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Showing structure for CHEM006423: MENTHYL PYRROLIDONECARBOXYLATE
14504096 -OEChem-10091915593D 44 45 0 1 0 0 0 0 0999 V2000 -0.0418 -1.0046 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -0.4763 -1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 0.4677 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -1.1058 -0.3261 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -0.3984 0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0646 -0.1059 -0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4394 0.6353 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 2.3559 -0.4369 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5832 1.3295 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 2.0641 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 -1.8137 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 3.7747 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 -2.1246 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -1.9735 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 -1.2645 0.3983 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1637 -0.8659 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -0.3178 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 0.7664 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 0.0573 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 -0.3324 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -0.2316 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 0.4901 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7598 0.5711 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 2.2820 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 1.5535 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 1.4488 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 2.7676 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 2.2184 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 -2.5381 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 3.9117 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 3.9961 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 4.5108 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9767 -1.5854 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 -3.1928 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 -1.8940 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 -1.3402 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 -3.0056 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -1.8223 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 -2.3123 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 -0.8473 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 0.0985 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 1.1487 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 1.5896 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -1.7509 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14504096 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 56 12 37 21 29 63 45 58 28 51 65 54 50 18 35 49 40 38 59 44 41 33 61 8 32 48 66 47 27 53 39 43 68 55 57 16 24 62 3 60 15 26 31 22 19 2 13 20 30 34 52 23 5 25 64 14 7 46 67 6 10 17 36 42 4 11 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 15 0.36 16 0.66 18 0.06 19 0.57 2 -0.57 3 -0.57 4 -0.73 44 0.37 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 donor 3 11 13 14 hydrophobe 5 4 15 17 18 19 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00DD50A000000001 > <PUBCHEM_MMFF94_ENERGY> 42.3363 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18130496453486755553 10498660 4 18408878521342595524 10608611 8 18270394971689190096 10670039 82 18262247715889134916 10989021 7 18266178520975099929 11132069 177 17988070196822833874 11265709 11 18339079423478743535 11370993 144 17560536001173892779 11552529 35 17775282794137304947 11615757 297 16128369397940646907 12173636 292 18049437050563094949 12500047 106 18048875199878110420 12553582 1 18265610056089030995 12633257 1 18270956830446644824 12670545 47 17988064639245896737 12788726 201 18263348236316623665 13083527 12 17909535496314160407 13140716 1 18410019857604655713 13583140 156 17915714545520045794 14081887 123 18338505365969612344 14289901 80 18334575716118306434 14787075 74 17752206351372493506 16945 1 18191881037083713797 17357779 13 18128794495765911325 200 152 17603581975801062611 20510252 161 18410577266685989131 21041028 32 18265063599252572913 21524375 3 17617651056349828261 22112679 90 18337689597499077069 23402539 116 18408320012242920582 23419403 2 17755270673252275829 23503958 25 18272923934580568552 23557571 272 18342745112934209077 23559900 14 18267303136618435190 23598294 1 18336255782501528803 312423 11 18114457882147623458 34934 24 18335417925124836331 5104073 3 18411696557107688162 5283173 99 18189877778596023005 6049 1 17988374654296120030 7097593 13 17610321771815830370 7808743 9 18337394821061956760 81228 2 18338807706514469241 9709674 26 18198061369978437767 9925002 15 17196556119803328062 > <PUBCHEM_SHAPE_MULTIPOLES> 368.42 8.29 3 1.14 6.82 2.71 -0.01 -2.35 0.74 -3.61 -0.14 0.16 -0.37 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 752.77 > <PUBCHEM_SHAPE_VOLUME> 213 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006423: MENTHYL PYRROLIDONECARBOXYLATE
