Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
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 FDB002122 ((S)-Corydine)
10153 -OEChem-03252313243D 48 51 0 1 0 0 0 0 0999 V2000 0.8560 2.4036 -0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 3.8377 -0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 1.2698 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -0.3082 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -2.3436 -0.0368 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6575 -1.7833 0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5739 -0.2744 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -2.4904 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 0.5032 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -1.5496 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 0.3383 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0998 -0.1453 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -1.8903 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 -0.5003 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 1.7305 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 1.8845 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 -3.7450 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 2.4947 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 0.0166 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 -2.7127 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 -0.8106 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -2.1729 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 4.6873 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 1.3912 2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3261 0.1691 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -1.9210 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 -2.4121 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 -3.5552 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 -1.5009 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 -2.0085 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 0.4688 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 -0.1908 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 2.4826 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -3.8841 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 -4.3974 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 -4.1097 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 -3.7795 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 -2.8217 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 3.3379 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 4.5841 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 5.7220 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 4.4564 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 0.9492 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 0.9249 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 2.4559 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 0.9895 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 -0.6415 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 0.5423 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 39 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 38 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 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10153 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.53 10 0.27 12 0.14 13 -0.14 15 0.08 16 -0.15 17 0.27 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.28 3 -0.36 33 0.15 37 0.15 38 0.15 39 0.45 4 -0.36 5 -0.81 6 0.41 7 -0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 13 14 19 20 21 22 rings 6 5 6 7 9 10 12 rings 6 6 7 8 11 13 14 rings 6 7 9 11 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000027A900000001 > <PUBCHEM_MMFF94_ENERGY> 116.9633 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.767 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18194943186037462562 10366900 7 18272078379540871440 10411042 1 18193560188438993999 10616163 171 18410014316890894630 10906281 52 18339376162674051549 10967382 1 17977667837713902151 1100329 8 18336834199154181675 11578080 2 16986559123068248915 12011746 2 18411980251975815855 12173636 292 18049159969247848269 12403259 226 18342734092022013658 12403260 363 17905311945270394511 12553582 1 18336826506461858383 12788726 201 18260265230928171531 13140716 1 18338797926246188929 138480 1 15671540596339012341 14081887 123 18339349795199830482 14223421 5 18412259502185899042 14363568 33 17687486949235311577 14787075 74 17896325881729123562 14790565 3 17543921555818700461 14955137 171 18120671376647661739 15042514 8 18408606950560443499 15196674 1 18338237046615035070 16087824 20 18409731726129957389 16945 1 18410288073489361055 19591789 44 18194688300432705684 20510252 161 18268991973361532825 20739085 24 18123206837402468011 20905425 154 18340489958804196582 21267235 1 18337683017256277699 21796203 349 17684973388502911123 2334 1 18194683906591393583 23557571 272 18341623585678880358 23558518 356 18117287947166337259 23559900 14 18411131476333658848 23845131 108 17327752699985481561 2748010 2 18412541041729687063 283562 15 18194958548808301833 3091708 16 9206180610246241121 335352 9 18409168853111531183 3380486 145 18336840749053206827 34934 24 18408038494606966511 350125 39 18412830161832509088 3524813 1 18201432597335783218 5104073 3 18267020562040394210 59554788 170 18269838778099217972 6287921 2 17623282084385925552 81228 2 18188215303734095929 9709674 26 18196935478782855542 > <PUBCHEM_SHAPE_MULTIPOLES> 486.03 7.41 4.81 0.92 5.11 3.04 0.31 -2.66 0.39 -3.83 0 0.46 0.33 0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 1069.531 > <PUBCHEM_SHAPE_VOLUME> 262.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB002122 ((S)-Corydine)
