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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM024313: Muricinine
131750994 -OEChem-03242317123D 42 45 0 1 0 0 0 0 0999 V2000 -0.2957 -2.4565 -0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 -3.3391 -0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -1.6729 0.7522 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 -0.6059 0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 3.0517 -0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 2.1965 0.2682 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4766 0.7142 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 2.6538 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 0.2309 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 -0.1673 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 1.1834 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 1.7683 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 2.5675 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.3845 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 -1.5359 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 -1.1365 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -2.0145 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 -0.4020 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 2.3187 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 0.1565 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5971 1.5137 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -4.1649 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 -1.2442 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 2.3233 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 2.6156 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 3.6945 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 4.0085 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 0.7713 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3781 1.2771 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 2.5437 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 3.2662 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -1.5148 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 3.3788 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5906 1.9532 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 -2.0094 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2558 -1.7759 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -5.1898 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 -4.1517 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -3.8343 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0109 -1.8192 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4839 -1.9297 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5497 -0.4996 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 35 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 36 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 21 34 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750994 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.53 11 0.14 12 -0.14 13 0.27 15 0.08 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.28 23 0.28 27 0.36 3 -0.53 32 0.15 33 0.15 34 0.15 35 0.45 36 0.45 4 -0.36 5 -0.9 6 0.41 7 -0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 12 14 18 19 20 21 rings 6 5 6 7 9 11 13 rings 6 6 7 8 10 12 14 rings 6 7 9 10 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 127 > <PUBCHEM_CONFORMER_ID> 07DA5C5200000001 > <PUBCHEM_MMFF94_ENERGY> 97.3145 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.871 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17475481329708717224 10090160 65 18265888236709235399 10366900 7 18260842487549874858 10411042 1 18050851009362766671 10493431 412 18125437764013081376 10608611 8 18337390439846862861 10616163 171 18337675337801394409 10906281 52 18188506786222216889 10967382 1 18411139172883313836 1100329 8 16825307221339316619 11578080 2 16879614991284840078 12011746 2 18337393841302556636 12107183 9 17838628756112136961 12403259 226 18119246160216668759 12553582 1 17620485605615436966 12592029 89 18411984693093189336 12633257 1 17908430151841072297 12788726 201 17254849568161890962 12839892 36 18338780312901780536 13140716 1 18195522821088969450 138480 1 18194965141271462098 14223421 5 18409166580277311149 14787075 74 17844525715664757793 14790565 3 18265626565991192380 14844126 61 16964916018196470338 14863182 85 18190472734002058085 15042514 8 17544756089939471640 15196674 1 18411138021948246457 15442244 35 18124036723868315801 16728300 4 17607771008482737610 16945 1 18411135848641871836 17492 89 18411417268232933135 19591789 44 18339365278994840676 19930381 70 18410009905901348835 20028762 73 18057038227643213918 20681677 76 18337104549827940229 20691752 17 17531534187363258665 20775438 99 17615356513216864629 20905425 154 18267590104610111956 21197605 99 17906181998803729571 21267235 1 18411146860779600757 21285901 2 17894900850556523701 21524375 3 18129383872299728724 221490 88 18337678494549758771 23184049 29 17976821978312282898 2334 1 17762620989755858028 23366157 5 18115031801146422286 23559900 14 18122899837519454522 238 59 17975657698419617013 2748010 2 18338234860534677788 3091708 16 9258274388975627098 335352 9 17689435988499340397 33824 294 18410855503083109560 350125 39 18411704279005490600 352729 6 17977112580010010561 43471831 8 18410572920142226928 5104073 3 18410295779083008905 58807428 26 18268413810987260352 59755656 215 18409449206589990133 7364860 26 18412546474958073420 8809292 202 17831305995026434931 9709674 26 18408890607454426107 > <PUBCHEM_SHAPE_MULTIPOLES> 444.87 7.49 4.28 0.73 6.4 2.17 0.02 0.44 0.35 -3.77 0.12 0.04 0.11 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 989.951 > <PUBCHEM_SHAPE_VOLUME> 235.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024313: Muricinine
