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 CHEM026744: (R)-Norisocorydine
131751215 -OEChem-03252311263D 45 48 0 1 0 0 0 0 0999 V2000 -0.3224 -2.3657 0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 -3.2858 0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -1.4730 -0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 -0.3723 -0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 3.1016 0.2128 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 2.3006 -0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5100 0.8040 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 2.7349 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 0.2950 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.0616 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 1.2285 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 1.8900 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 2.6512 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 0.5176 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -1.4424 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -1.0839 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 -1.9471 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -0.2314 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 2.4642 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 0.3515 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 1.6958 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 -2.6682 1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 -4.0452 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 -1.0582 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 2.5040 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 3.7932 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 2.6313 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 1.2482 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.8429 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 3.0127 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 3.3258 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 2.7039 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.4836 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 3.5145 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 2.1541 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 -1.5671 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -3.2573 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -1.7539 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -3.2625 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 -5.0904 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 -3.6930 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -3.9830 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 -1.7830 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5469 -0.3469 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0231 -1.5955 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 36 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 35 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751215 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 11 0.14 12 -0.14 13 0.27 15 0.08 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.28 23 0.28 24 0.28 3 -0.53 30 0.36 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.36 5 -0.9 6 0.41 7 -0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 12 14 18 19 20 21 rings 6 5 6 7 9 11 13 rings 6 6 7 8 10 12 14 rings 6 7 9 10 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 39 > <PUBCHEM_CONFORMER_ID> 07DA5D2F00000001 > <PUBCHEM_MMFF94_ENERGY> 110.1802 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.844 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 16608543392425218074 10411042 1 17978791212027675983 10967382 1 18410854390802955700 1100329 8 17906173953938957265 13009979 54 17629767764175785739 13140716 1 18122339352750478944 13402501 40 17972042698162631019 138480 1 18194964028837989750 14178342 30 18196075669401149792 14223421 5 18337108973586499069 14787075 74 18263078984827562051 14790565 3 18050577532063417641 14955137 171 17548163042344512603 15196674 1 18411418388797092469 15230672 131 14012793097309104875 15442244 35 18052819148034409672 16945 1 18341324552443041284 17492 89 18340205172719151319 19591789 44 17834677475950855295 19930381 70 18410292488953183131 20028762 73 17841153573843343135 20600515 1 17410211707880066268 20691752 17 18114472149422260532 20905425 154 18271243794539434236 21197605 99 18048608315618338155 21267235 1 18412552015233666412 21634736 98 18268711597870154134 221490 88 18337397028352886827 22182313 1 18122650472282634270 2334 1 17833835249980532472 23366157 5 18187368662505750716 23559900 14 18196925574418913424 2748010 2 17401758632510741052 335352 9 18338233873114303548 34934 24 17687739446167889809 350125 39 18409449176198489476 352729 6 18192158302691930416 394222 165 18041271188568405128 474 4 18408320016532509108 5104073 3 18411698747282682633 59755656 215 18409730685940704981 7364860 26 18340204098866018324 7832392 63 17763179146525692593 9709674 26 18337676312986168131 9981440 41 18266170807145213224 > <PUBCHEM_SHAPE_MULTIPOLES> 465.45 7.19 4.45 0.88 5.71 1.84 0.17 -0.67 -0.9 -3.49 0.14 0.13 0.51 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1029.375 > <PUBCHEM_SHAPE_VOLUME> 249 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM026744: (R)-Norisocorydine
