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Showing structure for FDB112385 (Chondroitin 6-sulfate)
5289009 -OEChem-12282205343D 54 55 0 1 0 0 0 0 0999 V2000 -6.0381 -1.6850 0.1766 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 0.7468 0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 1.4135 -0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 -1.2319 -0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 0.4660 2.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 3.5285 -0.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 1.5655 1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5965 -0.7217 1.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 -2.5311 -0.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -0.9270 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 -4.0235 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 -3.6560 -0.6051 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 4.5236 0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8213 -1.9225 -1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8320 -0.7738 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6738 -2.9889 0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 2.8376 -1.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 0.7264 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5300 2.1636 -0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1843 -0.0661 0.7861 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4892 0.0373 -0.0079 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1910 0.1249 0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9035 2.1743 -0.8965 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4013 0.1939 1.1603 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5906 -0.5726 0.5809 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1795 -1.9686 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9249 -1.9012 -0.7499 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6471 -0.6725 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -3.2665 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 3.9623 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 4.4448 -1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 0.2393 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 2.7076 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 -1.1093 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -0.3889 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 0.6749 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 1.7759 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -0.1905 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0565 -0.0080 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -2.6265 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -1.4255 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3162 -1.6323 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0688 -0.0591 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 2.4534 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 -0.1577 2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 3.5774 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 1.9292 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -1.2018 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -1.9616 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 5.4330 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 4.5186 -2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 3.7454 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 -4.9254 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6935 -2.3765 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 1 16 2 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 20 1 0 0 0 0 5 45 1 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 24 1 0 0 0 0 7 47 1 0 0 0 0 8 25 1 0 0 0 0 8 48 1 0 0 0 0 9 26 1 0 0 0 0 9 49 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 53 1 0 0 0 0 12 29 2 0 0 0 0 13 30 2 0 0 0 0 14 54 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 28 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 29 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 30 31 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5289009 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 19 9 22 3 32 28 26 15 41 29 39 31 36 23 37 16 20 12 33 11 5 21 7 35 6 24 10 14 17 25 4 8 18 40 27 30 34 2 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 1.67 10 -0.46 11 -0.65 12 -0.57 13 -0.57 14 -0.68 15 -0.65 16 -0.65 17 -0.73 18 0.28 19 0.3 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.56 24 0.28 25 0.28 26 0.28 27 0.34 28 0.28 29 0.66 3 -0.56 30 0.57 31 0.06 4 -0.56 44 0.37 45 0.4 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.68 53 0.5 54 0.5 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 24 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 29 anion 4 1 14 15 16 anion 6 3 18 19 20 21 23 rings 6 4 22 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0050B43100000001 > <PUBCHEM_MMFF94_ENERGY> 67.8907 > <PUBCHEM_FEATURE_SELFOVERLAP> 122.072 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17985820661396443904 12107183 9 18269289980548503225 12403259 226 18196649601975914538 12596602 18 16487257677349953859 12623949 98 17918002637506793078 13402501 40 18411700993403430435 1361 2 18339080518141243378 15324884 4 18052503696152169464 15420108 30 17546153568907872816 15664445 248 18333732424695556803 15927050 60 17547293762634480076 1813 80 18409456860095019785 1979834 28 18341890856903233640 23557571 272 18117845400041855932 23559900 14 18411412951985232851 3380486 145 18121237393292479417 38695281 34 17760656158319568965 46194498 28 18188200031194109303 5309563 4 18411418376033107126 70251023 43 18334017207345848089 7399639 24 18270383990053744576 9709674 26 17908697329161798340 > <PUBCHEM_SHAPE_MULTIPOLES> 548.79 12.73 5.76 1.38 18.5 4 -0.09 -13.73 -1.59 -3.67 3.27 -0.66 0.03 1.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1117.845 > <PUBCHEM_SHAPE_VOLUME> 317.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB112385 (Chondroitin 6-sulfate)