Toggle navigation
Cannabis Database
Browse
Compounds
Protein Targets
Cannabis Cultivars
Pathways
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About Cannabis Compound Database
Statistics
FAIR Compliance
API Information
Wishart Research Group
Contact Us
Search
Showing structure for CDB000792 (quercetin-o-glucoside)
57497930 -OEChem-12282220293D 53 56 0 1 0 0 0 0 0999 V2000 1.1408 2.4293 -0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 0.3034 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 1.0563 1.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 3.8012 1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 1.1605 -1.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 4.6830 0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 -1.7075 0.4131 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6052 1.8909 -1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 2.3435 -1.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5552 -1.0457 1.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -4.2081 -1.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -4.9422 0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 1.6123 0.3390 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3617 3.0793 0.3556 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9279 0.7859 -0.5949 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8498 3.2014 0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4407 1.0349 -0.3119 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3764 4.6463 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -0.0930 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -1.2646 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 0.8122 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 0.3424 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 -0.8987 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 -2.2280 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 1.1235 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2280 -1.3676 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 -2.7719 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.5963 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3362 0.6526 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 -0.5904 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 -3.6839 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7919 -3.5086 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -4.0524 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 1.5762 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 3.5263 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 -0.2851 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5738 2.8409 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 0.6892 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 5.0318 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8616 5.2949 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 0.1347 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 3.6985 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 0.9711 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 5.6097 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2661 -2.3358 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -2.4946 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 -2.1792 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2350 1.2598 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 -3.7862 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 2.5690 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2489 -0.3825 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 -3.8384 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 -5.0762 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 21 2 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 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 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 32 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57497930 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 84 12 28 73 63 78 47 75 18 66 24 62 52 30 50 33 71 49 41 80 42 15 68 59 25 51 86 69 65 5 8 61 77 34 48 37 53 23 72 58 32 67 79 83 40 64 70 4 85 35 7 22 19 82 60 9 39 11 45 16 76 2 43 38 56 26 27 44 21 6 10 81 36 31 17 3 55 57 54 20 29 13 74 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.09 2 -0.36 20 0.05 21 0.47 22 0.09 23 0.08 24 0.03 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.08 32 -0.15 33 0.08 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 53 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 13 14 15 16 17 rings 6 22 23 25 26 29 30 rings 6 24 27 28 31 32 33 rings 6 7 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 162 > <PUBCHEM_CONFORMER_ID> 036D594A00000001 > <PUBCHEM_MMFF94_ENERGY> 104.5097 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.611 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18410291381890785853 10074138 170 17331664155900744641 10290309 65 18337661006007919252 11578080 2 16734376110947591063 12160290 23 17250329978038578454 12422481 6 18117813591535194058 12633257 1 17905027498429919088 12741549 16 17268318671100417578 12788726 201 17472147176087115718 12925494 130 18337383834910335609 13140716 1 18048884288645976715 13540713 4 18113614544271089037 13690498 29 7994091176477232464 140371 6 17619065028186902575 14466204 15 18410005567794989272 14856354 85 16589418899419301176 14955137 171 18268143159196844462 15230672 131 18191310584619388612 15775530 1 17970331643020370277 15927050 60 18267867370994347254 20028762 73 17979078502943928671 20600515 1 17320957777626853626 21033648 29 18054507181867218960 21304303 172 17548127840602747767 22182313 1 17894344454950101207 22956985 138 17822562811912621106 23559900 14 17968382226284730391 238918 7 18046360878789558875 3298306 158 18409167731291357183 3411729 13 18408323280618152323 376196 1 17487053620528937304 5104073 3 18263939769899704251 5265222 85 18189910893010140036 5385378 56 18411991268872729321 58807428 26 18191865832456296339 59755656 215 18334862709695618695 6823239 73 18117836603506125267 79837 15 17902795493904190939 9777508 108 17619065470447415992 9896288 288 16322320277496688817 > <PUBCHEM_SHAPE_MULTIPOLES> 608.69 9.48 6.86 1.41 14.18 1.26 -0.13 -1.79 2.44 -10.16 1.28 -0.72 0.45 1.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 1340.438 > <PUBCHEM_SHAPE_VOLUME> 323.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CDB000792 (quercetin-o-glucoside)
