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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D2694: Calcidiol
5283731 -OEChem-03122000273D 73 75 0 1 0 0 0 0 0999 V2000 8.0473 -2.5448 -0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9060 -0.9022 -2.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 1.4921 0.2510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1731 0.6854 0.4762 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0821 0.3345 -0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7076 -0.5828 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 -0.7488 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 2.5162 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.4103 1.1900 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4891 0.8177 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 2.2253 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 2.5123 -1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 2.1320 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 0.5137 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 2.7013 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 0.1615 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 -0.0945 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -1.0033 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 0.6402 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9900 -1.7287 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0299 -0.0162 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4181 0.4941 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6098 -0.7582 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 -2.6751 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9811 -1.2837 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3250 -0.5910 -0.7481 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8748 -2.3677 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3027 -1.8666 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2265 -1.4732 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 0.3676 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -0.0769 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -1.4594 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 -0.4965 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -1.7509 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3813 -0.6143 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 2.3261 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 3.5338 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 1.7030 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 1.5560 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 2.6730 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 3.0438 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 1.8014 -2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3813 3.4959 -2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 2.9336 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 2.0837 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2723 -0.2965 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 1.0994 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 3.4849 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 3.1174 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 2.5309 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 -0.8052 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 -0.6831 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 0.7066 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1044 -0.4152 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0134 -1.7569 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 1.5805 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3657 1.3371 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8666 0.8713 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1692 -1.2990 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 -0.1434 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3288 -0.0949 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2119 -2.1374 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -3.2853 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 -3.3774 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3512 -0.2150 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4475 -2.7402 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9140 -3.2280 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4784 -2.9979 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8734 -2.6571 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7852 -1.6724 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 -2.4301 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -0.6861 2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9617 -1.1292 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 68 1 0 0 0 0 2 26 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283731 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 4 9 7 12 8 13 3 6 2 11 10 5 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 20 0.28 21 -0.14 22 0.14 25 -0.14 26 0.28 27 0.14 29 -0.3 5 0.14 51 0.15 56 0.15 68 0.4 71 0.15 72 0.15 73 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 23 24 hydrophobe 4 9 14 17 18 hydrophobe 5 3 4 5 6 7 rings 6 21 22 25 26 27 28 rings 6 3 5 8 10 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509F9300000001 > <PUBCHEM_MMFF94_ENERGY> 88.8582 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.817 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 12679456508626771314 10076449 9 18343027684019039182 10319688 67 12535339091320204654 11393246 34 18410856542697544071 117089 54 17842850923866100102 12236239 1 18341890853299440321 13533116 47 17775563157265852904 13617811 41 17530683200276746228 13673619 4 18341894074255913024 13685833 64 18131632258490087554 13782708 43 18342735225850902324 14028597 1 14692579784083752990 14117953 113 18186791501281221703 14251764 30 18413672417803948610 14556957 393 15574720136248675334 14767858 380 16732986410043753498 14849402 71 10665235843209385839 14904525 67 10737822294045927191 14955137 171 18341331170977601608 15131766 46 16556190579400588280 15352257 5 18343585144377191070 15510800 12 18409175428311179651 16994733 274 11674880013063824276 2026 5 18271526399088022654 20554085 129 9367344812932818644 21130935 74 18199187463738726315 21267235 1 18186803604335251977 21315759 40 17131831001713527371 21424621 283 10015586107638935765 21585481 104 15213850502912155254 21682296 61 18342742896657335290 23522609 53 17241619303637559876 23559900 14 17969495099872638737 23569943 247 18196374719373986586 23576562 1 16443918305101300415 3004659 81 17168137975179781777 335352 9 17894343381461172629 4107672 100 17677328304014784581 4340502 62 16056883562844666261 437815 12 18411421712948500329 46194498 28 18333732421482349036 474113 269 17632852023968754869 504579 68 17095242518557630174 5104073 3 14763762244417254530 5265222 85 14201404897704123649 5385378 56 11959741455740024452 563151 248 16415473865664108598 59755656 215 18113896039794734578 9831232 110 18410855430665083142 9896288 288 17559403444015176281 > <PUBCHEM_SHAPE_MULTIPOLES> 585.07 22.5 2.96 1.61 2.61 0.32 -0.16 -21.11 -6.44 2.46 -0.57 0.33 0.07 2.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 1201.116 > <PUBCHEM_SHAPE_VOLUME> 337.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2694: Calcidiol