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Showing structure for FDB014472 ((2E,7R,11R)-2-Phyten-1-ol)
5366244 -OEChem-10171917403D 61 60 0 1 0 0 0 0 0999 V2000 -0.5321 5.1749 1.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -2.9473 0.0276 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1826 -3.1566 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -1.6521 0.5668 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1983 -2.2573 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 -2.4721 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -1.5344 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 -0.1343 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 -1.3542 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 0.0422 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -3.2745 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 0.3899 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1030 -2.0461 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2668 0.3130 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 1.8978 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7650 0.1765 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 1.6707 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 2.3793 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 1.8277 -1.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 3.2027 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 3.7543 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 -3.6694 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 -4.2057 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -2.9965 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 -1.9160 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9243 -1.2124 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -2.4373 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 -2.3021 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 -3.5364 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 -1.3310 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -0.7820 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 0.3903 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 0.1102 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -2.1154 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 -1.4927 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 0.1894 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 0.7966 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -2.4962 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -4.2259 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 -3.3751 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 -0.1332 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 0.2208 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3203 -3.0964 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 -1.4411 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1483 -1.9263 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -0.4493 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 2.4144 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 2.2336 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 0.8514 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 0.4193 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 -0.8457 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1934 2.4885 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3624 1.7510 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7518 1.8121 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 0.7543 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 1.9853 -2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2627 2.2965 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 3.5296 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 3.4663 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 3.4196 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 5.5120 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 61 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5366244 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 8 96 83 78 11 56 65 86 39 57 49 112 38 99 6 58 52 20 64 41 73 5 68 97 36 74 69 54 115 67 40 9 75 61 30 47 107 46 17 32 72 114 45 23 102 44 100 77 85 82 7 48 4 93 13 43 92 27 37 28 79 80 22 66 50 71 53 21 60 98 113 109 94 42 26 24 2 91 101 33 10 95 59 19 88 18 25 16 103 35 55 31 104 105 87 111 34 81 15 106 62 51 84 14 108 3 70 89 63 90 76 12 110 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 15 0.14 18 -0.28 19 0.14 20 -0.29 21 0.42 58 0.15 61 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 13 hydrophobe 1 19 hydrophobe 3 14 16 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0051E1E400000001 > <PUBCHEM_MMFF94_ENERGY> 21.0383 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 18262534645162659446 11059048 146 17909843032968060072 12788726 201 18336275651626647692 13402501 40 18339923830442711010 14123250 116 18051132493044774417 14251757 5 18191594253664471268 14251764 38 18123467181530537218 14363568 33 18049170161336922121 14647877 51 17981886651335660752 15322535 138 18049434847535074128 20765182 40 18410564107539015032 21734292 116 18338234976830753172 392239 28 18411422821282281408 469060 322 18115043968815146083 5047190 69 18341040935317354680 532947 4 17979626064224154759 5895379 119 17907006279994163666 9980921 221 18124062095363532980 9981440 41 18113899351172653483 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 11.02 5.96 1.2 13.53 4.8 0.13 -0.22 -1.16 -2.94 2.24 0.24 0.55 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 784.963 > <PUBCHEM_SHAPE_VOLUME> 270.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014472 ((2E,7R,11R)-2-Phyten-1-ol)