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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB002075 (Oripavine)
626667 -OEChem-03252306053D 41 45 0 1 0 0 0 0 0999 V2000 -1.9583 -0.2629 -1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 2.3048 -0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 -2.9461 -0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 0.8252 -0.3330 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3185 0.5443 -0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9758 1.2450 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3295 0.6183 0.8440 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1329 0.9474 -0.9928 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2512 0.5899 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 -0.8391 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 -0.8940 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 0.1675 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 -1.5723 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 -1.2506 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 1.9577 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 2.1895 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 2.5365 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -2.8539 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6004 0.4783 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -2.5118 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -3.3265 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 2.0528 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 1.1446 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 1.3906 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 1.6168 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -0.0460 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 -0.9104 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -1.4955 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 -0.9245 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 0.4475 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 2.6549 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 3.2862 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 -3.4796 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 0.8079 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 -0.5967 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 0.9946 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 -4.3239 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 -2.2398 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 2.1193 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 2.8022 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 1.0456 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 38 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 14 20 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 626667 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 2 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.14 14 0.08 15 -0.06 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.36 20 0.08 21 -0.15 22 0.28 3 -0.53 31 0.15 32 0.15 33 0.15 37 0.15 38 0.45 4 -0.81 5 0.28 6 -0.28 7 0.41 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 5 1 5 8 10 14 rings 6 10 13 14 18 20 21 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 13 rings 6 5 6 8 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00098FEB00000001 > <PUBCHEM_MMFF94_ENERGY> 78.8539 > <PUBCHEM_FEATURE_SELFOVERLAP> 47.599 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18335985379855678347 10863032 1 18341607097351846828 10948715 1 18336834065546348512 1100329 8 18195519286294370890 11578080 2 16337572406269744088 12423570 1 11198388430111081460 12716301 132 18412821417052085560 12788726 201 18120394286769165918 13027679 85 17976815711712112598 13140716 1 17758951915101396131 14787075 74 18273210907031281361 14790565 3 18340778026493176232 14817 1 8830401968662029532 14955137 171 17618790158706882394 15163728 17 14474381757259022347 16752209 62 18335134344923326991 16945 1 18116975857942322020 19591789 44 18338803286576702091 20510252 161 18265328593906966698 20600515 1 17394417622488846277 2334 1 18338499855690153527 23419403 2 17202760556687149552 23493267 7 18272651238458871188 23557571 272 18199197350848432428 23558518 356 18196650911440396841 23559900 14 18272086077325143240 2748010 2 16678063330203784978 276578 36 18266747874197563629 404807 78 18041857211618487731 427121 178 18200043819692419521 4340502 62 18264501593928693233 576247 118 17765181718177644270 5845 1 17053353432126576384 6438718 38 18059858406660211407 70251023 43 17628053896131250174 7495541 125 10950607498114537461 81228 2 18266756850636669969 > <PUBCHEM_SHAPE_MULTIPOLES> 430.16 4.93 3.69 1.37 1.35 2.67 0.23 -2.52 0.13 -3.02 -1.08 0.44 -0.22 -0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 976.589 > <PUBCHEM_SHAPE_VOLUME> 224.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002075 (Oripavine)