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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D4083: Jervine
10098 -OEChem-10201908323D 70 75 0 1 0 0 0 0 0999 V2000 2.8473 -0.1549 0.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 1.6057 -1.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0163 1.0329 0.5032 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 0.1036 -0.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -1.1304 0.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5526 -1.5194 -0.2266 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5516 -0.2132 -0.5693 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3279 -0.7225 -0.3919 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7641 0.5258 0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0968 -0.1901 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 -0.7462 -1.3922 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4847 -2.1262 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 -2.1481 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 0.2251 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5433 0.1910 -0.6902 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3624 0.5694 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 -0.1282 0.7634 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8060 -2.2657 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 -0.4948 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 1.1287 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1810 -1.7341 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 0.9015 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 1.6497 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0043 -0.0486 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9946 1.6157 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 -2.1249 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 0.9307 1.3495 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7773 0.5106 0.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5742 1.6297 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7012 1.0875 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1316 2.0399 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 -0.5669 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -2.2056 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 -0.8267 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -0.3357 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 -3.1455 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 -1.5536 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -2.6579 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -2.7516 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 1.2165 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -1.1266 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 -2.7918 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -2.9998 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7554 0.3749 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 1.9624 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 -2.4175 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 0.6516 2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 1.8881 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 2.4030 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 2.1780 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 1.2647 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5798 -0.8705 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9352 0.7096 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9114 2.4946 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5579 1.9586 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -2.7676 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 -2.0316 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 -2.6380 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 0.2912 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -0.0282 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0020 -0.2907 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 2.0805 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 2.3065 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 1.6344 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4348 2.1011 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7728 0.9649 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2099 2.0351 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7431 3.0261 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9802 1.9047 3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5008 0.3041 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 28 1 0 0 0 0 3 70 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 4 59 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10098 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.56 10 -0.12 14 -0.28 15 0.27 16 0.49 17 0.28 18 0.14 19 -0.28 2 -0.57 21 -0.29 24 0.14 28 0.28 29 0.14 3 -0.68 30 0.27 4 -0.9 46 0.15 59 0.36 6 0.14 7 0.06 70 0.4 8 0.42 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 4 donor 5 1 8 11 15 17 rings 5 5 6 7 10 16 rings 6 4 15 17 22 27 30 rings 6 5 7 9 18 19 21 rings 6 6 8 10 12 13 14 rings 6 9 19 20 24 25 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000277200000001 > <PUBCHEM_MMFF94_ENERGY> 82.3314 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.145 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17894352198153688604 10162869 55 18260264179874454759 10290309 65 17968648303229223747 10319926 262 18187644772947080729 10675989 125 16236984379445286693 10816530 90 18114759213080021004 11181472 205 16557360228634617009 11646440 116 18413114965161194897 11991303 11 14907888401597778277 12035758 1 18113341903752150381 12107698 1 16587743144349671269 12166972 35 14549011092078121379 12236239 1 16515404075693260630 12516196 113 18410014325607598813 12616971 3 15647054871673005198 12730499 353 18131075926860139174 12838862 33 18040987437659499157 13140716 1 18041565861535945629 13533116 47 18059580118043046775 13540713 4 17680415667850491542 13540713 5 17606692584274193271 13560911 43 17530973492732320405 13583140 156 17060337473914693374 13668630 136 11314027972150933905 13685833 64 12107784103665861920 13782708 43 10881395439878467872 14028597 1 16298380224187894649 14251764 18 17022904566571935967 14341114 328 17168144546474379210 15131766 46 16844429691900433552 15238133 3 17530689809767288414 15461852 350 18131069385260697407 15510800 12 11747478516222683288 1577012 14 14333419938625228739 1813 80 15791740676261312183 19377110 9 16732702761977186204 21033648 29 18199737193835324296 21033650 10 11815354735246681955 21130935 74 18410015399460699443 21150785 3 15913325805878874117 21792934 111 18114174177502234431 22149856 69 18043267764424626097 22224240 67 18408317804508229259 23198884 109 14908181966864396785 23522609 53 15647921239559164647 23559900 14 18408608089138233509 23569914 2 17554284139620814960 23576562 1 13757488107513149777 24771293 8 18338791329604268620 2838139 119 16487258798551929680 3004659 81 17313117336176222662 3383291 50 18041570243141963099 34797466 226 17346604040799917471 350125 39 18041286546838426237 397830 11 18200032991816018218 4058900 60 14692308217780392583 4073 2 17988922318624829214 4093350 32 17917717842535881247 4098825 35 15554179068703326337 4340502 62 18408321073495390678 5104073 3 18115021875197491841 5364581 5 18119246409336023136 58902169 19 15626500609946387096 59682541 35 18408606989810845923 6608658 132 14476976591742085203 > <PUBCHEM_SHAPE_MULTIPOLES> 615.38 18.89 2.17 1.63 0.12 0.62 -0.1 -10.05 -5.86 0.44 -0.24 1.47 -0.34 2.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 1335.502 > <PUBCHEM_SHAPE_VOLUME> 334.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4083: Jervine