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Showing structure for CHEM027566: Dihydrocoriandrin
14134311 -OEChem-03242316313D 29 31 0 1 0 0 0 0 0999 V2000 2.9255 0.4716 -0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 -1.8299 0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8484 2.2900 -0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 2.2849 -0.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9705 -1.7566 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 -1.1164 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -0.8331 0.5149 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5174 0.2824 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 0.9288 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -1.9116 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 0.1422 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 -1.2406 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 1.1060 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -1.3599 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 0.3980 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 -0.8293 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 2.9735 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 -2.7394 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -1.8892 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -0.7045 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -2.9941 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 -2.3439 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 -1.4360 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0697 -0.6708 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 1.3583 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 -1.1438 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 2.7379 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 4.0488 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 2.7128 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14134311 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 -0.15 12 0.14 13 0.63 15 -0.15 16 -0.01 17 0.28 2 -0.28 21 0.15 25 0.15 26 0.15 3 -0.36 4 -0.57 5 0.14 6 -0.14 7 0.28 8 0.09 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 2 11 12 15 16 rings 6 1 5 6 7 8 13 rings 6 6 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 00D7AC2700000002 > <PUBCHEM_MMFF94_ENERGY> 50.3487 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.59 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18412257359377240887 10130415 120 18408884066044920659 10967382 1 18266179624227781071 11132069 177 18342451526055057530 11471102 20 18335696173979903007 12032990 46 18408889559324221659 12382932 28 18413673517305059459 13140716 1 18410860983693735003 14178342 30 18123183503208872880 15196674 1 18409166627453191254 15375462 189 18113617863284199099 15375462 478 18341325630690952750 15442244 35 18409449180492943494 15536298 74 18340768238625555342 16945 1 18339371755420531143 17804303 29 18342175531989262506 193761 8 17834959663807767071 19591789 44 16750730650530701290 200 152 18272075102940040231 20510252 161 18271803458963868752 20559304 39 18408605876987138742 21029758 11 18341602733728371093 21041028 32 18339093652567881761 21267235 1 18409175410735606299 21501502 16 18265617761244210919 2297311 6 18343029856988018374 2334 1 18266743673840737591 23388829 49 18410854343452495628 23402539 116 18270105838596081735 23463225 33 18408886277805352503 23559900 14 18340760486441889712 2748010 2 18338799047301263935 335352 9 18337107843957158167 5104073 3 18409449201952047611 537710 114 18337960085796372733 53812654 25 18272083941539513111 7364860 26 18339642373141936500 81228 2 18194133927349457499 8809292 202 18187368735293815859 90316 7 17680975311454385552 > <PUBCHEM_SHAPE_MULTIPOLES> 326.37 5.95 2.73 0.73 1.65 1.69 0.07 -2.75 0.66 -0.39 0.28 0.09 0.22 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 724.598 > <PUBCHEM_SHAPE_VOLUME> 176.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027566: Dihydrocoriandrin