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Showing structure for CHEM044520: ß-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate)
236623 -OEChem-10101915503D 46 48 0 1 0 0 0 0 0999 V2000 -1.7786 -1.8985 -0.2124 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 1.7106 0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 1.6883 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 -1.1470 -0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 -1.6893 1.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 -0.9641 -0.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 -2.5998 1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 -2.6087 -1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 0.4104 0.4436 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4313 0.5819 0.6593 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8663 -0.5127 -0.7697 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0215 -0.7043 0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5926 2.5057 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -1.5901 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 3.6260 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 3.0735 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 -2.9005 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 -0.7421 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 -0.3021 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 -0.2931 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 0.6119 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 0.6207 1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 1.0733 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2826 2.0502 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -0.0039 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 0.8108 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6564 0.0539 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 -0.5295 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 -2.2350 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 -2.2285 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 4.2675 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 3.2162 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 4.2387 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 3.6879 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 2.2669 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 3.6722 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -3.5894 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -2.7259 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 -3.3665 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 -0.6422 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 -0.6249 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3652 0.9600 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 0.9758 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8978 3.0730 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0453 1.9145 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7815 1.9208 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 236623 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 14 102 55 45 4 88 38 58 81 83 99 44 68 29 12 70 100 87 67 69 74 89 106 24 86 56 46 27 85 30 2 10 33 26 32 93 103 9 43 73 78 97 49 47 62 11 17 25 104 72 54 3 48 20 37 22 79 76 41 105 95 6 42 84 13 34 61 51 39 8 53 101 19 75 60 18 59 80 15 5 91 71 36 28 63 21 77 35 7 1 96 82 92 31 64 94 52 50 65 16 98 40 23 66 90 57 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 1.49 10 0.28 11 0.28 12 0.56 13 0.56 14 0.28 17 0.28 18 -0.01 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.14 3 -0.56 4 -0.56 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.56 6 -0.46 7 -0.65 8 -0.65 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 13 15 16 hydrophobe 5 2 3 9 10 13 rings 5 4 9 10 11 12 rings 6 18 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 00039C4F0000000E > <PUBCHEM_MMFF94_ENERGY> 58.3772 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.427 > <PUBCHEM_SHAPE_FINGERPRINT> 10763959 59 18114455653012065885 10906281 52 18187364398431511568 11370993 144 18187366536607631003 11405975 8 18408885165562096091 11545043 162 17240489087366887387 11578080 2 15865507010701508556 12107183 9 18339919299263302699 12166972 35 18201431467785790603 12403260 363 18342447175802072975 12616971 3 18202001019583831029 12633257 1 18411698764203906431 13140716 1 18410575131918554578 13583140 156 18187368748532210787 13878862 14 18263061302320851509 13911987 19 10518831544801826738 14251764 38 18341611581218738495 14466204 15 18120651331998419929 14790565 3 17758964006125917916 14848178 96 18341612671982565817 15003188 100 18336819815498826349 15042514 8 17905320729185279658 15238133 3 18334863788175488990 15295992 7 18261117374321008291 15848702 68 18411698798858978716 1601671 61 18338518642510206692 17349148 13 17775288248365794035 17818456 19 18060136509707604842 17868525 174 18335697209341198032 18335252 114 18194390110002597797 192875 21 18131071502326023033 20286276 3 18263087780567715210 20715895 44 18200031721207513441 20832881 197 18114461137711923466 21033648 144 18338503257262093557 21033648 29 17603850205446578357 21033650 10 15697181585324106483 21065198 57 18334859467111594899 21315763 76 18200870657301413729 21421861 104 18041264501456701962 21475661 188 18335707079582394901 21503847 285 18333734628082409496 21860390 5 18202008702668479116 21864079 5 18128541654909024933 22393880 68 17985836066805453676 22749437 52 18271810172098238649 22950370 63 10809346624880287071 23559900 14 18059867151081926534 2838139 119 18265042554161184333 338550 245 18268157470007074585 345986 75 17681537153027040754 3680242 22 18339928099956773217 3737641 26 7853579045165915097 474 4 18343305830116715499 5104073 3 18335980951965890739 543358 83 18411419535927465174 57724786 102 18259710007821797765 5895379 119 17274559636675523696 6328613 192 18340774827490847172 6913067 236 11311767341816085090 8509985 295 18336262340932433218 9971528 1 17989209192533445910 9981440 41 17762887067591214002 > <PUBCHEM_SHAPE_MULTIPOLES> 456.67 12.41 3.73 1.29 11.27 1.52 0.1 3.02 -2.19 -3.92 0.05 0.43 0.04 -1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 951.959 > <PUBCHEM_SHAPE_VOLUME> 264.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044520: ß-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate)
