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Showing structure for FDB000319 (delta-Viniferin)
10095474 -OEChem-10012102023D 56 60 0 1 0 0 0 0 0999 V2000 -2.5002 2.0866 -1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -3.8223 -2.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 -4.3780 1.9659 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9135 1.3416 1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5212 -2.3979 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9262 2.3142 1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 0.1499 0.0797 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9706 0.7890 -0.8156 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7004 0.9476 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 2.0337 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -1.3487 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 0.9372 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 0.7802 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 2.9795 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 1.7172 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -2.1823 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 -1.9012 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 -0.0692 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5465 2.0794 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 2.8101 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -3.2844 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -3.5655 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4694 0.0667 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 2.2153 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 1.5653 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 -4.1167 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7253 1.2090 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 0.4107 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0247 0.2532 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7919 1.3732 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5869 -1.0120 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9540 -1.1614 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1589 1.2237 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7399 -0.0435 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 0.4049 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 0.2153 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.0548 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 3.8272 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -1.7547 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 -1.2680 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0645 -0.9646 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 2.8709 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 3.5432 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2143 -0.7209 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9500 3.1090 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 2.4706 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 -5.1957 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 -0.5091 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -4.7906 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 -3.8298 2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9199 2.1907 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 2.3727 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 -1.8853 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8049 -0.1671 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8329 -3.0536 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8457 2.0271 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 21 1 0 0 0 0 2 49 1 0 0 0 0 3 22 1 0 0 0 0 3 50 1 0 0 0 0 4 27 1 0 0 0 0 4 51 1 0 0 0 0 5 32 1 0 0 0 0 5 55 1 0 0 0 0 6 33 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 20 2 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 34 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10095474 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 9 4 6 5 8 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 54 1 -0.36 10 0.08 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.18 26 -0.15 27 0.08 28 -0.18 29 0.03 3 -0.53 30 -0.15 31 -0.15 32 0.08 33 0.08 34 -0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.15 55 0.45 56 0.45 6 -0.53 7 0.29 8 0.42 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 5 1 7 8 9 10 rings 6 11 16 17 21 22 26 rings 6 12 18 19 23 24 27 rings 6 29 30 31 32 33 34 rings 6 9 10 13 14 15 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 100 > <PUBCHEM_CONFORMER_ID> 009A0B7200000001 > <PUBCHEM_MMFF94_ENERGY> 106.1609 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.925 > <PUBCHEM_SHAPE_FINGERPRINT> 10305334 12 18261395576364412747 11387372 6 17894911836671741274 11524674 6 18131349700306198247 11578080 2 17843118370666829569 12035758 1 18335154080862184185 12107183 9 18408608084252533057 13540713 5 17973451193357610293 14400156 162 18191310381542174240 14444916 359 18336553703156292498 14705955 166 17703227300423268936 14725015 67 17976551515648050806 14856354 85 16225771804561972945 14866123 147 18334858372343379419 15021287 119 17603586361163165013 15064986 96 18270412602578043283 15274700 242 17604689120065603714 15361156 5 18041285465329638948 15849732 13 18259703393582581301 16110190 28 18335421300742537604 16994733 274 15338570323628444531 19141452 34 18410853287291759964 19315958 150 18201725037770104088 19319366 153 17240483589740599474 21049683 271 10231744575555058755 21267235 1 17894917295712467052 21403212 168 18408605830138384257 21781055 127 17985857889207704596 22122407 14 16845293890828361152 229767 44 18410013247275051007 23569917 315 18337113458255815551 3383291 50 18259705605554055699 4017518 198 18130794442908762534 4073 2 18336542833258113864 4093350 32 16486694645981512606 4408954 64 16882756567116805739 44880168 125 18341880858858022342 5028188 123 18129669746594906892 563151 248 18186241744480630467 58260988 521 17603878775853724691 5912855 24 17973171908776959100 6176135 31 18341323406673847026 6669772 16 18338516335601559615 9953998 17 18340757239795053136 999808 66 17603591815497252649 > <PUBCHEM_SHAPE_MULTIPOLES> 664.49 20.16 4.72 1.58 28.29 5.74 0.37 -7.31 -12.38 -2.77 0.86 -1.61 0.55 -0.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 1486.731 > <PUBCHEM_SHAPE_VOLUME> 352.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000319 (delta-Viniferin)