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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM024994: 5-(8-Pentadecenyl)-1,3-benzenediol
6916254 -OEChem-09042103193D 57 57 0 0 0 0 0 0 0999 V2000 4.9840 1.2424 1.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 1.8884 -2.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 -2.8184 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 -2.1716 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 -2.3391 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 -2.7004 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -3.0644 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -2.0320 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -2.6394 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 2.6205 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 2.2068 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 1.8590 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 2.4358 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6998 -0.5578 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -1.1580 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 0.3870 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 2.0806 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -0.3097 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 -0.6365 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 2.3313 2.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 0.7334 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 1.0602 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 1.5817 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -2.6052 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -3.9076 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -1.2594 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 -2.5112 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 -1.0890 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 -2.3415 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -3.7818 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3259 -2.5519 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 -4.1474 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 -2.8703 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 -2.2284 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5397 -2.4927 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 -2.9491 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 -3.1883 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 2.5003 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 3.6913 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 2.7781 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 1.1537 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 2.0473 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7397 2.2648 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 3.4878 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 1.8377 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6524 -0.2609 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 0.0931 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 1.0264 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 2.6760 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 -0.7152 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 -1.2984 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 3.3848 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 2.0707 2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 1.7251 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 2.6495 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 0.5157 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 1.3607 -2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 56 1 0 0 0 0 2 22 1 0 0 0 0 2 57 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 14 46 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 19 21 2 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6916254 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 114 59 99 25 118 10 66 24 31 30 44 3 36 62 6 69 60 5 105 17 39 84 56 46 64 40 41 14 103 42 11 94 76 43 88 4 116 79 100 82 37 22 68 7 16 73 113 9 34 87 74 27 63 89 67 111 38 32 119 115 80 117 51 97 48 61 26 86 29 47 21 85 102 49 78 91 15 8 57 12 106 93 55 81 70 54 110 13 19 23 101 72 98 28 92 50 96 2 33 109 18 20 107 65 83 77 90 53 108 45 58 75 52 112 104 35 71 95 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.53 12 0.14 14 -0.29 15 -0.14 16 -0.29 18 -0.15 19 -0.15 2 -0.53 21 0.08 22 0.08 23 -0.15 46 0.15 47 0.15 50 0.15 51 0.15 55 0.15 56 0.45 57 0.45 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 donor 1 2 donor 1 20 hydrophobe 3 10 12 16 hydrophobe 3 11 13 17 hydrophobe 6 15 18 19 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 10 > <PUBCHEM_CONFORMER_ID> 0069889E00000001 > <PUBCHEM_MMFF94_ENERGY> 18.5602 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.458 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18263382415487160670 10708813 3 18117848689722937615 108634 29 18343306946407389966 11112241 14 16843578691053287089 11370993 70 18335416812079635685 12925494 130 17830171304182114917 12978246 48 18261115196645657383 13402501 40 18271801388626062859 14117953 113 16750708042165604103 14251751 18 18335977657557442113 14251757 17 18343577447779453177 14251764 38 18259990366127714071 14363568 33 17687482569106966385 14932702 115 18340779212241058161 161222 619 17271707684060312632 20715895 44 18261949627413712293 20764821 26 18052806241810692205 21623110 236 18340211783058363761 22749437 52 18337394837776946278 23559900 14 18340207371494116878 338550 245 18261116248622546549 463206 1 18195533584172076849 469060 322 18190482612880246955 5047190 48 17260454298324387145 6433294 58 18339364170619147101 > <PUBCHEM_SHAPE_MULTIPOLES> 461.59 11.12 4.48 1.59 3.38 1.46 0.25 -1.48 -0.59 2.07 0.55 -1.13 -1.44 0.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 898.779 > <PUBCHEM_SHAPE_VOLUME> 278.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024994: 5-(8-Pentadecenyl)-1,3-benzenediol
