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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB018055 ((24R)-Ergost-4-en-3-one)
11988279 -OEChem-09042100253D 75 78 0 1 0 0 0 0 0999 V2000 -7.3615 -0.7772 2.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 0.0498 -1.0013 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2878 1.0828 -0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7946 1.0822 -0.4280 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3647 -0.3357 -0.1099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9211 0.3581 -0.5232 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0376 -1.3448 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5025 2.3725 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -0.4308 -0.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5601 -1.4574 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 1.9031 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 2.1409 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -0.2369 -1.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3438 0.2617 -2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 0.7427 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0209 2.1139 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4199 -1.7792 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 -0.3792 -1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 0.1987 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -1.7620 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9261 -1.8411 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 0.6166 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 -0.6843 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -0.1849 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 0.2363 1.2880 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1981 -0.2331 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 -0.2173 2.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5279 0.2516 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2568 -1.7473 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 0.8162 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 1.3237 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -0.4922 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 -0.0134 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 -1.5671 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 -2.1401 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 3.0648 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 2.8956 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -1.4582 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 -2.4374 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 2.3393 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 2.2457 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 3.1405 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3242 1.9758 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 0.1421 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 0.2532 -2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 1.2152 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -0.5283 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 2.4204 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 2.8653 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 -1.9423 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1196 -2.6203 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 0.4823 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9762 -1.2789 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3897 -0.3070 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1943 -0.2637 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 1.2813 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -2.2143 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2091 -2.0751 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -2.1985 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 -2.7729 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 -1.8215 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1537 1.4691 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 0.2984 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4758 -1.2653 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 1.3354 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1242 0.2398 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 0.1711 3.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 -1.3081 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 0.1565 3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4989 1.3278 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3473 0.0673 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7759 -0.2669 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1120 -2.0090 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3700 -2.2877 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3597 -2.1212 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 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 27 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11988279 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 5 4 7 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 15 -0.28 16 0.14 21 0.06 22 -0.14 23 0.49 62 0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 20 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 13 19 24 25 26 hydrophobe 5 2 3 6 8 11 rings 6 2 3 4 5 7 10 rings 6 4 5 9 12 15 16 rings 6 9 15 17 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00B6ED3700000002 > <PUBCHEM_MMFF94_ENERGY> 89.2205 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.782 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17989205954085575232 10319926 262 18342455945771408608 10693767 8 13190604058522424488 11646440 116 18130794455698166216 12035758 1 18202566189339207105 12236239 1 17749114391272796956 12422481 6 18130777976167347820 12838862 33 18341892966855717369 13140716 1 18126007298256420863 13540713 4 17983866587739238397 13668630 136 16950282897352110914 13673619 4 16950279628691938932 13685833 64 16588024627989701130 13782708 43 16588020221137101242 14251764 18 18187087282176465806 14849402 71 18198624518038814672 15183329 4 8070032177386259276 15510800 12 17604165756277487034 15961568 22 13038916524732600979 16994733 274 13470409946052984811 17349148 13 17822305590932001029 17980427 23 17275097375134208605 1813 80 17458354013280255828 18335252 114 12463575071872963098 2026 5 16008743606844187499 20567600 247 16081082680132492272 21033648 29 16630231585535926810 21267235 1 18334581231151577006 21637258 2 16660641864666438768 21792934 111 18343304760939228857 22122407 14 14979676645588834370 2215653 11 12685092583866385440 22224240 67 17060340721294746967 23522609 53 17606150370497321613 23559900 14 18127988412019484790 23569914 152 13049543279061530083 23576562 1 10087336929480124954 24771293 8 17632570604779574540 2838139 119 14692565529381937186 3383291 50 18259706722019264779 392239 28 17418372510498299264 4093350 32 15482401867584579588 4340502 62 17989490710538989814 437815 12 13839984404652019414 504579 68 10953456345241365499 5104073 3 18057894549542785850 5364581 5 17702372030341576593 59682541 35 18131068272568839954 6608658 132 11023840469338831171 9953998 17 17918274264149334563 > <PUBCHEM_SHAPE_MULTIPOLES> 590.94 20.54 2.01 1.83 20.3 0.4 0.27 -5.16 14.37 -1.37 -0.19 0.54 -0.23 0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 1228.009 > <PUBCHEM_SHAPE_VOLUME> 336.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB018055 ((24R)-Ergost-4-en-3-one)
