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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 CHEM044151: 1,1'-Spirobi(indane-5,6-diol), 3,3,3',3'-tetramethyl-
66162 -OEChem-10101915333D 49 52 0 0 0 0 0 0 0999 V2000 -2.7777 2.6760 -2.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 1.9809 2.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 1.9303 -0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 1.7566 0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.9908 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 -2.0282 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -1.6836 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -1.6665 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -1.1901 -1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -0.1296 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 -0.2134 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2547 -0.4997 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.3205 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -2.8491 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -1.2743 2.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 -0.3911 -3.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 -2.3812 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 0.9410 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 0.5640 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 0.1904 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4634 0.3419 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 1.6337 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 1.2274 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 1.2595 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 1.1164 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 -3.0432 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2629 -2.0784 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 -2.7749 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 -1.5005 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 -2.6065 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8899 -3.1376 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -3.7254 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 -0.4111 3.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.0072 3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -2.1024 3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -0.0320 -3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 -1.0084 -3.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 0.4880 -3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 -2.9589 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -3.0592 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 -2.0536 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 1.2426 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 0.6569 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 -0.1026 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2616 0.2590 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 3.0389 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 1.9416 3.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 1.5346 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 2.2431 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 46 1 0 0 0 0 2 23 1 0 0 0 0 2 47 1 0 0 0 0 3 24 1 0 0 0 0 3 48 1 0 0 0 0 4 25 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66162 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.53 10 -0.14 11 -0.14 12 -0.14 13 -0.14 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.08 3 -0.53 4 -0.53 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 49 0.45 5 0.29 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 donor 1 2 donor 1 3 donor 1 4 donor 3 8 14 15 hydrophobe 3 9 16 17 hydrophobe 5 5 6 8 10 12 rings 5 5 7 9 11 13 rings 6 10 12 18 20 22 24 rings 6 11 13 19 21 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 27 > <PUBCHEM_CONFORMER_ID> 0001027200000001 > <PUBCHEM_MMFF94_ENERGY> 97.2639 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.913 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17757306715431214637 10369192 42 17556040291797421572 11578080 2 18269016269717070056 11582403 64 17548360034924549313 11640471 11 16081669823478397191 11725454 13 18269254850850081831 12160290 23 17749402468352687035 12236239 1 16153433882155590638 12553582 1 17318485298262706515 12633257 1 17822837767049685760 12716301 132 18114194050411131627 12730499 353 17989767808732632911 12788726 201 16734701738641330443 13009979 54 16515970392547659914 13134695 92 17702379542771691630 13140716 1 17172356595311123489 133893 2 17417820495948331630 13538477 17 16588605187203696975 13583140 156 18124008351878471818 13911987 19 17702949287311199176 13965767 371 16302030464925850997 14178342 30 17603305972607484226 14468879 13 18272076240884788553 16752209 62 17676783040921206539 16945 1 17458927984177988071 17349148 13 17168415047910186935 17980427 23 17095804451078387270 18219364 16 17845657087343663224 18915476 22 17918000468205163279 19862831 5 15267052679229435681 20600515 1 18040158430828893533 21033648 29 18129931412385759464 21427221 339 16081647768868986580 21639500 275 17489871539960484498 21756936 100 17900808664357236816 22112679 90 16660933273754916279 22149856 69 17317610882583924645 22907989 373 16911138299049578532 23175994 123 17770520646074009654 23419403 2 18128841705598399574 23557571 272 18261691349086115695 23559900 14 18116167600948140750 23598291 2 15481568402967809950 238 59 17489581260095056324 25 1 17703785933891540300 3797600 57 15794306927799933157 394222 165 17345165905614174302 427121 178 18115025182718039305 469060 322 17769355447036885167 474 4 16916790733771962192 495365 180 18270397183465686711 57527295 17 17912655609159780175 5845 1 11348158368103253343 6049 1 18196963073720677367 7097593 13 15430029929155424336 7615 1 16226618514356489071 7808743 9 18113341920389123284 81228 2 18115324383262352403 9658208 31 18263660485029357331 > <PUBCHEM_SHAPE_MULTIPOLES> 491.01 7.15 2.72 2.65 0.01 0 0.32 -0.03 -3.78 -0.07 0 0.06 0 -4.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1095.175 > <PUBCHEM_SHAPE_VOLUME> 268.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044151: 1,1'-Spirobi(indane-5,6-diol), 3,3,3',3'-tetramethyl-
