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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 FDB016901 (Floridin)
5773 -OEChem-10012103243D 45 48 0 1 0 0 0 0 0999 V2000 0.6501 -0.9429 -0.2528 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 -1.1598 1.9333 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 3.7029 -0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 2.6984 2.2693 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0730 2.9383 0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 0.6847 -2.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 1.5310 -0.2618 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 1.2932 -0.4867 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0611 -1.0867 0.4295 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3443 0.5925 -1.1555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5108 1.6049 -1.2105 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5551 2.5559 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 1.2602 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 -0.0092 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 -1.2322 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 -0.4027 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 2.4192 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9016 0.8532 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 0.6084 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 -2.4135 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -0.3503 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -0.8256 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 -3.0854 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 -0.9687 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7836 -2.3510 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1352 -1.9436 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 -3.1265 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 -2.8447 1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 0.4725 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 1.9778 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 -1.5963 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -2.0331 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 1.3855 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 0.4447 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 -1.0780 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 0.8125 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 1.3142 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2415 -2.9389 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 0.7211 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 -4.1640 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5726 -0.3850 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 -1.9353 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4725 -2.8561 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 -4.1329 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 -3.5477 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M CHG 2 4 -1 9 1 M END > <PUBCHEM_COMPOUND_CID> 5773 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 39 13 26 10 48 43 42 35 29 25 22 34 50 44 3 56 46 11 18 23 37 28 31 41 55 49 1 8 53 9 4 17 20 19 54 40 6 14 33 5 52 12 57 30 36 27 7 38 21 45 16 47 15 24 51 32 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.45 10 0.44 11 0.28 12 0.58 13 -0.14 14 -0.28 15 0.37 16 0.63 17 1.05 18 0.57 19 0.24 2 -0.08 20 0.21 21 0.21 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.11 3 -0.57 33 0.37 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.9 6 -0.57 7 -0.39 8 -0.65 9 -0.21 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 4 5 17 anion 4 7 10 11 12 rings 5 2 22 26 27 28 rings 6 1 7 10 13 14 15 rings 6 9 20 21 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0000168D00000002 > <PUBCHEM_MMFF94_ENERGY> 69.4241 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.064 > <PUBCHEM_SHAPE_FINGERPRINT> 10622 236 18335697234816063626 12422481 6 17632579322824662574 12788726 201 18271538592562478886 12839892 36 17917717902396645071 13533116 47 18409728487022898634 13692114 37 17838897032232730037 13782708 43 16987741029686112150 13885169 86 9583517637611503791 14068700 675 18341606027847006947 14347332 77 18408882936721580015 14429115 67 18335419063090949950 146900 427 11743850169887740838 14784336 7 18339077197894367899 15183329 4 16877932863096087447 15250474 111 18335709338397588854 15420108 30 17688873038630555497 17349148 13 18340215166822640975 17857418 61 18409167714264747806 18222031 100 18408038507496941938 19958102 18 18040424508558597743 21033648 29 16199873852173608504 21458453 9 15194709285272790726 21703447 108 18269834384010687984 21728266 224 18341896290110644129 23559900 14 18337380652164794299 3004659 81 17967530190651638886 314194 84 18262246619775129458 3886686 26 17624702245698699202 437795 70 15719664368829323518 5085150 59 18130781219125970207 56633871 153 17974853865647294730 > <PUBCHEM_SHAPE_MULTIPOLES> 545.51 14.37 4.06 1.6 0.85 0.74 0.24 -13.88 -1.17 -0.54 0.66 0.82 0.28 -3.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 1154.287 > <PUBCHEM_SHAPE_VOLUME> 307.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016901 (Floridin)
