Toggle navigation
Browse
Foods
Compounds
Nutrients
Contents
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 FDB002141 ((S)-Dicentrine)
630859 -OEChem-03252314003D 46 50 0 1 0 0 0 0 0999 V2000 -0.3281 -2.9849 0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -3.5916 0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 1.2717 0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -1.3521 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 2.8049 0.0441 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.3633 1.8781 -0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7436 0.3997 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 2.1667 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 0.0174 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -0.5719 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 2.3967 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1937 1.0567 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 1.2148 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -0.1292 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 -1.8939 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4681 -1.3277 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 -2.2531 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 4.1951 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 1.6707 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.9657 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 0.8124 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -0.5016 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -4.0491 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3358 1.1378 1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 -1.4020 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 2.0019 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 2.0667 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 3.1898 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 2.3359 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 3.1307 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 0.7058 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 1.1880 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -1.6337 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 4.3040 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3763 4.5929 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 4.8444 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 2.7025 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 -1.9944 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -4.5549 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 -4.7699 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 1.5450 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 0.0838 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 1.7014 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -2.1184 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8783 -0.4214 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -1.7384 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 18 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 10 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 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 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 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 630859 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 11 0.27 12 0.14 13 -0.14 15 0.08 16 -0.15 17 0.08 18 0.27 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.56 24 0.28 25 0.28 3 -0.36 33 0.15 37 0.15 38 0.15 4 -0.36 5 -0.81 6 0.41 7 -0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 1 2 15 17 23 rings 6 13 14 19 20 21 22 rings 6 5 6 7 9 11 12 rings 6 6 7 8 10 13 14 rings 6 7 9 10 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0009A04B00000002 > <PUBCHEM_MMFF94_ENERGY> 94.9729 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.996 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17903088732743584341 10319926 262 18268406059051404504 10411042 1 17832703852310511387 10616163 171 18267024032315653966 10693767 8 17697861593685388295 108634 29 18341896294511119846 10967382 1 16969418518606890251 1100329 8 17545602249435439667 11370993 70 18337383821149188093 11578080 2 16628816599490257979 12035758 1 18338243768824007155 12107183 9 18045482142193218498 12173636 292 18336824178510534581 12553582 1 17832714847537110519 12788726 201 18043817695836080426 13034934 17 17771890895555402176 13140716 1 18123748926757904369 13544592 145 18342182116168735838 138480 1 16896797965962302883 13941206 138 17971207944776448410 14081887 123 18339631356402908800 14178342 30 18334848446794848866 14223421 5 18269557311453842608 14251757 5 18265073429963488182 14363568 33 16966349248576903393 14790565 3 18339370639230928193 15042514 8 18335701710461720971 15196674 1 18412825780680731596 15927050 60 18268709403948662567 16752209 62 18337389335876523186 19591789 44 18266179418401627771 20510252 161 18341612603305099057 20642791 178 17470452828583855819 20693207 138 18058189292327407102 20775438 99 17048191324457428623 22182313 1 18059582412430639564 2334 1 18266174114391310777 23557571 272 18341338885292357044 23559900 14 18342178843757103534 238 59 17033559710566575621 2748010 2 18268143352427616051 283562 15 18340480081038993577 3091708 16 9272339315874383473 335352 9 18339362946384383678 350125 39 18193282888591923017 4409770 3 18261938739619057725 5104073 3 18342175553384822642 59755656 215 18336547106618801911 633830 44 18057032506704648869 8809292 202 18412831273986250694 9709674 26 18342458170785858110 9981440 41 18262791844762666873 > <PUBCHEM_SHAPE_MULTIPOLES> 486.03 8.61 4.55 0.94 9.29 1.29 0.2 -1.98 0.69 -4.65 -0.34 1.12 0.08 1.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 1086.823 > <PUBCHEM_SHAPE_VOLUME> 258.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB002141 ((S)-Dicentrine)