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Showing structure for FDB008755 (alpha-Terpinyl formate)
16537 -OEChem-09042104153D 31 31 0 1 0 0 0 0 0999 V2000 1.6787 0.1615 0.9189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 0.0566 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -0.0767 -0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3345 -0.0671 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 -1.2380 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 1.2594 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -1.2807 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 0.0734 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 1.2136 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 1.0492 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 -1.4222 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 0.0742 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 0.1968 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -0.2156 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -1.1384 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -2.2084 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 2.0396 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 1.5841 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 -1.9457 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 -1.7222 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 2.1709 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 1.1029 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 0.9151 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 2.0273 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -1.3803 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -2.1607 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -1.8211 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 -0.4399 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8842 1.0886 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -0.4404 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 0.3781 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16537 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 5 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 12 0.14 13 0.66 2 -0.57 21 0.15 31 0.06 4 0.28 6 0.14 7 0.14 8 -0.28 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 3 4 10 11 hydrophobe 6 3 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 0000409900000001 > <PUBCHEM_MMFF94_ENERGY> 29.9199 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18113619010330337689 10857977 72 18341612641954295769 11031198 65 17203609289664702852 11062470 55 17131834270188829995 11132069 177 18412265030330821079 11401426 45 18411974759551251661 12119455 92 17275097319240948549 12251169 10 18260261966948224248 12382932 28 18412263964767644075 12932764 1 17561370564916771711 13538477 17 17968103082910817007 13581323 91 18335134289083204544 14344429 50 17385730205277135380 14943859 89 12319732587548512357 15219456 202 18059293158424253694 15775835 57 17489866042191375271 16945 1 18342184392348428237 170605 34 15985101937867139248 17846911 113 18342736312915543217 1813 80 16444187496635132866 18175812 5 17846212306097527516 18186145 218 17131844127223209345 19026448 4 16200161988865848661 19026448 5 15502385521605394175 200 152 14851603280347678865 20201158 50 18131631188157014003 20279233 1 18060422421596515607 20510252 161 18271244911531722121 20528008 55 18202558480120674627 20559304 39 18259991465523388172 20645464 45 17847061094920128047 20645477 70 13479134588183483417 20671657 53 13335010544206920066 21501502 16 18192996152100770901 21501925 9 18260265248282139405 21730867 7 17918275337791028982 22445834 79 17531237331770739474 23402539 116 18341600526120455983 23557571 272 17703230732043504679 23559900 14 18341337699718009118 2748010 2 18048322145951254589 3248919 1 18408327696071009199 369184 2 17632574929426045599 5084963 1 18268441139410457781 53812653 166 18060136552572790714 6333449 129 18131343142170620727 69090 78 18060413612808671215 7364860 26 18410582816089846564 77492 1 17676209086707262500 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 6.39 1.36 1.02 2 0.14 -0.01 -0.23 1.36 0.22 -0.21 -0.86 -0.08 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 512.558 > <PUBCHEM_SHAPE_VOLUME> 149.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008755 (alpha-Terpinyl formate)