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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM024197: N-Methyl-14-O-demethylepiporphyroxine
78385284 -OEChem-03242307493D 48 52 0 1 0 0 0 0 0999 V2000 -0.2379 1.3115 -0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 0.7554 -2.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 1.7011 -0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7473 0.4452 1.0826 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9347 0.6107 0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 2.8014 0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -2.3568 -0.0448 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3244 -0.9167 0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3815 0.0182 -0.7675 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7895 -0.5596 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 0.1769 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 -2.8611 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.4880 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 -2.3092 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -0.9333 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 1.2823 -1.1904 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5354 -1.2738 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 -2.8032 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 0.7445 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 1.4255 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -0.7649 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 0.0294 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -0.9826 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 1.5755 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 0.4809 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7690 1.5035 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 0.4113 1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -0.7351 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 -0.3712 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 -3.9529 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -2.6986 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 -2.2987 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0857 -3.0083 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 2.3221 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0633 -2.0699 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 -2.5520 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 -3.8957 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -2.3875 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 2.2999 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 -1.6162 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4455 -1.5384 2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 1.4845 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5217 1.2645 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 2.4364 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 3.4411 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4195 0.5566 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1023 -0.6076 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8495 1.1370 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 25 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 20 2 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 21 2 0 0 0 0 16 34 1 0 0 0 0 17 23 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 78385284 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 7 20 21 14 9 4 12 3 18 23 5 19 13 2 10 11 16 15 6 17 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.56 10 -0.14 11 -0.14 12 0.27 13 -0.14 14 0.14 15 -0.14 16 0.7 17 -0.15 18 0.27 19 0.08 2 -0.68 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.08 26 0.56 27 0.28 3 -0.36 35 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.4 45 0.45 5 -0.36 6 -0.53 7 -0.81 8 0.41 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 5 3 4 19 22 26 rings 6 1 8 9 10 13 16 rings 6 10 13 17 19 22 23 rings 6 11 15 20 21 24 25 rings 7 7 8 9 11 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 3 > <PUBCHEM_CONFORMER_ID> 04AC108400000001 > <PUBCHEM_MMFF94_ENERGY> 94.4931 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.2 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18335134328666734616 10319926 262 17967534571259649594 10411042 1 17621044157802818862 11045977 3 18334583420856930059 11112241 14 18272644692939489409 11370993 70 18411987957305484795 11961588 58 14908175361336733138 12035758 1 17968673648474250809 12236239 1 16845573084765408405 12422481 6 18186523219446758486 12596602 18 17346882243359883235 12633257 1 18340481274981405408 12788726 201 9871208110867984014 13140716 1 18266175209644972472 13402501 40 18334017168179302560 13583140 156 17846216696139582171 13631057 29 17631438142210203263 14790565 3 17542238191074837436 17980427 23 17822582706595982607 1813 80 13262397726387255594 20600515 1 17095821966034200055 20871999 31 11671790363836049563 21033648 29 18341324574145199312 21452121 103 18337674118067807074 22122407 14 17775018881508845561 22182313 1 18115588132281213854 22224240 67 18411980269614523283 23227448 37 18271527601599068582 23559900 14 17678473969007967711 335352 9 18413672405594299902 350125 39 18334021588296762452 392239 28 18341621433662849409 4093350 32 17702673142367316487 4340502 62 18273223001611304819 474 4 18131634495492802448 495365 180 18271238327256816067 5104073 3 18265323101213605488 5265222 85 18191881213662780452 59755656 215 18335709286852745710 59755656 520 18131066043728707326 > <PUBCHEM_SHAPE_MULTIPOLES> 515.45 12.37 2.59 1.43 2.7 1.22 0.06 -6.84 -5.64 0.98 0.44 -0.56 0.1 1.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 1146.981 > <PUBCHEM_SHAPE_VOLUME> 271.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024197: N-Methyl-14-O-demethylepiporphyroxine
