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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM042413: taxa-4(20),11-dien-5α-ol
22239689 -OEChem-03262312093D 53 55 0 1 0 0 0 0 0999 V2000 -4.5208 1.2202 -0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -1.2677 0.3216 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8419 0.2794 0.0617 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3487 1.0672 -1.3064 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3239 -0.1187 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 0.6874 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 -2.2271 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 -1.7794 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -0.5909 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -1.9794 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 2.2219 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 1.0358 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 -0.9521 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -1.4795 1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 0.5229 -0.6854 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2094 1.8011 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 0.3125 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 -1.1520 -2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 0.3286 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 0.0055 2.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 2.0645 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 0.6532 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 1.4638 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -0.0743 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 1.5852 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 -2.3332 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -3.2399 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -2.8206 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 -1.7884 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 -2.7097 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -2.2317 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 2.8698 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 2.8666 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -1.3377 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 -1.0778 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 -0.8987 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 -2.5324 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -1.1866 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 0.6601 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 2.3213 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 2.1814 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 -0.7555 -3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 -2.0805 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -1.4033 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 0.8040 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 1.0386 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 -0.5379 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 0.5826 3.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 -1.0424 3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 0.2826 3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 2.6077 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 2.3932 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1736 0.8530 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 53 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22239689 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 2 3 4 9 8 10 7 6 17 11 5 13 15 12 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.14 12 -0.28 15 0.42 16 0.14 17 -0.28 20 0.14 21 -0.3 3 0.14 5 0.14 51 0.15 52 0.15 53 0.4 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 3 5 18 19 hydrophobe 6 2 3 8 12 13 15 rings 6 4 5 9 11 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 015359C900000001 > <PUBCHEM_MMFF94_ENERGY> 89.6041 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17561363984747500693 10863032 1 18338529577238219534 10948715 1 18125993004457676976 11086676 242 17096347480773133272 11640471 11 17604427538886543510 12011746 2 18336817603078744606 12491281 212 18339652135486341587 128993 33 18268174065411825833 13172582 1 17967522459187883313 13224815 77 18334858376616740899 13538477 17 17313386772206627690 13583140 156 16298386907435880065 14251745 187 18342466919518221572 144361 1 18113626689578849642 14817 1 15800126462683562882 15775835 57 17894351081203488653 15852999 172 17773866661693940466 15881359 60 17607209170050190791 16752209 62 18115590486356015971 16945 1 18411413982329062019 17980427 23 17981291742082138544 1813 80 16807556281157328058 18186145 218 18271805692653051309 18981168 100 18189353383946494835 20691752 17 17822003212265097135 23419403 2 13751056213561585980 23493267 7 17604158124078000586 23526113 38 18129395816846378836 23557571 272 17844797265114426635 23559900 14 18131068242504049236 238 59 17917714625293867278 2748010 2 18191883416010149791 3286 77 17986374612485641074 495365 180 17489010609444679909 5262128 65 17987819473748698277 5845 1 17390757030721458034 74978 22 17822297945457749373 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 5.79 2.31 1.98 3.51 0.01 0.72 -1.26 -1.19 0.39 0.23 -1.59 0.17 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 885.601 > <PUBCHEM_SHAPE_VOLUME> 240.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042413: taxa-4(20),11-dien-5α-ol
