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Showing structure for BMDB0000910 (Tridecanoic acid)
12530 -OEChem-02282313103D 41 40 0 0 0 0 0 0 0999 V2000 -7.6096 0.6217 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5996 -1.4141 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -0.3559 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 0.4859 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 0.5279 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 -0.3973 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 -0.2650 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 0.4453 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7173 0.6200 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1742 -0.3908 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 -0.2276 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4812 0.3992 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2618 0.6255 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7200 -0.4802 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5283 -0.1946 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.9527 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 -1.0582 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 1.1739 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 1.0988 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1486 1.2242 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 1.1385 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 -0.9973 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 -1.0968 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 -0.8909 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 -0.9467 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 1.1363 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 1.0619 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 1.2759 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 1.2645 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 -1.0921 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -1.0040 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 -0.8644 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0169 -0.9043 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4513 1.0317 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5639 1.0721 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 1.2477 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 1.2789 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8018 -1.1032 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6878 -1.1384 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6214 0.1366 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4483 0.1145 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 41 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 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 11 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 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12530 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 61 31 34 27 32 47 28 58 24 7 36 5 14 33 49 35 50 60 21 3 20 52 43 13 11 15 12 2 59 41 16 40 56 9 39 23 29 4 6 8 22 26 57 37 55 18 10 19 54 25 44 38 30 17 42 53 51 45 48 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 13 0.06 15 0.66 2 -0.57 41 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 000030F200000001 > <PUBCHEM_MMFF94_ENERGY> -1.0064 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18272655654059655297 12091667 2 17458063760070853765 13533116 47 16950833731350483800 13885169 127 18409730629768727457 13964095 4 8070029965003270071 14123256 10 18410575080378661128 14251764 18 18113334202617254618 14251764 46 18411136930815179919 14729087 3 9727639392945335331 17834076 25 18410575088973902972 18006028 8 14996282522262789782 21315763 28 18407759236023018404 22224240 67 18114179753045238890 23035841 295 18261110781182003923 23521765 1 18341894091256096212 246663 6 17894915122600809842 33532 11 18260827060797753922 33684 2 18410573976566791304 42788 4 18410575089258876021 59682541 35 18343299306034772722 8209 1 18335139791527108836 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 27.02 0.89 0.61 10.23 0.09 0 2.41 -1.76 -0.62 0 0.1 0 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 537.324 > <PUBCHEM_SHAPE_VOLUME> 190.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000910 (Tridecanoic acid)