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 CHEM012959: Phosphoric acid, (1-methylethylidene)di-4,1-phenylene tetraphenyl ester
9874825 -OEChem-09292107583D 83 88 0 0 0 0 0 0 0999 V2000 -5.2309 -0.1964 -0.5053 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 -0.1960 0.5055 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.6799 0.8734 0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 0.8760 -0.5829 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0988 -1.3508 -0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4679 -0.8927 0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 -1.3414 0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4618 -0.9036 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 0.3730 -1.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5600 0.3734 1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0472 4.0323 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 3.1673 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 3.1981 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 5.0053 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 5.0015 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 3.2859 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 3.3083 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 2.2778 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 2.3075 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 2.5153 1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 2.5282 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 1.5071 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 1.5273 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 1.6258 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 1.6377 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 -2.5411 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6275 -0.2594 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1657 -2.5310 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6265 -0.2802 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 -3.4653 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6295 -0.9629 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -3.4470 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6228 -0.9931 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3141 -2.8305 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8070 1.0901 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2928 -2.8280 1.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 1.0684 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 -4.6789 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8110 -0.3172 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -4.6601 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8095 -0.3574 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 -4.0442 -2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9886 1.7360 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -4.0410 2.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0034 1.7041 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 -4.9683 -2.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9905 1.0323 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 -4.9570 2.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9997 0.9912 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 5.6985 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3937 4.4743 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 5.6184 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1915 5.5685 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 5.7323 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 4.4651 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 3.9568 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 3.9843 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 2.1667 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 2.2011 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7833 2.6107 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 2.6179 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 0.8282 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 0.8481 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -3.2450 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4949 -2.0142 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -3.2209 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4799 -2.0437 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1489 -2.1456 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0576 1.6789 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 -2.1495 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 1.6641 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -5.3986 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5912 -0.8650 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -5.3734 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5853 -0.9124 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2817 -4.2703 -3.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1287 2.7869 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2487 -4.2730 3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1520 2.7542 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4296 -5.9133 -3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9105 1.5351 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 -5.9015 3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9236 1.4861 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 10 2 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 20 1 0 0 0 0 16 56 1 0 0 0 0 17 21 1 0 0 0 0 17 57 1 0 0 0 0 18 22 2 0 0 0 0 18 58 1 0 0 0 0 19 23 2 0 0 0 0 19 59 1 0 0 0 0 20 24 2 0 0 0 0 20 60 1 0 0 0 0 21 25 2 0 0 0 0 21 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 23 25 1 0 0 0 0 23 63 1 0 0 0 0 26 30 2 0 0 0 0 26 34 1 0 0 0 0 27 31 2 0 0 0 0 27 35 1 0 0 0 0 28 32 2 0 0 0 0 28 36 1 0 0 0 0 29 33 2 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 30 64 1 0 0 0 0 31 39 1 0 0 0 0 31 65 1 0 0 0 0 32 40 1 0 0 0 0 32 66 1 0 0 0 0 33 41 1 0 0 0 0 33 67 1 0 0 0 0 34 42 2 0 0 0 0 34 68 1 0 0 0 0 35 43 2 0 0 0 0 35 69 1 0 0 0 0 36 44 2 0 0 0 0 36 70 1 0 0 0 0 37 45 2 0 0 0 0 37 71 1 0 0 0 0 38 46 2 0 0 0 0 38 72 1 0 0 0 0 39 47 2 0 0 0 0 39 73 1 0 0 0 0 40 48 2 0 0 0 0 40 74 1 0 0 0 0 41 49 2 0 0 0 0 41 75 1 0 0 0 0 42 46 1 0 0 0 0 42 76 1 0 0 0 0 43 47 1 0 0 0 0 43 77 1 0 0 0 0 44 48 1 0 0 0 0 44 78 1 0 0 0 0 45 49 1 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 48 82 1 0 0 0 0 49 83 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9874825 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 10 12 29 5 31 41 20 24 9 39 28 21 19 44 43 36 27 33 32 23 22 14 37 30 15 38 42 35 11 34 8 26 17 25 18 7 16 13 3 6 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 75 1 1.51 10 -0.7 11 0.29 12 -0.14 13 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.51 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 0.08 28 0.08 29 0.08 3 -0.35 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.35 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 49 -0.15 5 -0.35 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.35 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.35 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.35 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 10 acceptor 1 9 acceptor 3 11 14 15 hydrophobe 6 12 16 18 20 22 24 rings 6 13 17 19 21 23 25 rings 6 26 30 34 38 42 46 rings 6 27 31 35 39 43 47 rings 6 28 32 36 40 44 48 rings 6 29 33 37 41 45 49 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> 1 > <PUBCHEM_CONFORMER_ID> 0096AD8900000001 > <PUBCHEM_MMFF94_ENERGY> 150.9969 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.676 > <PUBCHEM_SHAPE_FINGERPRINT> 10677394 353 18343024368061771825 117089 54 18125437763686047150 15392192 29 18201441402203694421 15684393 108 17749109967540955962 15776043 110 18410299108051557779 16628084 112 18261109622332215937 19841028 212 18115306661630943801 21647283 7 12751223831536664813 6057620 51 18261682489449760136 > <PUBCHEM_SHAPE_MULTIPOLES> 969.14 31.84 7.77 2.3 0.04 4.62 0.01 7.73 -0.07 0.07 -0.01 0 3.04 -9.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 2087.023 > <PUBCHEM_SHAPE_VOLUME> 530.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM012959: Phosphoric acid, (1-methylethylidene)di-4,1-phenylene tetraphenyl ester
