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Showing structure for FDB008045 (Dipropyl disulfide)
12377 -OEChem-09042103453D 22 21 0 0 0 0 0 0 0999 V2000 0.8590 1.2910 0.5615 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 1.2846 -0.5634 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -0.1318 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2042 -0.1344 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 0.0316 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 0.0341 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -1.1882 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 -1.1869 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 0.8178 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -0.4263 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 0.8147 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 -0.4355 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 0.3342 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -0.9213 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0029 0.3418 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -0.9193 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -0.9140 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0162 -1.2939 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -2.1624 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -0.9064 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0143 -1.2963 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -2.1609 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12377 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 89 48 90 44 54 73 43 55 23 77 72 76 33 85 34 13 19 84 24 60 49 61 2 83 74 78 53 38 20 80 56 45 64 71 75 3 59 30 52 46 37 29 88 50 42 4 65 10 32 70 47 15 6 41 51 9 82 5 31 67 66 63 86 68 36 69 8 35 27 22 7 17 21 62 28 18 11 58 40 57 87 12 39 26 25 81 79 14 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.23 2 -0.23 5 0.23 6 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 7 hydrophobe 1 8 hydrophobe 3 1 3 5 hydrophobe 3 2 4 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 0000305900000001 > <PUBCHEM_MMFF94_ENERGY> -6.0712 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.316 > <PUBCHEM_SHAPE_FINGERPRINT> 10149128 111 9295288365123559399 14251710 61 18410578387493221859 14252887 29 17704077274561188782 14390081 3 8862946086693685789 177051 138 18411419501340951462 18342897 55 12107787423406601992 20201158 50 18409167696947689666 20211469 26 18273210885344857221 20281407 28 18408885122485569072 20605781 2 9367351431530201083 20671657 53 17822011999588999340 20711978 1 18408323306409184924 20724930 31 18411981373368279832 21119208 17 15647052663822236675 21293036 1 14996004345525588756 22485316 2 18410569591399952804 23500284 214 10087638225719979981 > <PUBCHEM_SHAPE_MULTIPOLES> 172.34 8.04 1.45 0.81 0.01 0.14 0 -5.08 0 0 0 0 0.1 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 274.153 > <PUBCHEM_SHAPE_VOLUME> 121.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008045 (Dipropyl disulfide)