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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM010008: Phenol, 2,4-dimethyl-6-(1-methylpentadecyl)-
164362 -OEChem-10101916013D 67 67 0 1 0 0 0 0 0999 V2000 4.5504 1.7576 1.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -0.3099 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -0.1331 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 -1.7650 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 1.3206 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -1.9976 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 1.5507 -1.2088 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3729 -1.1918 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7359 -1.4252 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8698 -0.6276 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2444 -0.7522 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3232 0.1132 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 0.7156 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6882 -0.1211 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 3.0400 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8038 0.7432 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 0.8595 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 -0.2036 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2083 0.4891 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 0.0841 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 -0.9792 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 -0.8352 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2688 1.4064 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 0.2244 2.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4427 -1.9627 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -0.4316 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -0.8019 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 0.0061 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 0.3469 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -2.4081 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 -2.0864 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 1.6379 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 1.9584 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -3.0662 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -1.7723 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 1.2766 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 -0.1211 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 -1.4459 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 -2.4932 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6747 -1.1548 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 -0.9339 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 0.4329 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1563 -0.4768 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5529 -1.8046 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0478 1.1711 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3837 -0.1211 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9621 -1.1780 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6198 0.0802 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 3.6182 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 3.4602 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 3.2137 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5477 1.7989 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8264 0.5893 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -0.3214 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4898 -0.5527 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1948 0.6175 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 -1.4433 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2493 1.1800 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0380 2.4555 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3346 1.2800 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8988 1.2427 3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6919 -0.0227 3.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3722 -0.4518 3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9347 -2.9321 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5368 -1.6232 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4591 -2.0965 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 1.7520 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 19 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 54 1 0 0 0 0 19 23 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 164362 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 24 111 113 90 89 87 42 95 61 99 67 6 78 110 101 47 80 22 17 12 114 82 48 71 45 10 35 107 30 68 34 118 84 15 7 38 32 119 33 69 58 31 8 83 20 43 26 120 109 49 62 4 3 25 74 36 76 96 73 92 11 59 70 16 97 19 104 98 54 112 75 60 66 56 40 44 116 51 115 14 5 18 21 52 77 105 28 117 64 65 100 57 29 102 93 63 27 1 53 91 72 103 46 106 13 2 23 85 9 81 108 50 86 41 79 39 94 37 55 88 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.53 13 -0.14 17 0.08 18 -0.15 20 -0.14 21 -0.14 22 -0.15 24 0.14 25 0.14 54 0.15 57 0.15 67 0.45 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 15 hydrophobe 1 23 hydrophobe 6 13 17 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0002820A00000018 > <PUBCHEM_MMFF94_ENERGY> 32.2753 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10391435 84 12103837969751323029 10625338 131 18260824870348803501 13533116 47 17704077296558557070 14344974 52 17703784844082826391 14347424 109 18261671575769010236 14428016 86 18411142421002111807 15150948 74 12463571768996087629 15183329 4 18334581252136023770 15301273 46 13840255992783040079 1577012 14 18264491856804842719 15979999 66 13686293591796863843 1818759 1 11097857385693606417 20721686 124 18272940392553285079 20812841 46 18113335289027982091 21150785 3 13758357774139938571 21360443 126 13686293604095845477 21591340 7 18335979857530016383 21792934 111 18202561774139317641 23524908 199 18130512929287700639 24893992 56 18261113011414697555 34797466 226 12179842810601894990 445580 126 18409446986640439587 57303763 39 12902132906878197009 > <PUBCHEM_SHAPE_MULTIPOLES> 508.62 39.41 2.11 1.53 132.43 0.78 -0.88 9.72 -3.43 -2.29 0.59 -4.96 0.15 0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 985.242 > <PUBCHEM_SHAPE_VOLUME> 310.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010008: Phenol, 2,4-dimethyl-6-(1-methylpentadecyl)-
