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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM041857: 16, 17-dihydro-16α, 17-dihydroxy GA9
46173150 -OEChem-03262312183D 50 54 0 1 0 0 0 0 0999 V2000 1.9211 1.7630 -0.9672 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 -1.3990 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 1.2986 -1.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 -2.8193 -0.9692 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7760 -3.3481 1.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1047 0.9271 -1.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 -0.2985 0.3598 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4115 1.1355 -0.1622 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1173 1.1104 0.0182 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3966 -0.3431 -0.3241 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4547 -1.0962 0.5912 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7662 -0.1762 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -0.9194 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 0.5278 0.9663 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9091 -0.3153 -0.3209 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2163 -0.3069 -0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1569 2.2944 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 1.5443 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 2.0139 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 -0.1115 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 1.2154 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 0.9793 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 -2.5650 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -1.5198 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 0.4086 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 1.2165 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -0.5361 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7627 -1.0084 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 -1.1651 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 0.3905 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -2.0009 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -0.7278 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 0.4557 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 2.5143 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 3.2134 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 1.0875 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 2.6306 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 2.5772 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 2.4486 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -0.9371 1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -0.1337 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 1.2094 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 2.0197 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -1.6356 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.4103 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -2.4450 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 1.2195 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0325 -0.2942 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 -1.9583 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4906 1.3734 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 49 1 0 0 0 0 3 22 2 0 0 0 0 4 23 1 0 0 0 0 5 23 2 0 0 0 0 6 25 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M CHG 1 4 -1 M END > <PUBCHEM_COMPOUND_CID> 46173150 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.43 11 -0.11 15 0.06 16 0.28 2 -0.68 22 0.66 23 0.91 25 0.28 3 -0.57 4 -0.9 49 0.4 5 -0.9 50 0.4 6 -0.68 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 3 4 5 23 anion 5 7 8 9 10 11 rings 8 1 9 10 15 18 20 21 22 rings 8 7 8 12 13 14 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 02C08BDE00000001 > <PUBCHEM_MMFF94_ENERGY> 124.9409 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.077 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18408606989035892181 10646746 165 18271517624395295192 10863032 1 17775287123131646848 10948715 1 17023755653054541756 12011746 2 18201994465464029808 12035759 4 18270393898132080135 12553582 1 18271255987951730385 12592029 89 18260543429298885907 12730499 353 18186805751855900971 13140716 1 18339361971622103363 13224815 77 18410014342454931113 133893 2 18117283549178147531 13538477 17 18043252547043928642 14178342 30 18266171730204810304 14223421 5 18271805670909014171 15209289 33 18272661125288827434 15238133 3 16371554882936330212 15309172 13 18334022717213648128 16752209 62 18411984641527538936 16945 1 18337116669909281280 17349148 13 18188194425829375065 18186145 218 18060143184107738737 192875 21 18334569127264291448 19862831 5 18202279204309748453 200 152 18131341995535704437 20645476 183 17677898022572490730 20691752 17 18343024410410415648 20905425 154 17981610364346601510 21501502 16 18052255098980564073 22393880 68 18342165632063226487 2334 1 18195246852191916259 23402539 116 18057865008810263340 23419403 2 16253851385851493620 23493267 7 17313109669596347297 23559900 14 18334853888159723202 238 59 18341619225886115342 2748010 2 18267591392968529283 296302 2 16298386876838515045 3286 77 18060414690687005260 4280585 95 17478902579913232718 474 4 18187650167531349635 633830 44 18267042594816219332 7364860 26 18056193579279628699 81228 2 17692534824282827098 > <PUBCHEM_SHAPE_MULTIPOLES> 479.27 7.17 2.64 1.52 3.4 1.49 -0.03 -1.29 -2.31 -0.51 0.41 -0.56 -0.27 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1071.542 > <PUBCHEM_SHAPE_VOLUME> 255.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041857: 16, 17-dihydro-16α, 17-dihydroxy GA9
