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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM029692: 7-Methylrosmanol
9950773 -OEChem-03232321253D 54 57 0 1 0 0 0 0 0999 V2000 1.6596 -0.6773 1.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 -2.8550 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 1.5492 2.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 2.9048 -0.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 2.3589 -0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 -0.4361 -0.4378 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1318 0.7944 0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4204 -0.2750 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -1.4353 0.6604 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6045 2.1238 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6785 1.0609 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 0.5603 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 2.2504 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -1.8925 0.5306 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4553 0.6567 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -0.7485 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 -1.4225 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3146 -0.3476 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 1.5962 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 -0.9910 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 0.0489 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 1.3396 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 -0.2396 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -3.9588 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1917 -0.7517 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9849 -1.2130 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -0.7331 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 -2.2613 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 2.9713 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 2.2549 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 1.0335 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 1.2116 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -2.3401 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 3.1709 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 2.3583 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3114 -1.4314 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 -1.3166 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 -2.3999 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3685 -0.2012 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 0.4171 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 -1.3236 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -2.0017 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1702 0.6837 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 -4.8120 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 -4.2418 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 -3.7695 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 3.3173 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 3.2021 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7780 -1.7278 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 -0.8576 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 -0.0516 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6134 -0.8445 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0720 -1.3224 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 -2.2098 -1.1687 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 14 1 0 0 0 0 2 24 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 47 1 0 0 0 0 5 22 1 0 0 0 0 5 48 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 12 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 14 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 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 19 2 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 33 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 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9950773 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 6 10 1 2 3 9 4 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 12 -0.14 14 0.42 15 0.66 16 -0.14 19 0.08 2 -0.56 20 -0.15 21 -0.14 22 0.08 23 0.14 24 0.28 3 -0.57 4 -0.53 42 0.15 47 0.45 48 0.45 5 -0.53 7 0.2 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 23 25 26 hydrophobe 3 8 17 18 hydrophobe 6 12 16 19 20 21 22 rings 6 6 7 8 10 11 13 rings 8 1 6 7 9 12 14 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> 0097D63500000005 > <PUBCHEM_MMFF94_ENERGY> 98.3364 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.712 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18189331432658769055 10616163 171 18336547110497005101 10863032 1 18114189687072199876 10948715 1 18186525427387054812 10967382 1 18336267928521160044 11578080 2 17271450419987646848 12035758 1 18201144547075437722 12236239 1 17385439912790627096 12553582 1 18336259128982444459 12592029 89 18335430040642457802 13140716 1 18265894833615835803 13224815 77 18410001144479307789 13583140 156 14836402558438654711 14178342 30 18122330294612068024 14790565 3 18338250331329020949 15196674 1 18334860502071989365 15848702 105 18041007271027226456 16752209 62 18335972121734532717 16945 1 18334872592947973586 17492 54 17968956278427996604 18681886 176 18335975428875291912 19591789 44 18410298038035332695 20028762 73 18129380578619969855 20775438 99 17338127038331934351 20905425 154 18053664676829263334 21267235 1 18333741207819215691 22393880 68 18261106331849288309 23419403 2 16624915639983845112 23559900 14 18193267499333555583 25222932 49 17096376206031757843 2748010 2 18265615574926463739 2871803 45 18333730230325997005 298252 57 18187936118143720274 3060560 45 18260544554316235606 3286 77 17489868258531604473 34934 24 18119530083783946900 350125 39 18409450288600209433 3737641 26 18198922313764304927 4280585 95 17472981697139544878 474 4 16806177686533010004 5104073 3 18335140869010643065 7495541 125 17632294622300605375 81228 2 17621304071821709059 9709674 26 18262522472919497099 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 8.43 3.1 1.42 7.48 1.24 0.52 0.28 -2.04 -0.59 -0.59 -0.76 -0.07 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 1107.833 > <PUBCHEM_SHAPE_VOLUME> 275.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029692: 7-Methylrosmanol
