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Showing structure for CHEM045062: Carbamic acid, [(1S,2R)-2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester
10279676 -OEChem-10101916083D 71 72 0 1 0 0 0 0 0999 V2000 2.7012 0.5150 2.0155 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 2.3536 1.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -0.5216 2.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 1.2765 2.8428 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 1.1044 -1.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 0.8936 0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0190 -1.5415 -2.6474 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5038 -3.1185 -2.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 1.5964 1.1312 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.3338 0.4330 -0.3189 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 -2.0673 -2.3038 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6950 1.0341 1.4193 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8095 0.0593 0.9795 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4949 1.0327 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 2.6485 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 3.9282 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 -1.4126 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 -2.4040 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 4.9678 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 4.5336 1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 -0.2494 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 0.8167 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 1.5210 -2.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 -2.8316 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9783 -2.8932 2.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 0.3171 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 -1.4183 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6222 -0.2851 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -2.0207 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1103 -3.7482 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 -3.8098 2.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4863 2.7896 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1268 1.7977 -3.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1170 0.3944 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 -1.4541 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5956 -4.2372 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 0.7631 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 0.1573 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2519 1.5884 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 0.0228 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 2.2621 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3187 2.9028 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 3.6906 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 -1.6266 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -1.6055 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 0.4023 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 5.2868 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 5.8546 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 4.5569 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1977 4.8554 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 5.4098 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 3.8237 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 2.5919 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -2.4597 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -2.5657 3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 1.2278 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 -1.8773 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5601 0.1846 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -2.9304 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5514 -4.0808 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 -4.1900 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 3.2933 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 3.4940 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 2.6222 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1072 2.1227 -4.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 2.5725 -3.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 0.9018 -4.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7236 -0.5746 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3588 0.2985 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0750 0.5578 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 -4.9506 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 53 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 22 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 46 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 30 1 0 0 0 0 24 54 1 0 0 0 0 25 31 2 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 35 2 0 0 0 0 28 58 1 0 0 0 0 29 35 1 0 0 0 0 29 59 1 0 0 0 0 30 36 2 0 0 0 0 30 60 1 0 0 0 0 31 36 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 36 71 1 0 0 0 0 M CHG 2 7 -1 11 1 M END > <PUBCHEM_COMPOUND_CID> 10279676 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 95 111 32 109 79 130 137 112 64 7 87 28 93 31 78 19 102 143 85 35 97 30 92 89 18 40 4 122 105 117 55 81 71 16 140 127 50 115 14 126 58 69 38 131 15 74 116 118 114 110 70 108 37 44 13 134 42 123 62 20 52 101 142 124 125 33 23 43 56 100 77 63 83 128 138 103 51 66 17 24 65 11 46 45 113 61 29 96 3 75 98 34 76 6 59 36 57 82 8 88 39 22 139 133 91 104 67 53 21 86 49 141 107 10 47 121 136 27 48 12 84 54 120 9 26 68 129 90 25 73 106 119 132 94 2 41 135 60 5 72 99 80 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 1.45 10 -0.73 11 0.91 12 0.28 13 0.3 14 0.36 15 0.36 17 0.14 18 -0.14 2 -0.68 21 -0.01 22 0.78 23 0.28 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 35 0.13 36 -0.15 4 -0.65 46 0.37 5 -0.43 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.52 71 0.15 8 -0.52 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 3 16 19 20 hydrophobe 4 23 32 33 34 hydrophobe 6 18 24 25 30 31 36 rings 6 21 26 27 28 29 35 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 009CDAFC00000001 > <PUBCHEM_MMFF94_ENERGY> 82.2523 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.076 > <PUBCHEM_SHAPE_FINGERPRINT> 11991303 11 17894624834842221071 12633046 712 18270977811341006997 13540713 4 18265886041912642161 1361 87 18343028765628709294 13690498 29 18188784953657527603 14068700 686 17612304556569448053 14202776 33 16732984211479791463 15392192 29 18057908873627911452 15448158 91 18121793982526436082 15484559 13 17904730351523201135 15510800 12 18060700568390920306 16628084 112 17619077135578546171 21307412 95 18270408187166572630 22393880 68 18114736139687082944 23559900 14 18342451577600018064 24180151 248 17899428763767162901 4015057 19 18130496514064892161 437795 70 18128248987279826189 46194498 28 18193844975204138186 613672 6 18271800212285142984 > <PUBCHEM_SHAPE_MULTIPOLES> 688.68 15.23 6.09 3.04 3.97 1.81 -1.55 -6.79 -12.83 -3.48 0.52 0.82 -0.26 8.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 1404.984 > <PUBCHEM_SHAPE_VOLUME> 401.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045062: Carbamic acid, [(1S,2R)-2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester
