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 CHEM018596: Oftasceine
60196279 -OEChem-10091913323D 71 75 0 1 0 0 0 0 0999 V2000 -0.5151 -0.0086 2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -3.1585 -0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 2.1078 3.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -2.1427 -0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 -3.6268 -0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5845 -0.5181 0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 3.7743 -1.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0922 -1.0566 -0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 1.7993 -2.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0752 1.5016 2.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0546 1.5628 -3.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 2.1637 -1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 1.8458 1.8834 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 0.5263 0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3949 0.1658 -0.2434 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 -0.6166 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9815 -1.5906 1.1099 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4136 -1.4035 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 0.5849 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -2.4881 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 -0.9089 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 -2.6262 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 1.7272 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -0.9340 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 -1.0605 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 1.3565 2.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 -2.6772 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 0.6878 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8192 -1.6755 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 -1.9709 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 -3.3673 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 -0.3621 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 2.9979 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6218 -2.8926 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1974 -1.1456 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 1.9591 -1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 3.1067 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6204 0.8235 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 1.7686 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5333 0.8513 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 0.0258 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4374 -0.3323 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 2.4193 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 1.3473 -2.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 1.4600 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 -2.2412 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.2601 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 0.0148 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -3.3371 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -0.1900 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 -4.3115 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 0.1796 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -1.1513 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 3.8811 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9769 -1.8460 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 -1.0828 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 2.0609 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 4.0858 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 1.0121 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9578 1.6958 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 2.4514 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 1.5924 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 -4.4370 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8944 -0.6847 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6133 -0.3041 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8916 1.6897 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3774 0.1702 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 4.1830 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0956 -1.2869 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8665 2.4363 -3.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7630 1.8838 3.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 26 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 26 2 0 0 0 0 4 30 2 0 0 0 0 5 34 1 0 0 0 0 5 63 1 0 0 0 0 6 42 1 0 0 0 0 6 69 1 0 0 0 0 7 43 1 0 0 0 0 7 68 1 0 0 0 0 8 42 2 0 0 0 0 9 43 2 0 0 0 0 10 45 1 0 0 0 0 10 71 1 0 0 0 0 11 44 1 0 0 0 0 11 70 1 0 0 0 0 12 44 2 0 0 0 0 13 45 2 0 0 0 0 14 32 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 35 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 28 2 0 0 0 0 20 27 2 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 23 33 2 0 0 0 0 24 29 2 0 0 0 0 24 48 1 0 0 0 0 25 30 1 0 0 0 0 25 32 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 36 1 0 0 0 0 28 50 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 31 34 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 37 1 0 0 0 0 33 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 38 42 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 39 43 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 40 45 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 44 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 60196279 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 28 63 33 44 6 54 51 49 52 31 23 64 58 17 50 45 62 25 55 60 59 7 56 27 9 15 30 61 42 48 47 10 34 13 11 39 57 37 38 66 4 18 3 16 65 32 41 53 40 14 46 2 21 12 35 8 20 19 43 36 24 26 5 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 58 1 -0.43 10 -0.65 11 -0.65 12 -0.57 13 -0.57 14 -0.81 15 -0.81 16 0.57 17 0.28 18 -0.14 19 -0.14 2 -0.16 20 -0.06 21 -0.29 22 0.08 23 0.09 24 -0.15 25 -0.12 26 0.63 27 -0.14 28 -0.15 29 -0.14 3 -0.57 30 0.54 31 -0.15 32 0.41 33 -0.15 34 0.08 35 0.41 36 -0.15 37 -0.15 38 0.33 39 0.33 4 -0.57 40 0.33 41 0.33 42 0.66 43 0.66 44 0.66 45 0.66 47 0.15 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.15 54 0.15 57 0.15 58 0.15 6 -0.65 63 0.45 68 0.5 69 0.5 7 -0.65 70 0.5 71 0.5 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 23 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 cation 1 15 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 13 45 anion 3 11 12 44 anion 3 6 8 42 anion 3 7 9 43 anion 5 1 16 19 23 26 rings 6 17 20 21 25 27 30 rings 6 18 22 24 29 31 34 rings 6 19 23 28 33 36 37 rings 6 2 16 17 18 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 45 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 8 > <PUBCHEM_CONFORMER_ID> 039685B700000001 > <PUBCHEM_MMFF94_ENERGY> 111.5259 > <PUBCHEM_FEATURE_SELFOVERLAP> 117.127 > <PUBCHEM_SHAPE_FINGERPRINT> 10581848 31 18270959163072718153 11135926 11 18341612590383351635 11456790 92 16950553373540185952 11513181 2 17346041039692296607 12107698 1 18187639237768087218 12422481 6 17676759946359589484 14117953 113 18411140225825255790 14294032 229 18339081476388981800 14394314 77 18265902530820170228 14790565 3 18411142445832834537 15297060 5 17988932158305181874 16112460 7 18412549773820102185 23559900 14 18059848519487195594 4173938 77 17459483302349376916 > <PUBCHEM_SHAPE_MULTIPOLES> 839.82 17.71 4.12 2.26 7.1 0.52 -0.05 -4.12 1.81 -0.7 1.37 -3.14 -1.82 -1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 1845.053 > <PUBCHEM_SHAPE_VOLUME> 450.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM018596: Oftasceine
