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 FDB010426 (Tuberose lactone)
12980879 -OEChem-10012103103D 32 32 0 1 0 0 0 0 0999 V2000 -1.7583 -0.0401 -0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -2.1132 -1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 0.5907 0.3366 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6649 -0.5565 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -1.6851 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 1.4163 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 -1.3489 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 2.4665 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 2.5319 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 1.5618 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 0.3445 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 -0.8860 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -1.1994 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 -1.0826 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 1.2328 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 -0.8290 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 -0.3356 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -2.6541 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -1.6831 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 1.9195 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 0.7528 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 3.2143 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 3.3229 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 2.0734 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 1.3596 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4541 0.4742 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -1.7052 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 -2.2311 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 -0.5882 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -1.3712 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 -1.7377 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 -0.0557 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12980879 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 58 19 508 203 392 73 246 142 48 269 456 282 744 55 139 599 109 512 854 78 102 546 208 69 782 21 476 819 168 49 788 86 179 97 672 580 858 261 518 42 698 710 63 517 350 50 493 216 25 664 490 817 397 576 37 163 347 803 438 337 370 34 38 283 319 167 743 621 706 155 8 302 23 194 72 874 384 423 564 164 332 7 353 807 195 815 448 863 206 373 311 222 280 386 298 486 289 361 516 229 537 615 51 734 685 733 535 418 47 4 232 5 836 91 435 334 54 40 210 495 338 610 525 143 641 719 39 145 176 1 628 442 346 6 570 304 2 27 378 313 243 774 379 43 499 879 587 3 202 101 801 272 548 669 394 33 591 328 16 440 769 382 786 561 290 818 632 148 326 754 395 627 731 678 162 870 473 14 324 200 454 15 843 160 122 251 667 399 146 515 780 658 502 219 287 192 463 792 362 867 10 356 430 104 253 414 813 541 853 398 794 637 150 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 0.28 11 -0.29 12 -0.29 13 0.14 2 -0.57 22 0.15 23 0.15 26 0.15 27 0.15 3 0.28 5 0.06 6 0.14 7 0.66 8 -0.29 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 14 hydrophobe 1 2 acceptor 5 1 3 4 5 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00C6128F0000003A > <PUBCHEM_MMFF94_ENERGY> 10.36 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11086676 242 18338809943881233296 11321824 6 18266730299243772206 12202030 40 16806172205785195747 12382932 28 18129951194419321480 12696612 119 18267031728680712150 14251711 518 18269002053470408910 14817 1 15121815010135417028 15375462 189 18262532510030844264 15881359 60 18201998777199576037 16945 1 18191601764997821657 19930374 2 18124307208260884940 20606313 34 18334571304917705392 20871998 184 18196089937192517500 220403 375 17400634931168023229 22445834 79 17979933914157030961 232386 152 18335707096508757686 23419403 2 16050908834176563469 23552423 10 17978237384895404061 257057 1 18196913660216570718 2748010 2 17765451845776814989 2897 32 17908151219200391549 528862 383 18051428541056296147 58999712 64 18411696582597805984 66348 1 18340784666495803989 75552 356 18338791196464959258 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 4.6 2.76 1.25 3.24 1.29 -0.07 -2.29 1.64 -0.18 -0.23 -0.07 -0.47 -0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 543.809 > <PUBCHEM_SHAPE_VOLUME> 165.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB010426 (Tuberose lactone)