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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB001871 (Progesterone)
5994 -OEChem-03112023183D 53 56 0 1 0 0 0 0 0999 V2000 5.5193 -0.1943 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -0.2507 1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 0.9512 0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3077 -0.2438 -0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0467 0.9463 -0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6905 -0.3711 0.1300 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1518 -0.4560 -0.4583 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6031 0.0988 0.7150 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6068 -1.5287 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 -1.6282 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 2.1533 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 2.1632 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 1.6284 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 0.8486 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -0.3066 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 2.1357 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 -1.6553 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -0.6683 -1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 -0.6330 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 -1.6330 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 0.9011 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 -0.3272 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1424 -1.9304 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 0.8817 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 0.9952 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -0.3333 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.1162 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -1.5603 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -2.4141 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -1.8175 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 -2.5134 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 3.0076 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 2.4836 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 3.0892 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 2.1911 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 1.9412 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 2.0657 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 0.5632 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 -1.1975 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -0.3621 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 2.2528 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 3.0064 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -1.6512 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 -2.6078 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 0.0706 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -1.6600 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 -0.5891 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 -2.4457 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 -1.7721 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 1.8437 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 -1.7651 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 -2.6714 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 -2.3109 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5994 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 14 -0.28 16 0.14 19 0.45 2 -0.57 20 0.06 21 -0.14 22 0.49 23 0.06 50 0.15 7 0.14 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 5 3 4 8 11 13 rings 6 3 4 5 6 9 10 rings 6 5 6 7 12 14 16 rings 6 7 14 17 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 15 > <PUBCHEM_CONFORMER_ID> 0000176A00000001 > <PUBCHEM_MMFF94_ENERGY> 69.753 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.544 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18201707470937288174 11578080 2 16735504162595976071 12011746 2 18409162217391969607 12166972 35 17603872204063203628 12236239 1 17603871074418154532 12403259 226 18336255786986815404 12403259 415 18335412482958543924 12403814 3 18130782378513639869 12553582 1 18338221717702324952 12596599 1 17987820603625907019 12633257 1 17131831005655125305 12788726 201 17775019997920864744 13140716 1 18340205314157224803 13224815 77 18410851092199331773 13288520 33 18410292484731984374 13533116 47 18114178610294080538 13675066 3 18131626811601150672 13862211 1 18410849962728668267 14341114 176 18409168813849981904 15196674 1 18411416245465779153 15209289 33 18334011687722002754 15788980 27 18186517700445444623 16945 1 18339359652440080821 17349148 13 17749108868224260082 17804303 29 18411699893790893516 1813 80 17386002905461970533 18186145 218 18187634834582563988 19141452 34 17846499266159153151 19591789 44 18411133675277721730 200 152 12757146892365082219 20028762 73 18201995564227234375 20261772 1 18273210919493618463 21267235 1 18410018727500385283 221490 88 18409166649439789304 22182313 1 17844816884139647212 23402539 116 18342730827778225614 23503953 91 16917062291473987774 23522609 53 18120687736084016908 23557571 272 18271531913740757428 23559900 14 18409441509834756048 296302 2 11383832675300145157 3286 77 18333446551972859276 335352 9 18411134701938416581 350125 39 18410013221468707072 4214541 1 18410572855770549537 4340502 62 15052018978466764255 465052 167 18408609162494968322 5104073 3 18342454867555211496 59755656 215 18335139748050532439 9709674 26 18264488553843103459 > <PUBCHEM_SHAPE_MULTIPOLES> 461.59 11.3 2.19 1.08 0.22 0.54 0.44 -3.21 -2.6 -0.31 -0.22 0.04 -0.2 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 988.487 > <PUBCHEM_SHAPE_VOLUME> 254.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001871 (Progesterone)