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 CHEM021417: Doxorubicinone
72401 -OEChem-10201913323D 48 51 0 1 0 0 0 0 0999 V2000 -5.4140 0.4799 1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -3.1205 0.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 2.6663 0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 -2.6776 -0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 -0.8701 -1.5462 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 1.3917 -2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 -2.1400 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 3.0280 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 -1.7662 -0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 0.0661 0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9206 -1.3634 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 1.0128 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -1.8903 0.3559 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7208 0.4613 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -0.9055 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 1.3467 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -1.3491 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 0.1261 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 0.8897 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -0.4577 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 -0.9556 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 1.8431 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1063 1.4726 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -0.0041 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 1.3466 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 -0.4628 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 2.2388 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7236 0.4298 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 1.7777 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 -2.6142 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7579 -2.0455 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8051 -1.4071 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 1.2174 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 1.9801 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -2.1410 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1039 -0.1943 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -2.9121 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 2.2065 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 1.8207 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 2.9687 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 -3.1350 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 3.2943 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 0.0828 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2336 0.8084 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3485 2.4706 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2755 -2.4024 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 -3.6518 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -2.4880 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 36 1 0 0 0 0 2 13 1 0 0 0 0 2 37 1 0 0 0 0 3 16 1 0 0 0 0 3 40 1 0 0 0 0 4 17 1 0 0 0 0 4 41 1 0 0 0 0 5 18 2 0 0 0 0 6 23 1 0 0 0 0 6 44 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 26 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72401 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.68 10 0.34 12 0.14 13 0.42 14 -0.14 15 -0.14 16 0.08 17 0.08 18 0.45 19 0.09 2 -0.68 20 0.09 21 0.4 22 0.4 23 0.34 24 0.09 25 0.09 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 0.28 36 0.4 37 0.4 4 -0.53 40 0.45 41 0.45 42 0.15 43 0.15 44 0.4 45 0.15 5 -0.57 6 -0.68 7 -0.57 8 -0.57 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 11 12 13 14 15 rings 6 14 15 16 17 19 20 rings 6 19 20 21 22 24 25 rings 6 24 25 26 27 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 81 > <PUBCHEM_CONFORMER_ID> 00011AD100000001 > <PUBCHEM_MMFF94_ENERGY> 107.8257 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.297 > <PUBCHEM_SHAPE_FINGERPRINT> 105312 117 17894901937151561815 10693767 8 17987783151511184151 10763959 59 17967814942419495044 10906281 52 18129120977478115233 11578080 2 17386558059849088215 12236239 1 17632866317403631465 12403259 415 18186523189856747669 12403260 363 18270400478143036898 12788726 201 17559974146220991336 12838862 33 18341882023189726984 13140716 1 18340781411000433707 13402501 40 18411143562344976857 13782708 43 17967540085992876611 13944108 23 17324904981970341941 14790565 3 18197232368428911745 14856354 85 14634877456965185379 15183329 4 18342176656732604525 15196674 1 18341058500994655522 17349148 13 17989494012819869890 1813 80 17386011710429594956 19958102 18 18260824843660647492 200 152 17704076204755460593 20028762 73 17988078886201635374 20511986 3 18341599456726521902 20715895 44 18260541182756722605 20775438 99 16478765234578938639 21033648 144 18410575119160032621 21033648 29 17821444656042244093 21033650 10 16298671564334978676 21267235 1 18270417030994715194 21279426 13 18408324358839436534 21315764 371 14979954766000589590 21521239 73 18059277851751596559 21857420 4 13209421800061873493 21859007 373 17823397328685244076 22393880 68 18335409193282373623 23402539 116 17846503638261845257 23559900 14 18341052999421150256 23569914 152 17264970593784719444 24771293 8 17917986218400890264 3004659 81 18333739001208338870 335352 9 18340778077963029468 34797466 226 16371306496698436116 350125 39 18412271627727713296 3680242 22 18338526235701143562 4015057 19 18343299305681721609 4073 2 18189345730736974554 46194498 28 17896040026038869133 508706 21 18040988575372061189 5104073 3 18341059587727078594 5283173 99 18260825986296073221 59755656 215 18411707595526877764 9709674 26 18200046044601672566 > <PUBCHEM_SHAPE_MULTIPOLES> 564.56 13.31 3.03 1.22 1 0.62 0.58 -1.11 3.96 1.71 -0.38 -2.24 -0.34 1.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 1269.965 > <PUBCHEM_SHAPE_VOLUME> 291.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM021417: Doxorubicinone
