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Showing structure for FDB022748 (gamma-CEHC)
15887183 -OEChem-10181907233D 38 39 0 1 0 0 0 0 0999 V2000 -0.0310 0.3552 1.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2033 -2.3135 -0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 -0.8173 -1.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 1.3263 0.7638 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3749 2.6083 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 0.6756 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 2.3093 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 1.1251 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 1.6724 2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 0.2279 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -0.5972 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -0.8681 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 0.8900 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 -1.0865 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -0.2099 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -1.8180 1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -1.2264 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -2.2533 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 3.0683 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 3.3453 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 1.3888 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 0.4159 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 3.1913 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 2.1026 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 2.2755 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 0.7822 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 2.2444 2.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -1.3414 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -0.3940 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 1.5673 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 -0.3658 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 -2.7453 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -2.0536 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 -1.4163 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -2.1328 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 -3.1894 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 -2.3554 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 -2.7182 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 17 1 0 0 0 0 2 38 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15887183 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 11 9 22 6 7 16 23 2 19 15 14 12 5 8 24 10 18 1 20 13 3 4 21 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.36 10 0.08 11 0.06 12 -0.14 13 -0.15 14 -0.14 15 -0.15 16 0.14 17 0.66 18 0.14 2 -0.65 3 -0.57 30 0.15 31 0.15 38 0.5 4 0.28 7 0.14 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 17 anion 6 1 4 5 7 8 10 rings 6 8 10 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00F26B4F0000000B > <PUBCHEM_MMFF94_ENERGY> 51.1544 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.533 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 17988637510647598719 11221954 11 13191778413822811998 11471102 22 13901905579286268512 11578080 2 18268127817252254368 11582403 64 16302876367530584116 11725454 13 16011272642528501564 11769659 78 18342459218483695060 11806522 49 18409164420409563938 12202030 40 16988010362383964406 12363563 72 17632002135544855623 12400797 292 18263084481847416479 12553582 1 18412268341513489395 12596599 1 18197230165147222070 12633257 1 14692569939944558983 12824470 246 18342182189082894313 12892183 10 12823296827380427703 13083527 12 18042945680347385696 13583140 156 16126951999226085922 14576447 43 18337397135880115278 14787075 74 17842555421019382296 16752209 62 18201148859349046687 16945 1 17605294895127259584 18186145 218 16443069382696486369 19433438 48 18192437364039179538 200 152 18113902611342084190 20157964 124 10303276585934597339 20291156 8 18413109476435343175 20361792 2 18130784603180170053 20388580 30 18340766065409124479 20671657 53 18335700567878977565 21452121 199 17917141818601829225 21634736 98 18338242685986183662 21713013 43 17822567317744614935 21731516 1 18343304790386320913 22112679 90 18269289992272920200 23402539 116 17969792886860579578 23419403 2 15508220646815016488 23503958 8 17916024560153491722 23557571 272 18195221387367845760 23559900 14 18128806465966489184 23598291 2 18336278842144017341 238 59 17459475626614525071 2748010 2 17251781286675325996 3323516 105 17897447409564863843 568465 68 15554165865957865334 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 6.58 2.68 1.59 1.74 0.19 -0.26 -5.55 2.3 0.58 -0.11 0.48 0.12 -1.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 743.325 > <PUBCHEM_SHAPE_VOLUME> 199.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022748 (gamma-CEHC)