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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM023103: N-Methylporphyroxine
131750863 -OEChem-03252308413D 51 55 0 1 0 0 0 0 0999 V2000 -0.2100 -1.3706 -0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 -1.2875 -2.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 -1.6245 0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6814 0.0065 1.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9899 -0.4753 0.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 -2.5403 1.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 2.3706 -0.5071 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2574 1.0504 0.1431 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4219 -0.1166 -0.6377 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7216 0.7858 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 -0.2110 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 2.8759 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 -0.3932 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -1.4173 -0.7152 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2983 2.0882 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 0.8387 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 1.7241 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 -0.5619 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 2.5115 -1.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 -1.3387 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 0.7278 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 0.3677 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 1.5189 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -1.4313 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 -0.3992 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7303 -1.2558 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -2.4860 -2.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 0.0431 1.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 1.1064 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 0.0126 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 2.9642 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 3.9073 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -2.4044 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 2.7538 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 1.8309 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 2.6281 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 2.2800 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3142 1.8814 -2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 3.5513 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 -2.1613 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 1.5318 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 2.2453 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0214 -2.0365 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4911 -1.1958 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -2.3170 -3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 -3.3029 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 -2.7560 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 -3.1510 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4995 -0.0975 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9348 -0.4935 2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 1.1132 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 27 1 0 0 0 0 3 18 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 28 1 0 0 0 0 6 24 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 20 2 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 42 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 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750863 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 5 13 11 2 7 10 4 15 12 9 6 8 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.56 10 -0.14 11 -0.14 12 0.27 13 -0.14 14 0.7 15 0.14 16 -0.14 17 -0.15 18 0.08 19 0.27 2 -0.56 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.08 26 0.56 27 0.28 28 0.28 3 -0.36 36 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 48 0.45 5 -0.36 6 -0.53 7 -0.81 8 0.41 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 5 3 4 18 22 26 rings 6 1 8 9 10 13 14 rings 6 10 13 17 18 22 23 rings 6 11 16 20 21 24 25 rings 7 7 8 9 11 12 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 7 > <PUBCHEM_CONFORMER_ID> 07DA5BCF00000001 > <PUBCHEM_MMFF94_ENERGY> 101.4906 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.126 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 18126817556289949849 12107183 9 17832712270545814011 12236239 1 18412270557621499689 12403259 118 18411708664420366153 12403814 3 18409445847598549217 12422481 6 18196944270612013073 12553582 1 18334287674437234958 12596602 18 18130790040708851352 12633257 1 18040444307867319218 12741549 16 16805597088290081036 12839892 36 18059866043307138615 12930653 34 17272868510930797337 13140716 1 17985827262043245447 13544653 18 17530973444721983344 13583140 156 18186795877393817455 13965767 371 17623316890827649584 14178342 30 17913792534769962841 14739800 52 17701540838622947608 14790565 3 17683261513661694196 14849402 71 18268425910475421792 14955137 171 18341906181715596054 15131766 46 17317337433471041692 15183329 4 9222960309602742408 17349148 13 18272097114763242589 17492 89 17970903359287457346 17980427 23 17417520432189893556 1813 80 17967825903228320654 19319366 153 17257665941642237629 20511986 3 18340479049471161705 20600515 1 16701753747096058697 20775438 99 11825253745816795321 21033648 29 16917066607910956667 21133410 90 18130211710848119477 21267235 1 18334583421611459922 22182313 1 18125727785673518196 23559900 14 17314518213117362321 25147074 1 18198340856622303596 2838139 119 13326568519477185610 4340502 62 16558758896807168926 5104073 3 18193546788857624578 67856867 119 18339366378280063561 7064713 232 17987529129923133601 7970288 3 18041558027595733074 9849439 229 16696141603794371081 > <PUBCHEM_SHAPE_MULTIPOLES> 536.03 12.01 2.7 1.79 4.56 0.63 -0.77 -3.96 7.92 0 -1.1 -0.38 -0.35 -1.98 > <PUBCHEM_SHAPE_SELFOVERLAP> 1184.587 > <PUBCHEM_SHAPE_VOLUME> 285.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023103: N-Methylporphyroxine
