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 CHEM028600: 3b-Hydroxyapotrichothecene
13995419 -OEChem-03242313103D 42 44 0 1 0 0 0 0 0999 V2000 0.0898 1.0535 -0.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -1.0663 -1.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 3.1824 0.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -0.6151 0.7809 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5735 -0.9284 0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1408 0.8112 0.1849 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0016 -1.4855 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -0.1246 -0.9378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4695 0.7425 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 -0.6805 -1.1057 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6108 -0.3951 1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -0.7323 2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -2.4251 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 1.9981 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 0.2981 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 -0.3639 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 0.1712 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 0.5597 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -2.4791 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 -1.6780 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3001 -0.6903 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 0.9300 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 1.4524 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -0.8141 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 0.6267 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 -0.9997 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -0.4817 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 -0.0613 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 -1.7553 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 -2.6190 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -2.8205 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 -3.0160 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 1.9254 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 2.1105 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 0.7103 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6447 0.2605 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 -1.3671 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 -0.4581 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 3.2235 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -0.3020 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 0.9256 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 1.3540 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13995419 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 8 29 17 30 20 25 15 3 21 22 18 4 10 11 27 28 24 14 16 31 2 6 12 7 5 32 9 19 26 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.56 10 0.28 14 0.28 15 -0.29 16 0.14 17 -0.28 18 0.14 2 -0.68 3 -0.68 35 0.15 38 0.4 39 0.4 6 0.28 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 5 1 4 5 6 8 rings 5 4 6 7 9 10 rings 6 5 8 11 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 00D58D9B00000001 > <PUBCHEM_MMFF94_ENERGY> 67.9471 > <PUBCHEM_FEATURE_SELFOVERLAP> 41.388 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18051983519181566621 10756046 5 18057320793599282671 10863032 1 17986404492472580718 10948715 1 18122330552320603008 11315181 36 18042711446338716246 12491281 212 16009326309193686405 12716301 132 17023751263149683353 12808571 1 15574719131162796066 13294875 104 18115568435645349968 13380536 243 18409450262978079255 13538477 17 15502370166664709841 13571099 22 17846494829283628879 14181834 199 17060346248960010280 14648413 74 18198059377107876148 14787075 74 13050779327646423361 14993402 34 18272092664734259327 15238133 3 17973430019538027473 15375462 478 12103556446933950470 15490181 7 18115579495323533723 15775835 57 17967527978410938087 16945 1 18411428327361542794 1813 80 17344934956769572660 18186145 218 18342449349202658813 18981168 100 18056757856572759835 20233049 118 18188200996923674388 20511035 2 16809501350958496719 20820808 20 16878231887330138422 21069387 34 17418384583646022071 21503847 285 18343584010890784337 21524375 3 17546433944145888008 23175994 123 18269010729483565070 23236772 104 13984957263189162231 23402539 116 18057896749114576630 23419403 2 17757029866097488936 23493267 7 15936418844291562737 23526113 38 18339646620453252863 25 1 18261958427733227231 2748010 2 18117563052833284847 276578 36 17167857539379168683 3060560 45 18339910546510077327 3250762 1 18051699037949229950 3286 77 17970603265394772683 495365 180 18190435261003146581 528886 8 18411140216528848150 5337951 7 18412539946486399348 53812653 166 17967807271333272329 549884 4 18409443687319566189 7364860 26 17845927545624108624 74978 22 18271806860593946991 81228 2 17913228476693711104 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.36 2.06 1.62 3.8 0.85 -0.43 0.26 2.29 -1.07 -0.47 -0.45 -0.15 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 750.859 > <PUBCHEM_SHAPE_VOLUME> 199.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM028600: 3b-Hydroxyapotrichothecene
