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Showing structure for CHEM034280: Feruloyl-beta-sitosterol
9938436 -OEChem-03242305053D 101105 0 1 0 0 0 0 0999 V2000 4.1817 -0.7381 -0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 1.5080 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0808 1.9781 -0.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8503 -0.6259 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5158 -1.0872 0.3818 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6389 0.0002 1.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1827 -0.4333 1.2305 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5674 -0.8265 -0.1441 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8773 -0.3504 0.3979 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9483 -1.3589 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0728 -1.3196 0.0108 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4472 0.4356 2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 -1.7943 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9119 0.3240 1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 0.6940 1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1120 -1.1951 0.1183 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5859 -2.4081 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -0.3977 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -1.2966 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 0.4978 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 -2.7558 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 -0.5218 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -1.4860 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4150 -0.3688 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 -0.4619 -0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9746 -1.8936 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6696 0.5046 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9273 1.4109 -1.0597 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8341 2.5034 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2124 0.5520 -0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9954 0.3442 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5492 3.3345 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0510 3.4375 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4193 -0.4103 -2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3955 -0.1369 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 0.7437 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8253 0.3881 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7922 1.3588 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2116 -0.9193 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1455 1.0222 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5649 -1.2559 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5318 -0.2852 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6034 3.2897 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 0.8724 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1489 -1.2946 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 0.1037 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 0.4571 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4769 -2.1497 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 -0.4575 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 1.4574 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -0.2221 3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 -1.8767 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 -2.8026 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4839 -0.2593 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3719 1.3159 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 0.7685 2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 1.6609 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 -1.9637 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 -2.8344 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 -3.1779 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -2.2752 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 -2.0738 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 -0.3376 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 1.1388 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -3.0769 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 -2.8427 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -3.4897 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -1.4634 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 0.2622 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -1.3921 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -2.5032 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2453 -1.0810 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4541 0.2394 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 0.5318 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3516 -2.7872 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9487 -2.2694 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5887 -1.2315 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7912 1.1301 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7450 -0.1298 -1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9650 1.9405 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8442 1.9975 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0868 1.2113 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2407 0.0028 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4266 3.8070 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6640 2.7263 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5655 4.1270 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9660 2.9114 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9202 4.2500 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2021 3.8874 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6922 -1.2271 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3413 0.1081 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4155 -0.8610 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 -1.2018 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1787 1.8048 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4373 2.3592 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4955 -1.7026 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8527 -2.2771 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9273 -1.5702 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0692 3.7250 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4815 3.9193 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0091 3.3072 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 31 2 0 0 0 0 3 40 1 0 0 0 0 3 43 1 0 0 0 0 4 42 1 0 0 0 0 4 98 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 45 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 46 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 47 1 0 0 0 0 10 13 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 20 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 25 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 25 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 27 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 27 28 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 80 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 29 81 1 0 0 0 0 30 34 1 0 0 0 0 30 82 1 0 0 0 0 30 83 1 0 0 0 0 31 35 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 33 89 1 0 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 34 92 1 0 0 0 0 35 36 2 0 0 0 0 35 93 1 0 0 0 0 36 37 1 0 0 0 0 36 94 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 95 1 0 0 0 0 39 41 2 0 0 0 0 39 96 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 97 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9938436 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 19 45 12 29 44 30 42 24 11 46 38 32 22 27 7 26 15 5 17 43 34 10 16 8 41 31 9 28 18 13 21 36 6 39 37 20 25 14 33 4 40 2 3 35 23 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.43 11 0.14 15 0.14 18 -0.28 2 -0.57 20 -0.29 22 0.14 25 0.28 3 -0.36 31 0.71 35 -0.14 36 -0.18 37 0.03 38 -0.15 39 -0.15 4 -0.53 40 0.08 41 -0.15 42 0.08 43 0.28 64 0.15 93 0.15 94 0.15 95 0.15 96 0.15 97 0.15 98 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 34 hydrophobe 1 4 donor 3 29 32 33 hydrophobe 5 5 6 9 12 14 rings 6 11 18 19 22 23 25 rings 6 16 24 27 28 29 30 hydrophobe 6 37 38 39 40 41 42 rings 6 5 6 7 8 10 13 rings 6 7 8 11 15 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 43 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0097A60400000013 > <PUBCHEM_MMFF94_ENERGY> 138.798 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.003 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 15626230121822768842 10190206 1 17561084658625841601 10533779 47 14634863107353375440 11061554 47 18187925041481476493 11410812 94 18341612582479453129 11456790 92 14562535072583986813 12013929 2 18407478860821452378 12013929 94 9655573015630631069 12089408 11 18273220816390647850 12522641 33 18343586244669839566 12559415 90 18411697678326396460 12664476 115 18409727365899719788 15061470 23 18408885157863620372 15145343 6 16515695476482239476 15247644 1 12103847873213451172 15399244 5 18201714047307912976 15461852 350 17060345163087418278 15890870 6 18201719548459340014 16728433 110 9511456719817703150 20609170 92 17632020754681602511 21026386 80 18187360979395301415 21057603 130 11095879371926071299 21362267 313 18335979775920356874 21792965 68 18261116245467179201 335352 9 17346599685624178642 3986486 107 18201997712828531825 4017518 198 14836405848198858661 42767 2 18342171163516782255 4353968 344 16272208575108696433 4516262 110 18342459223137969358 4874694 18 17489591164933837110 5028188 123 18342454868320446471 54039377 194 10447926170641268059 6673363 416 15698004012027646425 > <PUBCHEM_SHAPE_MULTIPOLES> 861.44 53.53 2.69 1.52 89.11 1.95 0.31 35.98 -17.59 -3.3 -0.37 -3.08 -0.14 -1.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 1803.283 > <PUBCHEM_SHAPE_VOLUME> 486.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034280: Feruloyl-beta-sitosterol
