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Showing structure for CHEM015880: Tridecylamine, branched and linear
22833454 -OEChem-10101915473D 43 42 0 1 0 0 0 0 0999 V2000 -7.4646 -0.1099 -0.2584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 0.0337 -0.4388 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4429 0.4661 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 -0.0311 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 0.7332 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -1.4980 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 0.3888 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -0.0066 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2855 0.4783 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 0.3525 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 -2.2312 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 -0.0841 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4241 1.1768 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2610 0.3314 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 0.4202 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 1.5626 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 0.1235 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1648 -1.1241 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 0.3480 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 0.4257 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 1.8160 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -1.7282 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 -1.9250 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 1.4785 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 -0.0418 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4191 -1.0903 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 0.4628 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 0.8305 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 -0.5920 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 1.4377 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 -0.1117 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -3.3065 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 -1.9053 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 -2.0855 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 0.3493 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9762 -1.1745 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 2.2597 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 0.8162 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3740 0.9842 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2572 -0.0988 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2881 1.4214 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2862 0.2368 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4940 0.3036 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 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 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22833454 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 51 20 27 30 18 23 7 6 42 36 3 5 8 10 53 11 49 15 54 29 37 50 2 45 9 16 35 22 32 13 28 14 17 46 40 33 48 12 25 4 38 26 43 39 21 31 52 44 19 24 47 34 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.99 14 0.27 42 0.36 43 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 1 donor 1 11 hydrophobe 1 13 hydrophobe 3 2 3 6 hydrophobe 4 2 5 6 9 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 015C692E00000001 > <PUBCHEM_MMFF94_ENERGY> 1.5338 > <PUBCHEM_FEATURE_SELFOVERLAP> 32.024 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18272652355002636044 10968037 39 18131633400724625789 12091667 2 18408041823844365705 13073987 5 18262237716613931777 13533116 47 18270961250174071083 14123238 8 18202283598045409309 14123256 10 18131351920867528305 14251718 22 18060139846992126061 14251764 18 18131069334111265051 14251764 46 18333450950277949924 15048467 5 18272933838289790896 15242439 84 12607403299412641173 17834072 33 18202843257642366839 17834072 8 11383833770506412117 17834076 25 18272370884004355620 20279233 1 17603876593546069130 20645477 70 18337954476485175334 220451 1 17703788116077863799 22224240 67 18260826042726376728 23402539 116 15864067710523885458 23521765 1 18342176678318340549 23557571 272 16660357056890007204 300161 21 18413385441016381863 33824 294 18260266318156699434 3545911 37 18410012147605206501 42630746 31 18408323264213645578 42788 4 17775005687368875793 4340502 62 18113337518295330746 6025842 7 18411420579678968886 8209 1 17632579361463322260 > <PUBCHEM_SHAPE_MULTIPOLES> 283.13 18 1.34 0.79 21.32 0.88 0.02 -3.77 0.28 -2.35 0.24 -0.17 0.1 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 503.758 > <PUBCHEM_SHAPE_VOLUME> 183.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM015880: Tridecylamine, branched and linear