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Showing structure for BMDB0002060 (O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose)
22833580 -OEChem-09032120153D 71 72 0 1 0 0 0 0 0999 V2000 -2.0724 -0.6050 0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -1.9829 0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 0.1837 -0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 0.3442 -1.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -3.4276 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 -4.1597 -1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 -1.1348 1.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6887 1.5020 1.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 2.1755 -1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -3.4403 0.8751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 2.0570 -0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5123 -0.5588 -2.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 0.3309 -4.7065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 3.9333 1.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3341 0.4703 3.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 2.1315 1.7288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -1.5332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3638 -2.9037 0.6205 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2916 -1.0209 0.3996 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2095 -3.8681 0.3455 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1145 -3.2285 0.7775 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2168 -0.5843 -0.3843 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4734 -0.2609 0.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4445 1.1874 0.9174 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1799 2.1462 -0.2482 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9346 1.7080 -1.0311 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8278 0.7241 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3163 -4.1085 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 1.4197 -1.2628 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6739 1.6290 1.2287 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7024 2.5565 -2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 0.5001 -2.4705 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8071 2.8372 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 1.2489 -3.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 1.5056 2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 2.2261 3.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 -1.5939 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -2.7908 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 -0.8020 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 -4.8152 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 -3.0215 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -1.5555 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 -0.4120 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 1.3013 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 3.1674 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 1.7882 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -0.0646 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -4.2885 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 -5.0707 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 2.2083 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 1.0908 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 -4.2979 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 3.6175 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 2.2432 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 2.4287 -3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -4.9576 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 0.0326 -2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5608 -2.0463 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6422 2.4277 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0860 2.4257 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3113 2.9714 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 -2.5853 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 2.6681 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 2.0499 -3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 1.6685 -3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 1.3586 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -1.1196 -2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 0.8348 -5.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7490 3.2944 3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6448 2.0846 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 1.8246 3.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 18 1 0 0 0 0 5 52 1 0 0 0 0 6 20 1 0 0 0 0 6 56 1 0 0 0 0 7 23 1 0 0 0 0 7 58 1 0 0 0 0 8 24 1 0 0 0 0 8 59 1 0 0 0 0 9 25 1 0 0 0 0 9 60 1 0 0 0 0 10 28 1 0 0 0 0 10 62 1 0 0 0 0 11 29 1 0 0 0 0 11 66 1 0 0 0 0 12 32 1 0 0 0 0 12 67 1 0 0 0 0 13 34 1 0 0 0 0 13 68 1 0 0 0 0 14 33 2 0 0 0 0 15 35 2 0 0 0 0 16 30 1 0 0 0 0 16 35 1 0 0 0 0 16 61 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 28 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 31 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 30 33 1 0 0 0 0 30 51 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22833580 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 37 18 4 8 23 43 26 15 36 34 22 46 42 27 7 47 39 9 35 38 31 21 19 40 25 30 5 11 33 12 14 32 17 28 45 20 2 13 29 44 6 16 24 10 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.57 15 -0.57 16 -0.73 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.36 32 0.28 33 0.45 34 0.28 35 0.57 36 0.06 4 -0.56 5 -0.68 52 0.4 56 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.37 62 0.4 63 0.06 66 0.4 67 0.4 68 0.4 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 27 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 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 6 2 17 18 19 20 21 rings 6 4 22 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 14 > <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> 4 > <PUBCHEM_CONFORMER_ID> 015C69AC00000001 > <PUBCHEM_MMFF94_ENERGY> 101.6358 > <PUBCHEM_FEATURE_SELFOVERLAP> 137.213 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18191331367127110325 10764073 3 17177668335831831688 11049842 53 18260834847430770398 11582403 64 17200482364631680714 12160290 23 17973722781614984559 12422481 6 17752173181782964216 12633257 1 18196076970633926161 12788726 201 17840329739065081766 140371 6 17760660165635059755 14955137 171 18053669079493021083 150020 26 18190177880291812871 15021287 119 17024561556771682288 151778 21 18189068520593983013 20764821 26 18409166623364127757 22149856 69 18336266740250406257 23419403 2 17471811890113272686 23559900 14 17970625178528946117 244849 19 17631468919285904134 376196 1 17344894429458323560 469060 322 18118686758803331851 5252454 2 18336562559525997919 5265222 85 18045240447272142588 550186 7 17407668975804092432 550186 83 16879339023068144878 > <PUBCHEM_SHAPE_MULTIPOLES> 647.84 9.66 5.29 3.35 7.75 5.49 -2.51 -6.47 2.32 -1.3 1.08 -6.15 -2.77 1.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 1316.796 > <PUBCHEM_SHAPE_VOLUME> 369 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002060 (O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose)
