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Showing structure for CHEM031333: (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol
131752255 -OEChem-03232322223D 77 80 0 1 0 0 0 0 0999 V2000 -2.6997 -0.7251 1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6503 -2.0468 0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 0.3690 2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 -0.3668 -0.2882 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1871 0.7349 0.4420 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4174 -0.3438 -0.2143 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7872 -0.1455 -1.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9186 -0.3360 0.5399 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5659 0.9359 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 -1.6821 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4201 1.2557 -0.7258 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5876 -1.5453 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 1.8777 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 1.1693 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8485 -1.2407 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 2.4003 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -0.0394 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 2.1409 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 1.3680 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -1.0566 -0.0607 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5347 -0.2176 -2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5652 -1.1135 0.6524 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1085 0.2913 0.8977 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0172 -2.5656 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 -0.5274 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 0.0562 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6565 0.5896 0.4010 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8980 -0.1286 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6904 2.1061 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 -1.6430 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2090 0.4287 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 0.4142 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -0.7669 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 -2.0026 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -2.4915 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 1.4062 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 -1.4727 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 -2.4850 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 2.5492 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 2.4838 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 1.5986 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 1.3483 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4063 -2.2415 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6224 -1.2235 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 3.3238 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 2.6035 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 0.7859 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 0.2493 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 -0.9086 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 3.0185 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 1.3173 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5199 2.3532 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 -0.8998 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 0.3984 -2.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -1.2454 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4114 0.1256 -3.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 -1.4063 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9781 0.4697 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8807 -0.9443 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -2.8043 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 -3.0560 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 -3.0315 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 -0.6392 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2768 -2.9337 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9244 1.2636 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2426 0.1664 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 0.4181 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9146 0.0362 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 2.3520 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5018 2.5736 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 2.5752 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0065 -2.1091 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7643 -2.1210 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8043 -1.8735 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -0.1369 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3631 1.4713 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2184 0.3727 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 59 1 0 0 0 0 2 22 1 0 0 0 0 2 64 1 0 0 0 0 3 23 1 0 0 0 0 3 65 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 33 1 0 0 0 0 9 18 2 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752255 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 40 70 104 131 90 116 42 108 39 13 124 55 101 106 8 48 56 32 121 117 94 23 31 135 29 129 109 57 46 18 78 95 47 49 68 123 77 126 84 51 15 128 38 21 7 44 9 127 82 114 72 125 54 62 65 100 63 6 53 85 59 118 27 103 71 26 83 36 20 98 41 28 89 113 99 91 16 119 115 22 134 132 58 112 24 105 45 111 81 52 17 75 10 50 11 87 30 136 92 93 122 66 76 96 102 107 69 110 3 64 86 73 97 12 133 37 79 25 88 2 61 34 5 19 14 67 74 4 33 137 130 60 35 120 80 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 16 0.14 18 -0.29 2 -0.68 20 0.14 22 0.28 23 0.28 25 -0.29 26 -0.29 27 0.14 3 -0.68 5 0.14 50 0.15 59 0.4 6 0.42 63 0.15 64 0.4 65 0.4 66 0.15 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 3 donor 3 28 30 31 hydrophobe 5 4 5 8 13 14 rings 6 4 5 6 9 10 12 rings 6 6 7 9 11 16 18 rings 6 7 11 15 19 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 07DA613F00000001 > <PUBCHEM_MMFF94_ENERGY> 102.6651 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.098 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18259985946416449481 10050765 1 18123471571218910474 10076449 9 18202003252872009520 10299344 5 18202565090328570290 10906281 52 18060148656096657406 11135926 11 18340196428334574566 11315181 36 17385724698928699213 11578080 2 17315614215287236293 12166972 35 17603308172010619700 12236239 1 18040992917657882402 12788726 201 17560519474107998944 13073987 5 17968094157910682394 13533116 47 17168412763620173402 13782708 43 17677323889041689410 13914758 101 10880001245975031470 14251764 18 18272651272396388990 14849402 71 18270121356350384824 14856354 85 18335703883599544191 14933364 13 18411136931617059148 15183329 4 18411127027322150518 15461852 350 13479138994872676498 17093844 174 12679453192695513749 18608769 82 18409730694198687315 19611394 137 17968950819197340498 21267235 1 18410575114759498522 21521721 280 18271525394803101408 21756936 100 16415202248481327921 21792961 116 18271521997294033224 23522609 53 17987536942347826056 23559900 14 18271230733955532200 249057 3 11600001055030330746 3383291 50 17749114421369470498 34797466 226 18202570605451830492 350125 39 18413670227154746217 4093350 32 15625952993378971926 4258327 124 16806469031929888982 4340502 62 17676206858194535074 5104073 3 18190458264177818050 59755656 215 10375879571503417896 59755656 520 15482669095648263391 999808 66 18261116283277800995 > <PUBCHEM_SHAPE_MULTIPOLES> 620.36 21.6 2.19 1.35 35.46 0.12 -0.34 -0.48 4.65 -0.26 -0.02 -2.33 0.03 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 1294.863 > <PUBCHEM_SHAPE_VOLUME> 351.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031333: (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol
