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Showing structure for FDB023113 ((3R,3'R,9-cis)-beta,beta-Carotene-3,3'-diol)
5280899 -OEChem-09032120313D 98 99 0 1 0 0 0 0 0999 V2000 14.8482 -2.4543 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2598 1.4474 -0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0852 -1.9694 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5476 -1.0971 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4582 -2.5665 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9545 -0.5275 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6189 -1.8692 -0.4551 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9464 0.9864 0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1159 -0.4228 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4561 -0.4479 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6327 -0.3933 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0166 1.3963 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2754 0.2787 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6896 0.6665 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0580 -2.5309 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7148 -2.4809 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2302 -0.8367 2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6446 -2.6260 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8216 0.2307 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1550 -1.0957 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3950 1.7843 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7013 1.3346 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5058 1.3441 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9969 -0.4171 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2281 2.0555 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6545 -0.9980 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2666 3.5644 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5490 -2.5059 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 1.4352 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5153 -0.2731 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7050 2.0229 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 -0.7466 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 1.3129 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 0.0901 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 1.8439 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 -0.2912 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 3.3435 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -1.7636 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 0.9630 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 0.6044 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 1.2544 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 0.3547 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6013 -2.4887 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4933 -3.6436 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6802 -0.8244 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3386 -0.9639 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5531 -1.9826 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6358 1.4660 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0689 -0.2635 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3195 0.1136 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5185 1.2458 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8444 2.4780 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1088 -3.6252 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0290 -2.2697 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2442 -2.1445 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3658 -2.0550 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8009 -3.5723 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6826 -2.2302 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1163 0.2319 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2989 -1.3289 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0259 -1.2233 2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5257 -3.0392 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7785 -3.1616 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7308 -2.8691 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1025 -0.2055 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1508 -2.1783 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6229 2.3048 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4080 2.1330 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3367 2.1110 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2247 1.7322 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9509 0.6517 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2109 2.1763 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8231 -3.3949 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8402 1.1778 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1870 1.7736 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0026 0.6675 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2862 3.9274 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6538 3.9652 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9283 3.9852 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1076 -2.9168 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9789 -2.9137 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5482 -2.9274 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0248 0.3446 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6169 0.8130 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 3.1072 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9594 -1.8115 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 0.2257 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 1.1638 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 3.7823 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 3.6799 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 3.7742 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 -2.2408 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6996 -2.2460 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -2.0297 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 -0.1034 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 1.6631 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 2.3016 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -0.6810 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 73 1 0 0 0 0 2 8 1 0 0 0 0 2 74 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 8 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 11 1 0 0 0 0 7 47 1 0 0 0 0 8 12 1 0 0 0 0 8 48 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 14 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 21 1 0 0 0 0 14 22 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 56 1 0 0 0 0 16 57 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 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 23 2 0 0 0 0 19 65 1 0 0 0 0 20 24 2 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 25 1 0 0 0 0 23 75 1 0 0 0 0 24 26 1 0 0 0 0 24 76 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 31 1 0 0 0 0 29 83 1 0 0 0 0 30 32 1 0 0 0 0 30 84 1 0 0 0 0 31 33 2 0 0 0 0 31 85 1 0 0 0 0 32 34 2 0 0 0 0 32 86 1 0 0 0 0 33 35 1 0 0 0 0 33 87 1 0 0 0 0 34 36 1 0 0 0 0 34 88 1 0 0 0 0 35 37 1 0 0 0 0 35 39 2 0 0 0 0 36 38 1 0 0 0 0 36 40 2 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 38 94 1 0 0 0 0 39 41 1 0 0 0 0 39 95 1 0 0 0 0 40 42 1 0 0 0 0 40 96 1 0 0 0 0 41 42 2 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280899 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 34 22 56 1 19 7 58 30 29 55 35 21 10 37 52 26 67 40 45 28 5 13 57 47 27 64 43 18 3 31 48 11 53 60 44 14 6 59 33 66 61 65 25 50 42 9 20 62 24 49 46 23 39 38 54 63 32 2 51 8 16 17 15 36 41 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.68 10 -0.14 11 0.14 12 0.14 13 -0.28 14 -0.28 19 -0.15 2 -0.68 20 -0.15 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 0.14 28 0.14 29 -0.15 3 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 0.14 38 0.14 39 -0.15 4 0.14 40 -0.15 41 -0.15 42 -0.15 65 0.15 66 0.15 7 0.28 73 0.4 74 0.4 75 0.15 76 0.15 8 0.28 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 -0.14 95 0.15 96 0.15 97 0.15 98 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 28 hydrophobe 1 37 hydrophobe 1 38 hydrophobe 3 3 15 16 hydrophobe 3 4 17 18 hydrophobe 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 9 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050948300000004 > <PUBCHEM_MMFF94_ENERGY> 120.0869 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.899 > <PUBCHEM_SHAPE_FINGERPRINT> 12013929 2 18333729135394277145 12559415 86 17749383738037492669 12559415 90 17847061081962146889 15219723 13 18412263943673154867 15343295 29 18413385425060586501 15538507 75 18343867727175356535 21362035 211 18412262874601624022 3092352 35 18059856212834042287 3991529 128 13406794419403995985 54131252 152 17846494860509229407 9663363 56 13830137195461151681 > <PUBCHEM_SHAPE_MULTIPOLES> 852.6 94.18 3.19 0.98 44.72 0.15 0.03 -32.53 3.5 -9.43 -0.09 2.04 -0.12 3.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 1729.753 > <PUBCHEM_SHAPE_VOLUME> 495.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023113 ((3R,3'R,9-cis)-beta,beta-Carotene-3,3'-diol)