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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM028126: 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one
131751512 -OEChem-03252313193D 55 58 0 1 0 0 0 0 0999 V2000 -2.4080 0.2608 0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 -2.5946 -0.8044 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 -1.7062 -1.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 1.4234 -0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 -3.1058 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 -1.3738 -1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 3.5739 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -1.0379 0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0458 -2.1105 0.4351 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2361 -1.2642 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -1.3254 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 0.0310 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0535 -0.0010 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 -2.3700 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 1.0096 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 -1.7765 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 -0.8306 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 0.5353 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 2.4617 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 -1.2637 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 3.0273 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 3.2774 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 -1.5614 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2849 -1.2479 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 2.7947 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 2.9984 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 -1.6114 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 0.2362 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9609 3.5511 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 -1.0905 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -2.9394 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9634 -0.2393 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 0.7095 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3490 0.4853 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9437 -2.6053 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -2.0724 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 -3.3046 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 2.5116 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 4.0704 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7173 -2.6258 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 -0.9908 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 4.3551 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -3.2595 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 -1.8336 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 3.6227 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 2.0014 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1433 -2.6760 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2672 -1.4075 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9873 -1.0385 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 0.5099 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4856 0.4797 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 0.8710 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 2.9649 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 3.5233 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 4.5905 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 16 1 0 0 0 0 5 43 1 0 0 0 0 6 20 2 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751512 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 40 43 29 9 61 2 26 41 55 45 30 27 11 44 49 54 14 19 18 42 46 16 71 33 48 51 12 21 32 65 3 7 24 28 75 39 31 37 34 22 17 73 4 23 25 20 36 72 5 13 74 6 35 76 66 15 56 47 63 8 69 10 60 62 52 57 58 70 64 50 68 59 53 67 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 0.28 11 -0.14 12 0.08 15 0.03 16 0.08 17 0.09 18 0.08 19 -0.17 2 -0.28 20 0.42 21 0.14 22 -0.14 23 0.06 25 0.71 3 -0.28 4 -0.23 42 0.15 43 0.45 5 -0.53 6 -0.57 7 -0.57 8 0.28 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 29 hydrophobe 1 5 donor 1 6 acceptor 1 7 acceptor 3 10 13 14 hydrophobe 3 24 27 28 hydrophobe 5 1 8 9 11 12 rings 5 2 3 8 9 10 rings 6 11 12 15 16 17 18 rings 6 4 15 18 19 22 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 59 > <PUBCHEM_CONFORMER_ID> 07DA5E5800000001 > <PUBCHEM_MMFF94_ENERGY> 90.3026 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.596 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18125142855075112162 10411042 1 18410294730741761754 10906281 52 18339100227556591882 10967382 1 18123757723024739721 1100329 8 18338801083332722233 11578080 2 17560503084903369529 11963148 33 17401764619247837219 12035758 1 18194130624625771521 12166972 35 17821730537898266590 12293681 4 18261684748006706027 12403259 226 18338232781976208785 12403260 363 18409728482184534372 12553582 1 18267327398524836178 12788726 201 18410586075948697570 13140716 1 18337684125494685259 13782708 43 17677332861117945627 14466204 15 18336825282295900530 15042514 8 18193554472422403482 17349148 13 18130506439417834426 19591789 44 18411141359116853393 20642791 13 18200031733379914264 20775438 99 17767104420665330399 20905425 154 18269567185172544052 21236236 1 18338795611411797032 22182313 1 17916032265461886950 23402539 116 18342450435365758734 23419403 2 18115566262840317316 23557571 272 18200320918551110094 23558518 356 18259995880961167777 23559900 14 18339354261934241256 23566358 2 18412268341218441421 3052486 1 18263922151184245730 335352 9 18410573977241972877 3380486 145 18120109289819487664 34934 24 18120372060192154659 350125 39 18410578400404711960 3886686 26 17111546911027072354 5104073 3 18268160919055185547 5171179 24 18129924784723778840 59554788 191 18410011001160389356 > <PUBCHEM_SHAPE_MULTIPOLES> 555.72 10.74 4.62 0.94 7.13 3.88 -0.07 -5.21 1.28 -2.48 -0.17 0.32 -0.32 -0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 1206.072 > <PUBCHEM_SHAPE_VOLUME> 307.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028126: 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one
