Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM013261: Propanedioic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]butyl-, bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester
93348 -OEChem-10101916303D 121123 0 0 0 0 0 0 0999 V2000 -0.7711 -1.5451 -0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 0.6476 -0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -0.7243 1.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -1.4972 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 3.9704 -0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6455 -5.3657 -0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0041 0.3244 -0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 -4.2571 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -5.0185 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 0.6732 -2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 -0.4672 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 -3.0498 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -3.7791 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 1.1096 -1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 0.0169 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 -2.6020 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 0.1368 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 -3.7609 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 -4.7464 -2.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 -4.7938 2.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 -6.1809 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -0.4470 -3.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8149 1.9107 -2.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 -1.9929 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 -0.2377 1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 0.3935 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 -6.5273 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3694 -0.1087 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -0.6609 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 -0.2859 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 1.3718 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 1.1516 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 0.7021 2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 1.9033 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 1.6994 3.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 3.2375 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 1.2633 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 3.9317 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 1.9575 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 5.3596 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0354 1.2553 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 3.2917 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 1.0426 5.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1207 6.3809 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 5.5577 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 5.8463 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 -0.2216 -1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0267 1.1746 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8279 1.9600 -2.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -3.3138 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 -2.2091 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -4.0391 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -3.4730 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7743 2.1011 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 1.2439 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -0.6540 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 0.9950 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 -2.2623 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 -0.8296 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 -3.0350 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 -3.2723 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3476 -4.5731 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 -5.2170 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9799 -3.9080 -3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 -5.4640 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 -3.9621 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8588 -4.5631 3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 -5.6849 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -5.8847 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -6.4711 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -7.0712 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0936 -0.7253 -3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6225 -1.3517 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5215 -0.1136 -3.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7577 1.6762 -3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 2.3090 -3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0040 2.7188 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3501 -2.4036 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 -2.5162 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -2.2739 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1237 -0.7236 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2921 0.8313 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5930 -0.6487 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 -6.8723 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -7.3956 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 -6.3274 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8843 0.6059 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3968 -1.0862 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0008 -0.1638 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 1.8490 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 2.1797 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 0.4535 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 1.8672 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 -0.0456 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 0.1683 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 2.2728 4.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 2.4179 3.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 3.6751 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 0.2337 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 1.8002 5.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 0.3471 5.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 0.4868 4.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 7.4097 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 6.2844 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 6.3040 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 6.5701 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3397 5.4313 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 4.8614 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 5.2783 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 5.8178 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 6.8918 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7443 -0.7183 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 -0.2932 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -0.7949 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3773 2.1590 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5404 0.7023 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9145 0.5826 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0883 -3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2107 2.9454 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6959 1.3604 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8224 4.9012 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 29 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 42 1 0 0 0 0 5121 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 16 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 17 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 17 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 21 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 23 75 1 0 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 0 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 25 81 1 0 0 0 0 25 82 1 0 0 0 0 25 83 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 27 86 1 0 0 0 0 28 87 1 0 0 0 0 28 88 1 0 0 0 0 28 89 1 0 0 0 0 31 33 1 0 0 0 0 31 90 1 0 0 0 0 31 91 1 0 0 0 0 32 34 1 0 0 0 0 32 92 1 0 0 0 0 32 93 1 0 0 0 0 33 35 1 0 0 0 0 33 94 1 0 0 0 0 33 95 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 43 1 0 0 0 0 35 96 1 0 0 0 0 35 97 1 0 0 0 0 36 38 1 0 0 0 0 36 98 1 0 0 0 0 37 39 2 0 0 0 0 37 99 1 0 0 0 0 38 40 1 0 0 0 0 38 42 2 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 44 1 0 0 0 0 40 45 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 41 48 1 0 0 0 0 41 49 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 44105 1 0 0 0 0 45106 1 0 0 0 0 45107 1 0 0 0 0 45108 1 0 0 0 0 46109 1 0 0 0 0 46110 1 0 0 0 0 46111 1 0 0 0 0 47112 1 0 0 0 0 47113 1 0 0 0 0 47114 1 0 0 0 0 48115 1 0 0 0 0 48116 1 0 0 0 0 48117 1 0 0 0 0 49118 1 0 0 0 0 49119 1 0 0 0 0 49120 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 93348 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 61 8 76 77 16 23 37 35 64 92 91 32 51 50 41 27 69 43 68 7 84 60 22 63 47 80 19 75 28 74 82 25 40 62 39 78 17 57 89 2 42 65 48 21 83 34 59 58 72 53 30 14 38 18 54 12 52 88 67 56 13 9 31 49 46 24 87 66 71 93 5 55 10 20 3 36 79 26 81 86 73 45 85 90 6 15 29 4 33 70 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.43 10 0.27 11 0.27 121 0.45 16 0.28 17 0.28 2 -0.43 26 0.12 27 0.27 28 0.27 29 0.66 3 -0.57 30 0.66 32 0.14 34 -0.14 36 -0.15 37 -0.15 38 -0.14 39 -0.14 4 -0.57 40 0.14 41 0.14 42 0.08 5 -0.53 6 -0.81 7 -0.81 8 0.27 9 0.27 98 0.15 99 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 3 acceptor 1 4 acceptor 1 43 hydrophobe 1 5 donor 1 6 cation 1 7 cation 3 10 22 23 hydrophobe 3 11 24 25 hydrophobe 3 8 18 19 hydrophobe 3 9 20 21 hydrophobe 4 40 44 45 46 hydrophobe 4 41 47 48 49 hydrophobe 5 26 31 32 33 35 hydrophobe 6 34 36 37 38 39 42 rings 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 49 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00016CA400000001 > <PUBCHEM_MMFF94_ENERGY> 169.3663 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.203 > <PUBCHEM_SHAPE_FINGERPRINT> 10290309 65 18049721811706894677 10974685 15 18270377478044631896 10985338 8 17536021165451941284 11007060 377 18271524187068023177 11763715 3 17902820752901744780 11991303 11 18187081745668748791 12440610 7 18269284482774015342 12758862 11 18272368690014734544 13782708 43 17489574684426747964 13911987 19 18262507105985474781 14856354 85 18342455933055695749 15200665 1 18410852161862453827 15297060 5 18411983516794668681 15324884 4 17843104064093238481 15328829 1 17532072948314025152 15444296 8 18121232131905158439 15684970 41 18192703673623843121 15775530 1 18058716043642336553 15781502 13 18199174264908586977 15950262 2 15648437950506587749 16990350 14 17762620594534886517 19311894 1 18339355379337862175 19319366 153 17695338179596714081 21796203 349 18045532896011860625 22311459 1 18411418393218667108 22440779 20 18198354029228854610 244849 19 17630307847992225170 3610482 184 17968672596054321918 42626532 9 18193274328273846067 563151 40 18056490447867917505 563151 97 18121212078929570029 9896288 288 18269844112670606829 > <PUBCHEM_SHAPE_MULTIPOLES> 969.09 16.34 10.3 3.05 34.51 4.74 -3.29 -2.1 10.48 -22.55 -1.63 3.95 -0.69 -0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 1987.383 > <PUBCHEM_SHAPE_VOLUME> 563.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM013261: Propanedioic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]butyl-, bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester
