 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2594 -0.2258 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3595 -0.1481 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2162 2.4488 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1639 1.1641 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0387 2.2398 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8793 2.2108 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -4.0799 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 2.5309 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 3.3917 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4074 3.8214 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7101 0.5208 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2432 1.9981 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8741 0.5435 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 95337 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 85 21 43 78 58 54 29 105 9 53 96 106 122 41 66 119 46 23 83 25 56 38 108 114 24 90 48 89 121 4 62 74 12 102 97 34 13 112 52 55 103 60 82 88 57 36 61 37 64 40 8 59 69 98 19 26 76 68 110 33 28 87 10 22 67 44 16 117 6 101 70 5 86 111 17 18 95 51 80 120 116 7 65 27 32 100 72 63 11 91 71 84 73 107 30 81 31 79 45 75 118 109 15 3 14 2 99 47 94 104 49 35 92 42 93 50 39 77 113 115 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 45 0.4 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0001746900000001 > <PUBCHEM_MMFF94_ENERGY> 3.9309 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 13073987 5 18115592522755816861 13533116 47 17969789562519326795 13668630 136 10447925062603093637 13685833 64 8286202742801189164 13955234 65 18116712919960981362 14251732 16 18409733955001660531 14461889 52 17968106339145030515 14565420 104 18333447647263652338 15048467 5 18342176661528738173 15475509 35 15864901025281258010 1768 124 12757144688736474784 1768 4 18271534173653438225 20281389 69 18333731295098318581 20388580 30 10159695820254319074 20526848 3 18342741831489985285 20621476 66 18338236093839352548 21095086 4 12541789888262335440 21150785 3 17132113538048398237 21304304 249 7925915889282467504 22224240 67 18114179761118033139 270888 7 18341048622955178236 300161 21 18260266318483578023 33532 11 8142080953777739809 4073 2 18335144206959808907 4340502 62 17603589599716153539 445580 126 18411974759250824896 465052 167 7925910391813440416 5104073 3 17824263696824603417 543368 44 18272653450688872881 59682541 35 18114187458380156737 59682541 52 16916800561126900788 6327066 14 18200313346534368740 6438161 24 10879994627467813340 77188 2 17689150115956900178 > <PUBCHEM_SHAPE_MULTIPOLES> 343.98 22.54 3.05 0.82 25.54 1.27 0.01 -25.6 2.32 -5.57 0.96 -0.54 0.19 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 618.301 > <PUBCHEM_SHAPE_VOLUME> 222.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011114: 1-Decanol, 2-hexyl-
