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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D4084: Veratramine
6070 -OEChem-10201908323D 69 73 0 1 0 0 0 0 0999 V2000 -8.2581 0.7623 -0.2714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 -1.2047 0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 0.5155 0.9003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 0.0982 -0.2103 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9854 0.6347 0.2202 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0426 -0.9331 0.8024 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4319 1.0847 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8721 -0.5621 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 1.3737 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 -2.1748 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 -1.0359 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 0.1334 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 1.6052 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3533 -0.2908 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1007 1.6829 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 -1.8012 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8967 0.4183 -0.5089 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0149 0.3134 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 -2.0439 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -0.7053 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 -0.5721 -1.1486 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5923 -1.8742 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 -0.5738 -0.0182 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3861 1.5631 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 -0.4534 -0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2911 0.9978 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1299 1.7336 0.7039 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7013 -1.6553 -2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 1.0240 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4758 1.9397 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -0.4358 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 -0.5159 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 1.5522 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 1.8455 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 0.7619 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 2.3088 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 -2.8120 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7478 -2.7743 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 1.1416 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 2.5039 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8661 1.9470 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9227 -1.2160 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5476 0.3163 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2563 2.4342 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4883 2.1391 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0663 -2.6096 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8701 -0.2651 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 -2.9417 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 0.3684 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 -1.5137 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -2.6695 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 2.2946 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 2.0681 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 1.3428 -2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 -0.8923 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5916 1.2062 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 1.5250 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 1.0407 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7302 2.7322 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 0.1888 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 -2.5991 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -1.3399 -2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 -1.8684 -2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 0.2149 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 1.7454 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9558 0.9836 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1574 2.5151 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3472 2.4921 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5955 -1.1057 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 56 1 0 0 0 0 2 25 1 0 0 0 0 2 69 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 3 60 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 14 1 0 0 0 0 8 16 2 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 21 49 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6070 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 1 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.68 10 0.14 11 -0.14 12 -0.14 14 0.14 16 -0.29 17 0.28 18 -0.14 19 -0.15 2 -0.68 20 -0.14 21 0.14 22 -0.15 23 0.27 24 0.14 25 0.28 29 0.27 3 -0.9 46 0.15 48 0.15 5 0.14 51 0.15 56 0.4 6 0.14 60 0.36 69 0.4 7 0.14 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 cation 1 3 donor 5 4 6 7 11 12 rings 6 11 12 18 19 20 22 rings 6 3 23 25 26 27 29 rings 6 4 5 6 8 10 16 rings 6 5 8 9 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 000017B600000003 > <PUBCHEM_MMFF94_ENERGY> 92.8341 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.071 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17895195527740617976 10638233 991 16128373791760581152 11181472 205 16414090577864291281 11315181 36 18342463643028010241 11646440 116 18409459076451476425 11719270 70 18186522085644483786 11796584 16 14996297906756522896 11991303 11 15913036664243623116 12236239 1 16877667863856549758 12616971 3 16081094795992933070 12730499 353 17988650696777693134 12838862 33 18041266722076268861 13402501 40 18413387657457175944 13914758 101 14273448163926077087 14028597 1 15864341416042602913 14251764 18 16660364800694844807 14294032 229 16951971648191095541 14394314 77 18267591213409085001 15142383 8 15430029946467052086 15183329 4 13479135683347441348 15238133 3 17313393322358938310 15461852 350 18202282545826116063 18608769 82 18260555554650893667 19301679 30 14996827816106693456 20157964 124 17847062169194851702 20511986 3 18186792569931733539 20554085 129 18260821605286825195 21033648 29 18269261513003793512 21130935 74 18335141956038412331 21150785 3 16486971799930738533 21298829 104 18261676957452878461 21315759 40 14476967761774152886 21641784 216 14261366734149412082 21792934 111 18187918453048726568 21859007 373 17749940094910322437 22224240 67 18335697256279954458 23559900 14 18337109064181940289 24771293 8 18410576188538999629 2838139 119 17346595275262595192 3004659 81 16805330985338477558 335352 9 18113343006978659735 3383291 50 17895765131121284051 34797466 226 17703795794735506119 397830 11 18270121347712347058 4073 2 17749679574920695666 4093350 32 17774727471966219303 4325135 7 15913326884089940061 4403749 210 17843676901726546094 504579 68 15554449608603591508 5104073 3 18262243222313814459 54039377 194 12252166452595160736 59755656 215 18334579001525805047 59755656 520 14851891383134128603 653340 110 17971469607005869085 7226269 152 18334013882940966321 > <PUBCHEM_SHAPE_MULTIPOLES> 600.67 20.55 2.12 1.43 0.94 0.28 0.17 -8.62 -2.79 0.42 -0.23 1.23 -0.18 2.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1295.432 > <PUBCHEM_SHAPE_VOLUME> 331 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4084: Veratramine