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Showing structure for CHEM016153: 3-Carbethoxypsoralen
62739 -OEChem-10091911183D 29 31 0 0 0 0 0 0 0999 V2000 -0.1147 1.6886 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 0.9184 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 -0.0405 0.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 1.9680 -0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1079 -2.0078 -0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 -0.5518 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -0.8279 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 0.8277 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 0.5566 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -1.3989 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 1.4316 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 -1.0825 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -0.2587 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -1.3251 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 1.2087 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 -0.2274 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 -0.8937 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1673 -0.5210 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0551 0.5357 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -2.4775 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 2.5049 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -2.1605 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 -2.3568 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4388 -0.1005 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 -0.7298 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2152 -1.4411 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0956 0.2009 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7228 0.7681 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 1.4680 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62739 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 2 3 6 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.23 10 -0.15 11 -0.15 12 -0.18 13 0.03 14 -0.15 15 0.71 16 -0.01 17 0.71 18 0.28 2 -0.28 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.43 4 -0.57 5 -0.57 6 0.03 8 0.08 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 13 anion 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 2 7 9 14 16 rings 6 1 6 8 12 13 15 rings 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0000F51300000001 > <PUBCHEM_MMFF94_ENERGY> 46.2721 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.653 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18337410303901568014 11089746 13 17489864943143951721 12107183 9 17693382139799516811 12236239 1 18131071545565949795 12251169 10 18343023289681984943 12403259 415 18411971464963728072 13140716 1 18265616670053479475 13533116 47 14764078804623240750 13760787 5 18260545670896878375 13862211 1 18408316696507172899 14115302 16 17385734624561463158 14341114 176 18408889524969387778 15048467 5 17775287157839486603 15142383 8 17603863365347698685 15196674 1 18337106774795215548 1813 80 17530689787891317934 18522853 276 18411981360225031968 19141452 34 18272088322833656879 200 152 18272927237141042543 20510252 161 18271525295180421184 21267235 1 18336552629635696210 21421861 104 18116146675630221266 23402539 116 18341043094878561959 23557571 272 18272658904912054844 23559900 14 18339917238285466968 23845131 108 17403180296672328697 26918003 58 17821450179349003355 2871803 45 18259978262936357886 335352 9 18411136943869004255 350125 39 18410577283776661344 3545911 37 18341613698584802902 4214541 1 18410290276892272220 4463277 17 18408887334509796961 5104073 3 18339639061236907434 5374978 207 18407754842118097762 59755656 215 18339365162814920390 59755656 520 13830126170444283045 7495541 125 14779556719954166423 9709674 26 18409732855079043862 9981440 41 17185589663985603553 > <PUBCHEM_SHAPE_MULTIPOLES> 361.66 11.67 1.74 0.7 5.47 0.17 -0.03 -1.09 -2.73 0.11 0.21 0.36 -0.02 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 803.025 > <PUBCHEM_SHAPE_VOLUME> 194.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016153: 3-Carbethoxypsoralen
