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 CHEM029639: Phytuberin
315114 -OEChem-03272311543D 47 49 0 1 0 0 0 0 0999 V2000 -3.5069 -0.0083 -0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 0.0105 1.8586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -0.3324 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 0.6413 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 0.0268 0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7181 -1.3747 -0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5733 0.8951 -0.2868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0495 0.4944 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 0.2446 -0.8200 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9123 -1.5417 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 -1.3484 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -1.1932 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 -2.5305 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 0.5581 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2633 1.5720 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 1.8972 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 1.0244 1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 1.9926 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.3214 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0596 -0.1770 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 -1.1722 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 -0.0159 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 1.5567 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 0.9135 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -0.9138 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 -2.5735 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 -2.0471 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8355 -1.5620 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 -1.9080 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 -1.3337 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -2.4888 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 -2.5159 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -3.4991 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 2.3411 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 1.3952 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 2.4846 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 2.6009 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1687 1.2348 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 2.3884 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 2.6783 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 2.0881 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -0.7400 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9726 0.8455 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 0.6919 -2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -2.1868 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -1.0064 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5159 -1.0441 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 315114 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 14 58 96 71 72 62 90 33 53 99 85 52 57 98 61 81 59 101 56 8 104 92 50 83 60 55 105 75 51 79 73 54 13 93 80 30 19 46 100 35 26 95 25 87 63 9 106 86 82 45 44 15 91 36 84 103 3 23 88 89 42 69 102 27 38 47 76 94 40 68 31 97 20 77 48 24 21 43 37 67 28 39 49 18 70 66 4 32 65 7 74 41 17 78 10 12 64 6 1 22 11 34 16 5 29 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.56 11 0.28 14 0.28 15 -0.29 17 -0.07 2 -0.36 20 0.66 21 0.06 3 -0.43 34 0.15 38 0.15 4 -0.57 5 0.28 7 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 3 14 18 19 hydrophobe 5 1 5 6 7 11 rings 5 2 5 7 15 17 rings 6 5 6 8 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0004CEEA0000000E > <PUBCHEM_MMFF94_ENERGY> 83.6162 > <PUBCHEM_FEATURE_SELFOVERLAP> 36.361 > <PUBCHEM_SHAPE_FINGERPRINT> 10948715 1 16843620283848753481 11132069 177 18131358479250973205 11315181 36 18130783486852592056 11759241 127 13686006665941579496 11961588 58 15768634358205383153 12077114 3 18040712515795476045 121448 382 15051429631770922908 12403259 415 16200435788614630282 12403814 3 18334298669384908793 12592029 89 18261391088344523603 12633257 1 18409736140301439120 12670546 56 18261100890273241332 128620 24 12607400009805256860 12932764 1 18187940511652709844 13024252 1 15791728633594409061 13224815 77 16128664063083579372 13583140 156 18041284364984561528 13675066 3 17675924266389079552 14004511 7 18410009918791441064 14142880 1 18131072602376064809 14178342 30 18060145301379117403 14289901 80 17531814683092538300 14614273 12 18342177752518815063 14955137 171 15758847454729576155 15534591 1 16414091685601902201 16945 1 18336841826425294789 17349148 13 17703501160364083324 18186145 218 17489040248876917588 18981168 100 17274281511820354086 192875 21 18201988963014909037 200 152 17458620163940344927 20510252 161 17418382423377653155 2306618 200 18412822482594559529 23402539 116 18338506530575714727 23419403 2 14185875524164490167 23557571 272 17060338569136433702 23559900 14 18264476451068537280 2748010 2 17630916874217738807 312423 11 18264220277575128652 4340502 62 18128555786269249113 45790113 50 16660944217415930381 474 4 17775013344773546369 5706482 22 18408884014790344555 6992083 37 17967817166863913799 7097593 13 18186801374936073338 74978 22 18262241130875405788 7615 1 18262240040001205076 90316 7 18333733502669492708 9981440 41 17561076973616500290 > <PUBCHEM_SHAPE_MULTIPOLES> 408.69 7.58 2.02 1.76 7.51 0.37 -0.22 -0.84 -2.17 -1.04 0.02 0.07 0.04 -0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 874.23 > <PUBCHEM_SHAPE_VOLUME> 226.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM029639: Phytuberin
