Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM023711: 3-epi-6-Deoxocastasterone
157009754 -OEChem-03242318043D 82 85 0 1 0 0 0 0 0999 V2000 6.5369 2.8995 0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0347 0.4409 0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -1.9201 1.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5082 -1.3769 0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -0.0476 -0.1387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3107 -1.0051 -1.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8524 -1.0825 -0.9736 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4406 0.3156 -0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0166 0.3030 -0.6295 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6570 -0.8899 0.3635 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4489 0.3566 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -0.7937 0.3597 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8138 0.9168 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -2.3395 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -2.1651 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8721 -1.9283 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 -2.1757 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 1.6704 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 1.2214 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -0.1301 0.7058 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0413 -0.8347 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5145 0.0412 -2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 1.6635 -0.0267 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6113 0.5233 0.8727 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1622 -1.0705 0.6688 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7561 0.5783 2.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -0.3803 0.6104 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6786 0.8125 -0.3775 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1088 1.4502 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3131 0.3867 -1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5038 1.9104 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2369 2.6498 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 -0.6166 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -1.3711 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 0.9837 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 -1.4583 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -0.5113 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 1.0983 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 -0.5388 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 2.0015 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 0.7933 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -2.9918 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 -2.8871 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 -3.1574 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -2.0380 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 -1.5001 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 -2.8137 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 -2.8964 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -2.5478 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 1.9804 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 2.4606 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 0.9828 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0396 1.7180 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 1.9635 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 0.6329 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3455 -1.5857 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4939 -1.1681 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 -0.9264 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 0.0565 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 0.8110 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 1.6117 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 0.7423 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 -1.7376 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 -0.0939 2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 1.4381 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 0.9726 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7901 -0.0596 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2317 3.6161 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3141 -0.2694 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9770 1.5971 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 -2.4547 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8457 0.7064 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3841 -1.0575 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0683 -0.2873 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2303 1.2550 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 -0.1220 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4562 2.4518 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6404 1.0630 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7455 2.5760 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4658 3.4000 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1534 2.3447 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2146 3.1325 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 68 1 0 0 0 0 2 24 1 0 0 0 0 2 69 1 0 0 0 0 3 25 1 0 0 0 0 3 71 1 0 0 0 0 4 27 1 0 0 0 0 4 73 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 55 1 0 0 0 0 21 24 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 72 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009754 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 133 144 44 61 51 130 60 18 120 53 52 37 67 92 79 138 20 80 132 56 63 90 112 33 128 110 49 137 50 68 54 85 131 46 5 106 65 109 4 28 9 141 12 59 121 6 88 69 127 21 17 99 97 107 72 26 139 64 77 70 93 125 94 95 45 34 11 32 71 81 98 14 30 91 13 105 10 86 2 36 47 104 22 38 113 39 43 118 119 16 75 84 111 55 15 58 117 101 41 129 19 35 115 87 76 73 25 142 7 82 66 8 89 27 96 136 124 42 3 24 74 114 23 29 57 108 31 83 134 143 48 100 126 62 102 123 145 140 122 116 135 78 40 103 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 2 -0.68 23 0.28 24 0.28 25 0.28 27 0.28 3 -0.68 4 -0.68 68 0.4 69 0.4 71 0.4 73 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 acceptor 1 4 donor 3 29 31 32 hydrophobe 5 5 6 10 14 16 rings 6 5 6 7 8 11 13 rings 6 7 8 9 12 15 17 rings 6 9 12 18 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> -1 > <PUBCHEM_CONFORMER_ID> 095BC75A00000001 > <PUBCHEM_MMFF94_ENERGY> 124.3598 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.267 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18336265747326607136 10299344 5 10809345529431498465 10554248 39 18059575745760629894 10835480 77 18410009919028798361 11456790 92 18260541230592115992 11524674 6 16443062841387728554 11607047 74 12101548829640023379 11719270 70 18412262831408442042 12236239 1 18342175613683571758 12516196 113 18342461451998707225 12522641 126 15697730199025016516 12616971 3 13551475894733956875 12788726 201 17203339887930661506 12838862 33 17988347222841082656 13383665 225 17677351420013906364 13673619 4 9727626203570261287 13911987 19 17704352161337453863 13914758 101 18113336392670819521 13947920 75 16056878052612472471 14028597 1 15864343614891811009 14444916 359 13912602723544608344 14747282 305 14347175834591355688 14856354 85 12031782579126783633 15021287 119 14923946769248104111 15131766 46 17829050154551397556 15142383 8 18333729113882348148 15183329 4 18410575050931354697 18681886 176 13973671829034963587 19319366 153 18343300379861921226 19958102 18 14189582914243624229 20105231 36 12324239443368307640 20511986 3 18411414016588930995 21033648 29 18260271854226904759 21130935 74 18187082849454550227 21150785 3 14117799128475469480 21298829 104 18202285771293976433 21315759 40 12179853796943186921 21814621 53 17967538951983808499 21859007 373 18261105232100465581 23081809 10 16443355324397246878 23559900 14 17895486838150576478 23576562 1 17916575587641826661 249057 25 17313677061321595007 2838139 119 18334289860517917333 3009799 131 18060415794657202433 312425 54 17167861971722459602 3633792 109 18129946676113524634 4073 2 17895199947140802835 4093350 32 17749101150363364850 4098825 35 18409448086188873897 4169191 19 18342741802005424281 4325135 7 12031783669673677217 4340502 62 17967813860251240370 4403749 210 18270959171267689099 49967989 163 15051150399210753173 504843 32 18060416958778781767 54039377 194 10809340027694554160 563151 248 15068627106136892481 563151 97 17131000754950552667 6009941 240 17967814959403724075 6086070 43 17417518220144027475 6328613 192 18342455941734865145 6371009 1 17918277553883793864 6698420 124 18266473001756199491 999808 66 9439399147465244573 > <PUBCHEM_SHAPE_MULTIPOLES> 635.07 21.37 2.44 1.5 7.76 0.17 0.09 12.84 -1.88 0.13 0.14 1.05 0.06 1.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 1311.367 > <PUBCHEM_SHAPE_VOLUME> 361.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM023711: 3-epi-6-Deoxocastasterone
