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Showing structure for T3D0621: Benzo[ghi]perylene
9117 -OEChem-09292111303D 34 39 0 0 0 0 0 0 0999 V2000 0.7059 0.8706 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 -0.3533 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -1.5896 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 -1.5896 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 2.1020 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 2.1018 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -0.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8378 -0.3227 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 3.3066 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6963 3.3064 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 2.1025 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 2.1023 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -2.7680 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -2.7681 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 0.9036 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 0.9035 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -1.5171 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -1.5173 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -2.7341 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -2.7343 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 4.2609 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 4.2607 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 3.0376 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 3.0374 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 -3.7530 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -3.7530 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 0.9402 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 0.9400 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -1.5120 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6496 -1.5123 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -3.6620 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 -3.6622 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9117 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 6 1 2 3 4 5 6 rings 6 1 2 7 8 11 12 rings 6 1 3 7 9 13 17 rings 6 2 4 8 10 14 18 rings 6 3 5 9 15 19 21 rings 6 4 6 10 16 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000239D00000001 > <PUBCHEM_MMFF94_ENERGY> 85.7989 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.679 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17835492975115825402 10411042 1 18410575088964262887 10616163 171 18411140281027028798 10693767 8 17767935694785325703 10863032 1 18412544309988620629 10967382 1 18410575110448752421 1100329 8 18194119620744816241 11578080 2 17345732201294080155 12553582 1 18410858758663324462 13140716 1 18410855425794817058 138480 1 14952091620686123075 14178342 30 18340194289082054584 14223421 5 18410854399281815186 14790565 3 18338537286130470596 15196674 1 18410856559639828559 15442244 35 18410572842896229578 16945 1 18410856563934756870 193761 8 18410855460128246247 19591789 44 18410578383198053187 19930381 70 17833829748117162611 20028762 73 17192358236154828414 20510252 161 17766554655844619744 20739085 24 17540555929751466265 20775438 99 17549769708443918671 20905425 154 18341619251713740358 21267235 1 18410583880756718243 221490 88 18408892849295544258 23184049 29 18410856512643244670 2334 1 18122626312389857228 23559900 14 18340762664000929640 238 59 17401155404174690279 2748010 2 18194680603592763756 335352 9 18266458702649664183 34934 24 18410848863058401642 350125 39 18410017627978110459 352729 6 18123188991876539375 484989 97 18190457169863458317 7364860 26 18267304424660062034 7832392 63 18411699867889227459 9709674 26 18341333292812797766 > <PUBCHEM_SHAPE_MULTIPOLES> 452.75 5.81 4.39 0.62 0 0.63 0 -1.7 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1089.494 > <PUBCHEM_SHAPE_VOLUME> 198.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0621: Benzo[ghi]perylene