Toggle navigation
BMDB
Browse
Metabolites
Biospecimens
Classes
Pathways
Proteins
Reactions
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Bovine Metabolome Database
Citing the BMDB
Wishart Research Group
TMIC Wishart Node
Contact Us
metabolites
pathways
proteins
reactions
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for BMDB0003112 ((3R,3'R,13-cis)-b,b-Carotene-3,3'-diol)
21764392 -OEChem-12272223113D 98 99 0 1 0 0 0 0 0999 V2000 9.9045 6.1789 -0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9538 4.9450 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3163 2.4723 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9444 1.4126 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7036 3.9457 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4667 2.8653 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4863 4.8455 -0.3421 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4737 3.6201 0.3213 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1557 1.9983 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6762 1.3557 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6173 4.3621 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0591 3.6993 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4109 2.8625 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2720 2.4079 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6035 1.6406 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8982 2.3501 -2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0562 0.5452 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6772 0.8996 -2.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8982 0.5675 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9592 0.0911 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2971 2.4832 1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0225 2.4577 1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6614 0.0457 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6191 0.0060 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3205 -1.3771 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8302 -1.2263 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4565 -2.3705 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5857 -2.5356 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0523 -1.8410 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 -1.2624 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5888 -3.2144 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 -2.4224 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 -3.5740 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -2.3169 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -4.9399 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 -3.4227 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 -6.0708 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 -4.8292 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -5.0979 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 -3.2450 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 -4.0620 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0739 -4.2498 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2952 4.0078 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3649 4.3385 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4748 2.8761 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8443 3.4206 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9038 4.8683 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1458 3.1342 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0504 4.6898 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6459 4.8688 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4942 4.4863 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1359 4.0285 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5104 0.6198 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8643 1.5815 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4542 2.0922 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7332 1.3044 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9701 2.8934 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6746 2.7474 -2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8091 -0.5218 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0032 0.6643 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2345 0.8129 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4215 -0.1659 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8509 1.4464 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5632 1.0246 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7635 -0.0831 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5717 -0.8041 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3023 3.1542 2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3227 2.5847 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4025 1.4801 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7585 1.4950 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1705 3.1216 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1816 2.8615 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4576 6.4718 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9386 5.4000 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 0.6997 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0100 0.9027 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0739 -2.1889 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1841 -3.4239 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0909 -2.2569 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2266 -2.6038 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2247 -2.5910 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 -3.4467 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 -1.0999 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9569 -0.3053 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 -3.9998 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0495 -3.4080 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -2.7419 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 -1.3232 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4028 -6.0374 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 -7.0424 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -6.0359 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 -4.9651 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 -5.0103 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 -5.6394 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 -6.1168 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -2.2208 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 -3.0233 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 -5.2885 0.0181 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> 21764392 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 91 107 141 65 56 41 180 190 140 1 72 9 17 23 132 10 178 98 165 142 55 146 179 61 115 118 114 59 29 110 25 2 51 109 106 19 149 102 60 123 138 83 145 74 177 48 4 87 73 183 103 124 164 67 88 131 81 101 57 86 34 71 120 62 43 135 21 189 184 63 153 192 82 20 37 93 38 170 193 188 44 122 144 6 150 168 3 84 147 18 152 31 28 35 151 46 181 108 162 50 76 173 64 104 49 143 186 54 7 112 79 13 148 154 75 16 134 22 159 39 26 47 182 11 92 40 53 166 191 126 133 94 157 70 85 160 176 130 185 52 24 33 95 156 32 8 113 90 171 77 161 129 96 42 169 78 155 172 69 116 14 187 125 99 128 45 100 97 127 36 12 80 105 163 30 89 136 139 15 66 137 175 121 117 174 68 119 111 58 158 167 27 > <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> 014C192800000005 > <PUBCHEM_MMFF94_ENERGY> 121.4533 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.899 > <PUBCHEM_SHAPE_FINGERPRINT> 11578821 258 18412262860924424451 13530399 1 18410011043798936223 14201967 126 18340206388505762176 15145344 44 18411417310939467615 15538507 64 18267015237261998784 2026 5 9223231845086529147 20501277 180 18412547587196542615 20609170 45 18338811049297551198 20982279 24 11959725023865290807 21057603 308 18060139851408277328 21136928 126 18409443671485181506 21362267 2 18261944147373300103 3918712 181 18339363076373508722 > <PUBCHEM_SHAPE_MULTIPOLES> 852.6 65.74 10.5 1.15 60.93 2.76 -0.31 -110.97 -9.35 -17.14 0.78 0.27 -1.19 -1.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 1730.433 > <PUBCHEM_SHAPE_VOLUME> 496.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0003112 ((3R,3'R,13-cis)-b,b-Carotene-3,3'-diol)
