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Showing structure for T3D4562: Heroin
5462328 -OEChem-03232311573D 50 54 0 1 0 0 0 0 0999 V2000 -0.9199 0.1999 1.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 -1.8086 0.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 2.6925 0.6363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 -3.8122 -0.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 1.4418 -1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 -0.4500 0.2841 N 0 0 2 0 0 0 0 0 0 0 0 0 1.2935 -0.5616 0.8011 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9796 -1.4478 -0.2497 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1773 -0.6232 -0.8238 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0929 -1.0065 1.3227 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2883 -0.2533 1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 0.7046 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 0.7076 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 0.3112 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 1.3590 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -2.0598 0.4343 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0010 -1.9396 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3687 1.1073 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -2.1987 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 0.0675 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 2.5412 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 2.2748 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 3.0046 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 -2.7734 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 -2.3768 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 2.1910 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5335 2.7086 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -2.3506 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -1.2384 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -1.4294 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 -1.1812 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 0.4533 2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.4609 -2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 1.4309 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 1.3708 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 0.2769 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -3.0353 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -2.1087 -2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -2.5536 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 1.1168 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 -0.5235 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 -0.0121 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 3.0983 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 3.9254 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 -1.4364 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 -2.2788 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0230 -3.1500 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6122 2.3870 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3833 2.3027 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 3.7988 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 24 2 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5462328 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 6 9 13 10 8 7 12 11 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 10 0.28 12 -0.14 13 0.14 14 0.27 15 -0.14 16 0.42 17 -0.29 18 0.08 19 -0.29 2 -0.43 20 0.27 21 -0.15 22 0.08 23 -0.15 24 0.66 25 0.06 26 0.66 27 0.06 3 -0.23 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 5 -0.57 6 -0.81 7 0.14 8 0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 1 7 10 12 18 rings 6 12 15 18 21 22 23 rings 6 6 7 8 9 11 14 rings 6 7 8 10 16 17 19 rings 6 7 8 9 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 0053593800000001 > <PUBCHEM_MMFF94_ENERGY> 94.529 > <PUBCHEM_FEATURE_SELFOVERLAP> 47.789 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 17770241374088194841 104564 63 18411699928293024327 10863032 1 18341611452427845790 10948715 1 18197496221433919972 1100329 8 18408326583427189605 11578080 2 17988643055471750432 116883 192 18340209703772121759 12293681 4 18116721909395954259 12422481 6 18196965273398028923 12788726 201 18264499557554512443 13004483 165 18337939212656572106 13140716 1 18261402160469934976 14790565 3 18122632651852328833 16752209 62 18408885169714625530 16945 1 18268730328496773464 17093844 170 18196655094880253509 17357779 13 18129084770904121927 17492 54 18187915132838690173 17980427 23 17895483613347179140 20691752 17 18121772825521998861 20905425 154 18050292762519243421 21041028 32 18193553604237785503 22182313 1 18124623927396705366 23419403 2 17274248578005886624 23557571 272 18343584061802352098 23559900 14 18272089336920458278 25147074 1 18040721394310547844 2748010 2 17904514833573089450 3052486 1 18335417959020474327 3060560 45 17973733476046232085 3380486 145 18267324078746920240 34934 24 17968387766782252084 4340502 62 17986951856000598313 5895379 119 18411705395659843573 6287921 2 17691982457635108025 7164475 11 18337957895289322254 7471813 234 18191861447489918038 81228 2 18408892849195116546 > <PUBCHEM_SHAPE_MULTIPOLES> 521.32 7.29 4.01 1.43 0.36 0.38 -0.19 0.06 -0.25 -5.6 1.04 0.82 -0.07 -0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1159.628 > <PUBCHEM_SHAPE_VOLUME> 273.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4562: Heroin