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 CHEM024873: Artocarpin
5458461 -OEChem-09042103133D 60 62 0 0 0 0 0 0 0999 V2000 -0.7278 1.3792 -0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 2.5399 -1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 -1.9608 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -2.4812 0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 1.6551 2.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8571 2.6742 0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 -0.3301 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 -0.8435 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 0.9747 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 0.4502 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 -1.3210 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 -1.8704 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -0.6874 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 0.2730 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 1.9343 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 1.5819 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 1.0362 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6852 -0.0855 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0220 -0.4278 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -2.5906 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 -0.0385 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 1.6150 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 1.0095 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0324 -3.9165 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9193 0.7685 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3416 -1.5993 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 2.1651 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 1.5596 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6062 2.1374 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -4.5802 -1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -4.8675 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 3.8463 -1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -2.5240 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 -1.3814 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 2.9310 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -0.4142 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2296 -0.7450 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5141 -1.9609 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 0.2924 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 0.5662 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7087 1.6052 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9751 0.5020 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 1.1211 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 -2.4669 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3878 -1.9049 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1754 -1.3379 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -2.0827 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 2.6140 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6758 1.5356 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -5.1115 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 -3.8507 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 -5.2965 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 -4.4214 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2074 -5.3349 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 -5.6649 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 4.2896 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 3.8556 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 4.4766 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 1.2755 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0545 3.0292 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 13 1 0 0 0 0 3 47 1 0 0 0 0 4 11 2 0 0 0 0 5 22 1 0 0 0 0 5 59 1 0 0 0 0 6 29 1 0 0 0 0 6 60 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 2 0 0 0 0 10 17 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 40 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5458461 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 9 31 30 18 6 26 28 32 25 29 5 17 24 16 13 21 19 27 4 23 15 2 12 14 20 10 3 11 8 1 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.16 10 0.05 11 0.47 12 0.28 13 0.08 14 0.03 15 -0.15 16 0.08 17 0.03 18 -0.18 19 0.14 2 -0.36 20 -0.29 21 -0.29 22 0.08 23 -0.15 24 -0.28 27 -0.15 28 -0.15 29 0.08 3 -0.53 30 0.14 31 0.14 32 0.28 35 0.15 36 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 47 0.45 48 0.15 49 0.15 5 -0.53 59 0.45 6 -0.53 60 0.45 7 0.09 8 -0.12 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 3 19 25 26 hydrophobe 3 24 30 31 hydrophobe 6 1 7 8 9 10 11 rings 6 17 22 23 27 28 29 rings 6 7 9 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 72 > <PUBCHEM_CONFORMER_ID> 00534A1D00000007 > <PUBCHEM_MMFF94_ENERGY> 98.7631 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.849 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18265053720596112252 1100329 8 18408044017918844656 11135609 187 18267580213965223081 11578080 2 17916857062101189641 12107183 9 18334858290791507872 12236239 1 17987515902083406929 12403260 363 18265332992280856806 12633257 1 18334298656421009292 12788726 201 17977661244949925195 13140716 1 18260840327123315704 13540713 5 18190187965196907596 14347332 77 18195810884398358318 14790565 3 18337678525521936797 15021287 119 17167582708975451820 15439362 3 18055356829788474647 15461852 350 17561078129379057940 15775530 1 17771051985521722249 17138139 8 17914864683704311615 21033648 144 18410566323057214868 21133410 171 17330496337251710530 21236236 1 18409728495338903370 21298829 104 18267587901345545953 21307412 95 17913518795061326510 21792965 25 12831424279735395252 22311459 1 18336264540530831636 23558518 356 17897456218062525619 23559900 14 18341324565866442280 23569917 315 18410297995112799911 23576562 1 18115885138250258828 23622692 118 18266734869432113582 24771293 8 18261668299284184164 249057 3 18335421253107559276 25147074 1 18261965166742734260 3178227 256 18040726818342942496 32027 91 17700715986196322454 335352 9 18333733498970280252 38695281 34 18265896861509851085 4073 2 18272369776710142294 5028188 123 18340775932003921740 5080951 261 18196060379565385550 5104073 3 18262525904788277768 59755656 520 18410567358412611015 6058803 2 18118132587193377300 6669772 16 18268995280682160095 6691757 9 18131355185042628275 > <PUBCHEM_SHAPE_MULTIPOLES> 623.33 16.4 5.07 1.31 23.21 5.42 -0.16 -4.94 -2.79 -7.51 1.45 -0.73 -0.23 -3.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 1340.731 > <PUBCHEM_SHAPE_VOLUME> 344.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024873: Artocarpin
