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Showing structure for CHEM030574: Neoxanthin
5281247 -OEChem-03122000113D 100102 0 1 0 0 0 0 0999 V2000 11.1759 0.6556 -0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7414 -1.1417 2.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6766 -0.9660 1.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6702 -2.3791 -2.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5131 -0.1682 0.0604 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4766 0.9124 0.4808 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9195 -1.6234 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9026 0.6250 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4619 -1.7859 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1560 -0.8487 1.1463 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9745 2.2526 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0840 0.0965 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2258 -2.3220 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4226 -2.3001 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 0.1703 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7049 0.4303 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 0.6400 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 0.4930 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 0.7431 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4867 -1.1715 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5947 -0.0811 0.7304 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4499 -1.7195 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8719 -1.9500 -0.9821 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.4465 -0.6547 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1177 0.0321 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1256 -2.2820 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1771 -0.7753 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2149 1.2564 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 0.7803 -2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3854 1.0423 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 1.0106 -2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6651 2.0504 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 1.9392 -3.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 0.4573 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2201 2.1601 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6844 3.5219 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4660 1.0526 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 0.6114 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 0.9333 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.0143 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 -0.2250 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 0.1603 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 -0.3952 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -1.2518 2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2051 1.2343 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5377 0.9277 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7022 -2.8262 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8989 -1.5990 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2355 -1.0371 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7374 3.0210 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7389 2.2425 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0803 2.5751 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8238 0.2350 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3620 -1.7779 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6218 -3.3346 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1456 -2.4317 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7612 -3.3417 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8028 -1.7868 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3304 -2.3146 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2374 -0.5595 3.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4205 0.0315 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 0.8293 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7664 1.4988 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4770 -0.2467 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1437 0.3379 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9257 0.9107 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0633 -2.6577 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4887 -1.0234 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8932 -2.7477 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4685 -0.8563 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5463 0.0817 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6079 -3.1092 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4612 -1.9065 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0051 -2.7069 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9270 -1.5215 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2629 0.1867 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3161 -0.7566 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1474 2.0184 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7351 1.6388 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2733 1.1260 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 0.6385 -3.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6142 -1.0698 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5738 -2.5186 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1672 2.9224 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 2.1972 -3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 2.8819 -3.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 1.4825 -4.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -0.1979 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8884 4.2365 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 3.5428 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1774 3.8828 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9487 0.1353 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 1.2367 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4671 1.8183 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 -0.6187 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 -1.1186 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 0.7796 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 -0.8984 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 -1.2488 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 -2.2892 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 2 60 1 0 0 0 0 3 21 1 0 0 0 0 3 82 1 0 0 0 0 4 23 1 0 0 0 0 4 83 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 15 2 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 16 1 0 0 0 0 15 61 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 19 1 0 0 0 0 18 65 1 0 0 0 0 19 29 2 0 0 0 0 19 66 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 24 1 0 0 0 0 23 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 30 2 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 29 31 1 0 0 0 0 29 81 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 32 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 34 38 1 0 0 0 0 34 88 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 39 1 0 0 0 0 37 92 1 0 0 0 0 38 40 2 0 0 0 0 38 93 1 0 0 0 0 39 41 2 0 0 0 0 39 94 1 0 0 0 0 40 42 1 0 0 0 0 40 95 1 0 0 0 0 41 43 1 0 0 0 0 41 96 1 0 0 0 0 42 43 2 0 0 0 0 42 97 1 0 0 0 0 43 44 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281247 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 58 26 79 78 32 20 15 17 47 40 9 55 14 70 27 35 28 25 65 44 76 11 13 43 67 77 68 33 69 18 64 31 62 45 24 39 59 66 34 37 4 16 56 36 12 6 10 23 73 29 3 52 30 5 41 22 42 51 75 7 53 72 8 61 63 49 74 19 60 38 57 80 54 48 50 2 21 46 71 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.3 10 0.28 11 0.09 12 -0.19 15 -0.15 16 -0.14 17 0.14 18 -0.15 19 -0.15 2 -0.68 20 0.14 21 0.42 23 0.28 25 -0.21 29 -0.15 3 -0.68 30 -0.13 31 -0.14 32 -0.09 33 0.14 34 -0.15 35 -0.14 36 0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 -0.15 43 -0.14 44 0.14 5 0.09 53 0.15 6 -0.04 60 0.4 61 0.15 65 0.15 66 0.15 7 0.09 8 0.09 81 0.15 82 0.4 83 0.4 84 0.15 88 0.15 92 0.15 93 0.15 94 0.15 95 0.15 96 0.15 97 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 4 donor 1 44 hydrophobe 3 20 26 27 hydrophobe 3 7 13 14 hydrophobe 6 20 21 22 23 24 25 rings 7 1 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 8 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005095DF00000001 > <PUBCHEM_MMFF94_ENERGY> 124.7188 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.125 > <PUBCHEM_SHAPE_FINGERPRINT> 11478447 183 13118000003010192382 12013929 2 13695587767638275421 15065858 18 17561090150839590700 16728433 110 14261351345481705530 20501277 279 14189575238894160671 20737093 207 18334290998937873739 21102433 48 18412544305710108094 3991529 128 16200433586019139264 4353968 344 17676487234160921197 5381727 24 18341897385649038727 57303763 39 11311762983479594469 > <PUBCHEM_SHAPE_MULTIPOLES> 882.02 77.86 2.45 2.16 44.04 0.2 -1.1 -27.87 19.51 -2.81 0.03 0.48 0.24 -4.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 1811.88 > <PUBCHEM_SHAPE_VOLUME> 507.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030574: Neoxanthin
