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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB001026 (Doristerol)
5283665 -OEChem-03252302483D 74 77 0 1 0 0 0 0 0999 V2000 7.6125 -0.5001 0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 0.2071 0.3171 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8704 0.0076 0.6205 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7147 1.0236 -0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9994 -1.1932 -0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1550 -0.6711 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -0.1946 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 0.5807 -0.6791 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1726 1.2858 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 1.2484 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 0.7293 1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -1.8141 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 -1.9557 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 -0.8856 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 -0.1438 -2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 -1.1683 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 1.6896 -0.6011 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6021 1.2267 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 0.7467 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 2.2628 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 -0.6133 1.0097 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6709 1.1676 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 2.4243 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1197 0.0905 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5322 -0.4390 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0087 -1.4684 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9792 -0.9163 2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1411 -2.7273 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -0.7166 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 -1.8648 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 -0.1683 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 2.1866 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 1.3993 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 0.4510 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 2.1940 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8911 0.0956 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 1.7426 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -2.8083 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4821 -1.2163 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 -2.7249 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 -2.3271 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -0.8247 -3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -1.9379 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 0.5607 -2.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -0.8441 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 -2.1847 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8096 -0.5930 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 2.4221 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 2.2436 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 1.2676 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 0.9927 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 1.5104 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1297 1.0546 2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 2.4134 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 2.1756 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 3.1797 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -1.3161 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3662 2.0153 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 0.7736 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 1.7443 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0319 2.9882 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 3.1817 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 -0.7505 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 0.5123 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9390 -1.3855 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5738 -0.8836 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2332 0.4054 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0420 -1.7419 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9602 -0.7687 2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4735 -1.6147 3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5116 0.0386 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1194 -2.5555 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5689 -3.5194 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 -3.1077 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283665 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 13 0.14 14 0.14 21 0.28 3 0.14 4 0.14 6 -0.28 65 0.4 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 3 26 27 28 hydrophobe 5 17 22 24 25 26 hydrophobe 5 4 7 8 14 15 rings 6 2 3 5 6 12 13 rings 6 2 5 11 16 19 21 rings 6 3 4 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00509F5100000001 > <PUBCHEM_MMFF94_ENERGY> 75.4425 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.779 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18342731944828178320 10670039 82 10519713267955716923 10906281 52 15985103067612648588 11135609 12 18410292532045644614 11646440 116 17489866042534319000 11963148 33 17968086517164824930 12035758 1 18202277022007478091 12166972 35 16225767423552510341 12730499 353 18131068208761690718 13540713 4 17558000450573186829 13782708 43 17822008683615861811 13914758 101 11024112049068691340 14068700 675 16370724829304010805 14251764 18 16272199812911006333 14341114 176 18060137630920870213 14790565 3 17560514006889073512 14849402 71 16772942752559728657 14955137 171 18342737442191865697 15183329 4 8358265830571676631 15188451 53 17821445772939443239 15238133 3 14189570836415564746 15461852 350 16588024589620059494 15510800 12 18115312310668881531 17349148 13 14201400430489631836 18335252 98 18334860519942747058 18608769 82 18342737446708073918 19611394 137 18411138068992141481 20028762 73 17748826319279463794 20105231 36 17918000464722826742 21267235 1 17917993833371857702 21424621 283 12751240307084005287 21521239 73 13551472583487887755 21521721 280 17632289125370214520 21623969 137 18201720647754650719 21756936 100 14620791609686879365 21781051 124 18340780294984436174 22122407 14 15698002993799228227 22149856 69 18200611236780879673 23522609 53 16773237434561198977 25222932 49 18113890585107186331 2747138 104 18410856559898674952 2838139 119 9511189508622035435 3004659 81 11097863985950558060 3009799 131 11241969278342518972 3178227 256 17988925591336576600 350125 39 17988351590859849484 392239 28 17704071828742961633 397830 11 18263075660185388561 4073 2 18340208467000752209 4340502 62 18342457036661693558 439807 62 14563111277233725673 465052 167 18260268563891494388 474113 269 8213604185497099224 5104073 3 18057890147464869843 5385378 56 16056889000299474662 59682541 35 18271520987301537899 5969126 39 14851596670667772375 59755656 215 17917425381660334598 6009941 240 18337951178483100489 6086070 43 16298373648281430029 7495541 125 18335140929535641493 999808 66 18413107251731980547 > <PUBCHEM_SHAPE_MULTIPOLES> 570.36 17.86 2.23 1.83 8.38 0.08 0.06 8.51 10.6 1.92 -0.06 0.99 0.18 2.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1183.223 > <PUBCHEM_SHAPE_VOLUME> 324.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001026 (Doristerol)
