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Showing structure for BMDB0000499 (5-Tetradecenoic acid)
5282740 -OEChem-09232115533D 42 41 0 0 0 0 0 0 0999 V2000 1.5951 2.2331 1.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 3.5954 -0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0994 -2.3089 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 -2.2642 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -1.7419 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 -2.7390 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 -1.7018 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 -1.9944 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 -1.1197 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 -0.5140 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -1.0574 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 1.8832 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 0.4035 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 2.5757 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 2.0402 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 2.7102 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 -3.3451 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 -1.7370 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0596 -1.2421 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -2.8844 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2982 -0.7273 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 -2.3456 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -3.8055 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -2.6614 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 -1.1164 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 -2.7205 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 -2.2159 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -2.3868 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.7217 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7173 -0.1081 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 -0.1892 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -0.4292 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -0.6353 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 -2.0568 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 2.0951 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 2.3229 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 0.0817 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 3.6504 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7604 2.4822 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 0.9705 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 2.1924 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 2.6746 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 42 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 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 13 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 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282740 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 19 60 24 7 48 41 45 15 6 46 16 38 9 49 70 68 21 30 71 42 54 50 27 14 3 39 29 64 32 31 1 37 63 52 40 4 34 55 62 5 35 20 8 66 59 10 28 17 23 61 44 53 12 22 43 26 56 47 18 33 11 36 13 57 65 69 67 51 25 58 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 10 -0.29 12 0.14 13 -0.29 15 0.06 16 0.66 2 -0.57 31 0.15 37 0.15 42 0.5 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 3 1 2 16 anion 4 12 13 14 15 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00509BB400000002 > <PUBCHEM_MMFF94_ENERGY> 0.5727 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 14123250 116 17695354676739612704 14251740 79 17836376943192295478 14251745 187 18338228375170802272 15006816 218 17905886233905419363 20765182 40 18338791222768032682 21141583 151 18125999369393409766 23352939 185 18342747342471109619 23557571 272 18269007413938248070 44154327 71 17331675752740048881 526903 126 18050285864648531607 5312544 6 16754374913123353685 539174 4 17549021026439328595 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 6.56 4.8 1.21 7.38 2.77 0.13 -2.8 -3.14 -1.37 1.2 0.3 0.17 1.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 581.891 > <PUBCHEM_SHAPE_VOLUME> 200.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000499 (5-Tetradecenoic acid)