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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM026248: N-Methylrosmaricine
330878 -OEChem-03262308513D 55 58 0 1 0 0 0 0 0999 V2000 -1.7017 -1.2088 1.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 0.7263 2.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 2.9085 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 2.4866 0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 -3.0335 0.6217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -0.2535 -0.7369 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1565 0.7391 0.2008 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4192 -0.0264 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 -1.5477 -0.0063 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6328 2.1905 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 1.4699 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 -1.9369 -0.2771 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3686 0.5610 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 2.3597 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 0.1423 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -0.7423 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 -0.4967 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -0.8225 -2.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 1.6327 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -0.9204 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 0.1612 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 1.4333 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 -4.1499 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -0.0675 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 -0.6017 -1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -1.0032 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 -0.2311 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -2.3495 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 2.6321 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 2.7986 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 1.6567 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 1.7622 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -2.2815 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 2.1520 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3574 3.4073 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3861 -0.2802 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 -1.5777 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 -0.0030 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 -1.8987 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9115 -0.6623 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -0.5154 -3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 -2.7110 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -1.9185 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 -4.4183 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 -3.9827 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 -5.0279 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 0.8641 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 3.4782 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 2.4607 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 -1.5970 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 -0.6747 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 0.0692 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9679 -0.6229 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 -1.0785 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 -2.0163 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 48 1 0 0 0 0 4 22 1 0 0 0 0 4 49 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 20 2 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 330878 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 7 4 8 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.43 12 0.41 13 -0.14 15 0.66 16 -0.14 19 0.08 2 -0.57 20 -0.15 21 -0.14 22 0.08 23 0.27 24 0.14 3 -0.53 4 -0.53 42 0.36 43 0.15 48 0.45 49 0.45 5 -0.9 7 0.2 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 3 24 25 26 hydrophobe 3 8 17 18 hydrophobe 6 13 16 19 20 21 22 rings 6 6 7 8 10 11 14 rings 8 1 6 7 9 12 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 34 > <PUBCHEM_CONFORMER_ID> 00050C7E00000001 > <PUBCHEM_MMFF94_ENERGY> 93.6303 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.786 > <PUBCHEM_SHAPE_FINGERPRINT> 10693767 8 18057869282472321487 10863032 1 18113609067523232579 10906281 52 18271821133239744108 10967382 1 18411135857073362428 11315181 36 17967816046737272676 121448 382 18343580724539065802 12236239 1 17561088012056263241 12403259 226 18338512070714267429 12403259 415 18334011700797068613 12403260 363 18411127039732474108 12553582 1 18340504291811234846 12592029 89 18335701607219144563 12892183 10 11602816853017442701 13140716 1 18195811992605285786 13224815 77 18343308071857600420 13464514 151 18191021197194190149 13583140 156 16806183149857562334 14223421 5 17979358891261556592 14466204 15 18265040337509517032 14790565 3 18338808840022618001 15163728 17 16227434180649513117 15209289 33 18411982442419627677 15420108 30 16908645272186769424 16752209 62 18409164373186003186 16945 1 18339625786099506719 17349148 13 18201998824544338870 17909252 39 16693831954902599647 18186145 218 18412255164500837461 192875 21 18131629010793380192 19591789 44 18409728460736091159 19862831 5 18201998824190982652 200 152 17561080315021337757 20775438 99 16905764998657337623 21033648 29 18335695074505600984 21267235 1 18341619212942938109 22393880 68 18270103643983799365 22907989 373 18043269009268602309 23402539 116 18343291553075549364 23419403 2 16980676950671393467 23493267 7 17385729088406498200 23559900 14 18269271443195586880 25 1 18261950726714473341 2748010 2 17405423785359304912 3383291 50 18334288756574750802 350125 39 18335991925628306893 484989 97 18191020312763892767 5104073 3 18341611537863189705 59755656 215 18334294250058740319 6138700 20 18193834852182901814 9709674 26 18269271442667572612 9981440 41 18189052005996642531 > <PUBCHEM_SHAPE_MULTIPOLES> 506.61 8.39 3.2 1.47 7.09 1.66 -0.08 -0.83 3.22 -0.4 -0.66 -0.84 0.16 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 1107.349 > <PUBCHEM_SHAPE_VOLUME> 276.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026248: N-Methylrosmaricine
