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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM027557: 3,5-Dihydroxy-6,7-methylenedioxyflavanone
76390859 -OEChem-03242311333D 34 37 0 1 0 0 0 0 0999 V2000 -0.6106 0.9015 -0.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 -2.5277 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 0.0873 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 2.3407 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -3.0018 -0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 -2.2099 -0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 -0.1765 0.3757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1718 -1.4502 -0.4210 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2260 -0.7170 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 0.5978 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -1.8395 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 0.2837 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -0.9646 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6036 1.6842 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 0.1282 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 1.4152 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 1.1644 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 -0.1742 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 1.4922 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5407 1.5876 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 0.2489 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 1.1298 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 -0.3394 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -1.2963 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 2.7039 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 1.5252 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 -0.8604 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -3.2782 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 1.7579 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 1.6749 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7959 2.2706 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9794 -0.1076 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 -2.8802 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5602 1.4585 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 11 2 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76390859 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 2 5 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 10 0.08 11 0.42 12 -0.14 13 0.08 14 -0.15 15 0.08 16 0.08 17 -0.15 18 -0.15 19 0.56 2 -0.68 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.15 27 0.15 28 0.4 3 -0.36 31 0.15 32 0.15 33 0.45 34 0.15 4 -0.36 5 -0.57 6 -0.53 7 0.42 8 0.34 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 3 4 15 16 19 rings 6 1 7 8 9 10 11 rings 6 12 17 18 20 21 22 rings 6 9 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 13 > <PUBCHEM_CONFORMER_ID> 048DA1CB00000001 > <PUBCHEM_MMFF94_ENERGY> 61.9902 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.017 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18187643669520729000 10411042 1 17547009624256274047 10493431 412 18339643437781993104 10967382 1 18411700963496011694 11089746 13 17346875672128628912 11471102 20 18340204098554729967 11796584 16 12823295684840148781 12236239 1 17418094295781476433 12390115 104 18126020474973569640 12403259 118 17821729476687974973 12403259 415 18188494571292801965 12507560 40 18187367606133686909 12592029 89 18408042887915009466 12788726 201 17417820487036826265 13140716 1 18410854378013201002 13402501 40 18261390023303754709 13583140 156 16733527404045366149 13631057 29 17987506191236217311 13675066 3 18113341916098813297 138480 1 17834677089045609238 14790565 3 18120380006320086828 15081414 286 18341341019580321340 15188451 53 15575005039321145617 15196674 1 18411701014703556718 15475509 35 16733261232026803658 15927050 60 18335701672156194890 1601671 61 18407760352524650348 18186145 218 18272376368661560524 200 152 18131064906010720745 20157964 124 18411697648113627205 204376 136 18412827997232119879 20645477 56 18334292089189023901 20645477 70 18341049605816841543 21033648 29 18337377297458382097 21033650 10 14979415996449378546 21236236 1 18269835479506526839 21267235 1 18339651032059846754 21421861 104 17895741904016482098 22182313 1 18269295571472542903 22854114 59 18409452475207684729 23227448 37 18411418453453470487 23402539 116 18202278126167767357 23402655 69 18201998828480759597 23559900 14 18202568393543445302 25147074 1 18270100405505000966 293599 30 18411702118926857220 335352 9 18411981356642176070 33824 294 18409449150707857818 34934 24 18410851083994317658 350125 39 18196374947201483059 3545911 37 18411141350426399712 42630746 31 18342740689081009950 4325135 7 18273213132367205239 474 4 18342176652653804547 5104073 3 18337946926375183786 542803 24 17275107227957710985 59755656 215 18411705348990034628 633830 44 17917162585011019213 69090 78 18411417328198340859 8272917 22 18270965643719392799 > <PUBCHEM_SHAPE_MULTIPOLES> 417.53 11.02 2.49 0.8 3.82 1.3 0.02 -6.08 0.82 -1.37 -0.29 0.78 -0.1 0.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 944.192 > <PUBCHEM_SHAPE_VOLUME> 216.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027557: 3,5-Dihydroxy-6,7-methylenedioxyflavanone
