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Showing structure for T3D4831: Octyl gallate
61253 -OEChem-09042105223D 42 42 0 0 0 0 0 0 0999 V2000 -0.3068 -0.5308 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -2.5117 0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 2.8574 0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0681 -1.0954 -0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1290 1.6086 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 0.2958 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 -0.2754 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -0.7543 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 0.7588 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0532 -0.1357 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4383 0.1194 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 -1.1634 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5269 1.1336 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -1.3231 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 -0.5467 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -1.1949 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 0.7990 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 1.5284 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 -0.4655 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 0.8961 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4235 1.0927 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 0.7620 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 -0.7037 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 -1.1014 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 -1.2092 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 -1.5556 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 1.2125 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 1.5641 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 0.3060 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 0.6912 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6218 -0.3142 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4920 -0.6987 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -1.5724 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 -1.9812 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5213 1.9515 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3904 1.5605 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5111 0.6558 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 -2.2549 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 1.2991 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 3.1219 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8624 -2.0335 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9588 2.5313 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 20 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61253 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 68 2 29 434 655 11 395 18 314 411 25 165 107 462 437 340 345 330 36 14 6 413 218 76 355 69 367 317 92 67 57 595 15 248 238 493 456 360 234 3 27 190 283 100 551 225 72 588 240 41 113 12 193 332 419 13 130 546 568 16 448 30 4 356 560 387 198 51 626 9 589 143 127 610 327 415 54 17 284 230 83 498 571 603 513 226 181 487 214 185 155 659 544 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 12 0.28 14 0.63 15 0.09 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.57 20 0.08 3 -0.53 38 0.15 39 0.15 4 -0.53 40 0.45 41 0.45 42 0.45 5 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 13 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 3 6 8 10 hydrophobe 3 7 9 11 hydrophobe 6 15 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 14 > <PUBCHEM_CONFORMER_ID> 0000EF4500000001 > <PUBCHEM_MMFF94_ENERGY> 31.0333 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.618 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 17346326939102754318 10087517 78 18335983090833541788 10411042 1 17978229688969020835 10595046 47 18340483374466461299 106641 1 17312829277594798121 10670039 82 18410289199008728256 10730089 173 18342457036503230057 11315181 36 18040999574208448794 11719270 70 17917992742820209574 12091667 2 18411983580828846450 125118 31 18335703906229719708 13288520 33 10159696893594917619 13668630 136 15626226836198777694 14251764 18 18260263054202717186 14251764 46 18040433308450792494 14556957 393 15554178059718426296 14729087 3 18408321095254933676 15183329 4 18412544297942216376 15348495 7 12757445980944736420 15461852 350 18130790105223278102 155225 1 18261109643738844461 155225 5 18197500619481490400 15716309 27 9799692602259192130 1577012 14 18334288738945695586 17093844 174 13767924632849121343 17780758 139 11241968174873735583 18336668 15 18040439892657289613 18643901 69 16486964146926739479 19489759 90 18344146998918214306 195137 175 18187373155975524572 20281389 69 17894909612363601460 21150785 3 17274823575975614398 21315763 28 18412543237074750838 22224240 67 14923943475297805728 23035841 295 9871750200291361550 23198884 109 18411138030654089290 23402539 116 18413382138423953687 23559900 14 18201711881641900145 33532 11 10951782863639380084 351380 3 11600003241142187108 4073 2 18113905979182858322 5758199 1 17676487255508727874 59567204 34 18411419492482686569 59682541 35 10809349953885993700 6328613 192 18187933928180190052 636775 72 18411136953187724888 9953998 17 11169910598020847606 999808 66 12319446740838725949 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 24.43 1.92 0.73 56.94 0.49 -0.03 9.91 -5.15 -3.04 0.3 -0.29 -0.02 -0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 769.168 > <PUBCHEM_SHAPE_VOLUME> 224.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4831: Octyl gallate