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Showing structure for FDB022692 (Phosphorylcholine)
135437 -OEChem-10181910203D 25 24 0 1 0 0 0 0 0999 V2000 2.6005 0.0469 0.0693 P 0 0 2 0 0 0 0 0 0 0 0 0 1.1458 -0.5878 0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 -0.1712 -1.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 -0.8473 0.6461 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6047 1.5331 0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -0.0093 0.0006 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2515 -0.7006 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 0.0645 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 -0.7993 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 1.3982 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 0.0727 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 -0.7528 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -1.7270 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 -0.9246 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 0.3632 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 0.8203 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 -0.8452 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 -0.2896 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -1.8049 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 1.3437 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 2.0374 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 1.8040 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 0.1356 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 1.0813 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 0.4699 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 11 1 0 0 0 0 3 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M CHG 2 4 -1 6 1 M END > <PUBCHEM_COMPOUND_CID> 135437 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 1.44 10 0.5 11 0.28 2 -0.55 25 0.5 3 -0.77 4 -0.95 5 -0.95 6 -1.01 7 0.5 8 0.5 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 4 1 3 4 5 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 0002110D00000001 > <PUBCHEM_MMFF94_ENERGY> 9.8063 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.412 > <PUBCHEM_SHAPE_FINGERPRINT> 10922523 26 17417538998995540116 11062470 55 12031789162588825515 12162725 195 18343300370590861672 12932764 1 17530678801338652506 14144814 61 18408602539491542906 14325111 11 18407759244000666131 14390081 3 18409448098240449265 15310529 11 17917996061979881759 18186145 218 18407761425939082328 190213 19 17603866714820627275 20279233 1 15267055934835472231 20645477 56 16845290506219603345 20653085 51 17916881127098243785 21028194 46 17967249797357684459 3248919 1 17775566454972411142 > <PUBCHEM_SHAPE_MULTIPOLES> 201.77 6.81 1.15 1.13 1.53 0.4 -0.56 -0.46 0.29 -0.1 0.27 -0.13 -0.03 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 356.822 > <PUBCHEM_SHAPE_VOLUME> 135 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022692 (Phosphorylcholine)