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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM018673: Aloin A
12305761 -OEChem-10091913353D 52 55 0 1 0 0 0 0 0999 V2000 2.2871 0.7419 -0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 0.9108 1.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 0.8481 3.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 2.1848 1.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 1.6570 -2.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 -2.3719 1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -0.8758 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -4.4391 0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 4.2910 -0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 0.9497 -0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0150 0.0877 -1.1476 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9677 0.5943 1.1501 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0420 1.3804 1.9021 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4007 1.2692 1.2085 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2740 1.5857 -0.2853 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4132 0.4196 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -1.3761 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -0.4303 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 1.3533 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 -2.2304 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 -1.7298 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 1.6270 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -1.8928 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -0.0760 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 -3.5665 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 1.9783 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0239 1.1290 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 -3.2253 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 -4.0598 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 3.2658 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 2.0084 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.3112 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -0.4703 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 2.4327 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 0.2604 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 2.6318 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 0.3079 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3835 1.9921 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 2.2995 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 0.5335 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 -1.2728 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 1.0528 3.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 3.0851 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0341 1.3997 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 -3.6115 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -5.0954 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 1.0852 -2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 3.5580 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 3.1937 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 -1.7245 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 -5.3107 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 4.2576 -0.1509 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 12 1 0 0 0 0 2 40 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 7 50 1 0 0 0 0 8 25 1 0 0 0 0 8 51 1 0 0 0 0 9 30 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 41 1 0 0 0 0 24 27 2 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12305761 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.56 10 0.28 11 0.29 12 0.28 13 0.28 14 0.28 15 0.28 16 -0.14 17 -0.14 18 0.09 19 0.28 2 -0.68 20 0.09 21 0.4 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.42 39 0.15 4 -0.68 40 0.4 41 0.15 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.4 5 -0.68 50 0.45 51 0.45 52 0.4 6 -0.57 7 -0.53 8 -0.53 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 1 9 donor 6 1 10 12 13 14 15 rings 6 11 16 17 18 20 21 rings 6 16 18 22 24 26 27 rings 6 17 20 23 25 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 89 > <PUBCHEM_CONFORMER_ID> 00BBC56100000001 > <PUBCHEM_MMFF94_ENERGY> 100.1157 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.413 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18198648663885094185 10930396 42 16832860784775918346 1100329 8 17336496063118338906 11578080 2 18194143836309027377 12156800 1 15794021162356928418 12160290 23 17840008968836454719 12293681 160 17545618754937008750 12788726 201 17825105067315322624 13004483 165 17260162914778632578 13134695 92 17340385057025420741 13140716 1 18044944471990026333 13681431 1 17698436624775027614 15163728 17 18262526887776820285 15230672 131 18408886236211661350 16945 1 18118673550860745071 20600515 1 16541810186847250271 20642791 239 17543374673300386790 21033648 29 18129364038310451416 22149856 69 18118140083109398489 22182313 1 18187934924511856239 22907989 373 18046336711002679782 23419403 2 18200329731328310987 23559900 14 18118967979464121687 23598288 3 17605812910868923548 3178227 256 16684021562509795529 3298306 158 18343017766306699694 35225 105 17839994649510598322 469060 322 18053932129455170887 495365 180 18124862483371629093 5265222 85 18337966692215541540 552612 73 18194423103973241657 57527295 17 17488754375743082332 5845 1 16756879098120625598 633830 44 17274830176591716928 81228 2 17407939446483603887 90316 7 17760646266798857075 9981440 41 18267843065494493713 > <PUBCHEM_SHAPE_MULTIPOLES> 564.56 7.3 4.94 2.02 1.22 4.03 0.82 -7.95 -0.88 -0.02 -0.47 -1.78 -0.86 2.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1248.979 > <PUBCHEM_SHAPE_VOLUME> 297.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018673: Aloin A
