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 CHEM022903: Apigenin 7-O-diglucuronide
5488004 -OEChem-10012101593D 70 74 0 1 0 0 0 0 0999 V2000 -3.3463 -0.8540 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 0.4716 -0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -2.4310 -0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1947 -3.6492 0.8389 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -0.1899 -0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9115 -5.4222 1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 0.1197 2.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4378 2.7934 1.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 2.7923 -1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 -5.7984 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8281 2.3434 -3.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 -4.2075 -1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 1.6290 -2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.5094 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 3.9789 1.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 4.2741 1.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6557 -1.1034 -0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 -1.8191 0.4013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8486 -3.2071 1.0200 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3764 -0.1856 0.4875 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9224 -4.2288 0.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0295 0.8321 1.4232 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2037 -1.4304 0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0558 1.6882 0.6804 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4805 2.2431 -0.6231 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5002 -3.6898 0.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8015 1.1406 -1.4261 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3473 -4.5581 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 1.7122 -2.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 0.6231 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 0.1730 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 1.9037 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 1.0071 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 2.7399 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 2.2857 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 3.1433 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 1.3184 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 2.5627 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 0.6831 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0602 1.0197 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 -0.2572 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2996 0.4198 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 -0.8571 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4464 -0.5185 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1063 -1.8510 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 -3.1623 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 -0.9361 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -4.4946 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2704 1.4690 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 -1.3080 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9724 1.1180 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 3.0599 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 -3.6045 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 0.4081 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2659 -4.5348 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -5.2007 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3601 -0.4507 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7769 2.4304 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1652 2.0765 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -0.8139 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -6.3850 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.2397 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 2.7277 -4.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 3.1976 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 4.0936 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 1.7292 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 -0.5336 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1422 0.6884 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4626 -1.5861 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2959 -0.7523 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 55 1 0 0 0 0 5 23 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 56 1 0 0 0 0 7 22 1 0 0 0 0 7 57 1 0 0 0 0 8 24 1 0 0 0 0 8 58 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 28 1 0 0 0 0 10 61 1 0 0 0 0 11 29 1 0 0 0 0 11 63 1 0 0 0 0 12 28 2 0 0 0 0 13 29 2 0 0 0 0 14 33 1 0 0 0 0 14 37 1 0 0 0 0 15 34 1 0 0 0 0 15 65 1 0 0 0 0 16 36 2 0 0 0 0 17 44 1 0 0 0 0 17 70 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 66 1 0 0 0 0 41 43 2 0 0 0 0 41 67 1 0 0 0 0 42 44 2 0 0 0 0 42 68 1 0 0 0 0 43 44 1 0 0 0 0 43 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5488004 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 65 12 23 83 73 6 50 69 81 80 22 35 32 19 48 41 8 67 40 4 61 46 34 25 77 17 63 66 21 27 82 14 57 44 13 53 59 84 72 70 71 36 20 10 54 43 33 51 15 55 79 37 47 60 38 16 52 76 58 24 45 68 42 26 7 30 75 56 62 11 64 18 39 78 9 1 74 28 3 29 5 31 49 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 60 1 -0.56 10 -0.65 11 -0.65 12 -0.57 13 -0.57 14 -0.16 15 -0.53 16 -0.57 17 -0.53 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.56 24 0.28 25 0.28 26 0.34 27 0.34 28 0.66 29 0.66 3 -0.56 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.08 35 0.09 36 0.47 37 0.05 38 -0.14 39 0.03 4 -0.68 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 0.08 5 -0.36 55 0.4 56 0.4 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.15 61 0.5 62 0.15 63 0.5 64 0.15 65 0.45 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.68 70 0.45 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 29 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 10 12 28 anion 3 11 13 29 anion 6 14 33 35 36 37 38 rings 6 2 20 22 24 25 27 rings 6 3 18 19 21 23 26 rings 6 30 31 32 33 34 35 rings 6 39 40 41 42 43 44 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 21 > <PUBCHEM_CONFORMER_ID> 0053BD8400000002 > <PUBCHEM_MMFF94_ENERGY> 134.1418 > <PUBCHEM_FEATURE_SELFOVERLAP> 147.505 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18194968667735732608 10165383 225 18261392209858761845 10290309 65 18189616051394005858 10864689 126 18411985737656958890 11135926 11 18339644438783933001 11763389 116 18338798905926273086 11991303 11 18113901584581403558 12202916 173 18060416881658358342 12440605 4 17767131899608159921 12633046 712 18197777923754435708 12643181 29 18410009945188953410 14279260 333 18059577923309438068 14415360 78 18337106762237328965 14856354 85 16226055517432682665 15230672 131 18261105254350839738 15361156 5 17752491121137551338 15392192 29 18272100405177982148 15439362 3 18194401096428363081 16112460 7 18271252599258950912 18603816 31 17560794446794198254 19311894 1 18339922748221755233 23559900 14 18270676584611711536 32027 91 18271806861169317672 3383291 50 18413951689810706898 397638 26 18408884036428471050 4015057 19 17773868873560147104 4144715 1 18122909987054494856 4394409 98 18335988588686495396 513202 73 18044100287156745651 5265222 85 18187376470967330860 563151 40 17821443560651523698 6009941 240 18411702102036924066 6371380 46 18341894095640968376 6698420 124 18343024385015281817 > <PUBCHEM_SHAPE_MULTIPOLES> 805.72 20.38 6.55 1.82 35.12 9.49 1.21 -8.87 2.19 -4.82 -1.06 -3.26 -1.2 4.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1766.225 > <PUBCHEM_SHAPE_VOLUME> 427.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM022903: Apigenin 7-O-diglucuronide
