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Showing structure for FDB014618 ((S)-Citronellal)
443157 -OEChem-10171922493D 29 28 0 1 0 0 0 0 0999 V2000 4.8394 0.4280 0.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 -0.2013 -0.3351 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0445 -0.0885 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -0.9025 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 0.7189 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 -1.6472 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -0.7337 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 0.1849 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 0.7274 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6349 0.3002 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 1.2138 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 0.1315 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -0.4090 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 0.9689 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 -0.6418 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -1.9713 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 0.4254 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 1.7540 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -2.2968 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -1.7172 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -2.0535 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5661 -1.4429 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 1.0504 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 -0.4734 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7158 1.2742 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4679 0.1919 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3099 2.2153 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 1.0351 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 1.2409 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443157 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 78 43 39 26 77 33 71 66 14 72 76 11 63 22 44 2 51 42 59 37 62 27 68 53 29 58 18 24 21 64 9 16 74 75 13 50 70 7 40 1 67 35 54 38 61 5 25 69 36 52 73 28 31 60 34 49 47 19 65 17 20 57 32 55 45 8 30 10 3 23 4 56 41 15 46 12 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 10 0.14 11 0.14 22 0.15 23 0.06 4 0.14 5 0.06 7 -0.29 8 -0.28 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 6 hydrophobe 3 8 10 11 hydrophobe 5 2 3 4 5 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0006C31500000006 > <PUBCHEM_MMFF94_ENERGY> 10.9953 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.338 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 17703793621513611635 11401426 45 15985103020214748248 11543360 7 14045734971843440976 12251169 10 16950285134813696499 12932764 1 14836401398417754543 13690532 89 7853580097422242672 14123238 8 18333452058031281323 14252887 29 12973595621917303360 14325111 11 18411982438557319799 14897335 6 18272931630819084182 14993402 34 15195284235311504689 15219456 202 18335417915812273839 15501527 16 18411420617816469441 15775835 57 18131070437427392783 177051 138 11314309459758987891 17834072 8 17988653986753874854 17834076 25 17918557929274412496 18186145 218 18342745074263906623 20211469 26 8358258138042558735 20279233 1 18187372025528635467 20432913 95 12973879304006226048 20645464 45 18040716974261614323 20645476 183 15554441899485591813 20645477 56 18335139791374134621 20645477 70 17917155996341822694 20711985 327 15357699699204671071 20871999 31 14476953489745767853 21119208 17 14405187265909262489 21501925 9 10737284666796864302 22485316 2 12823298991980420196 23402539 116 17749383810914591391 23402655 69 17132119000677125513 42 15 16298383548101502872 449060 50 18408606967560620421 81539 233 18412827980374309806 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 9.17 1.25 0.84 1.23 0.25 0.06 -2.91 -1.3 0.26 0.21 -0.45 -0.11 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 404.296 > <PUBCHEM_SHAPE_VOLUME> 140.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014618 ((S)-Citronellal)