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 BMDB0095954 (7'-Carboxy-alpha-tocotrienol)
53481530 -OEChem-09042100393D 55 56 0 1 0 0 0 0 0999 V2000 -1.6630 -1.4130 1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 3.0775 -0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3448 1.8695 0.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0069 0.5964 -1.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 -2.4923 0.2520 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2914 -2.7671 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 -2.1787 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -1.5248 -1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 -0.3288 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 -0.3391 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -3.7312 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -1.8678 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 0.8312 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 0.7842 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 1.9296 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 1.9544 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -1.5363 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 0.8857 -2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 0.7583 2.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 3.1329 1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 -0.3282 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 -0.0713 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 0.8995 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 0.7977 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6005 1.0617 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 -3.0657 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -3.5959 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 -3.0193 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 -1.3089 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 -1.3475 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 -1.7098 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 -3.5299 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -4.5752 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 -4.0498 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -1.0581 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 -2.7341 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 -2.3958 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 0.4800 -3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0082 1.9053 -3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7406 0.3144 -2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 0.7543 3.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -0.1198 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 1.6220 2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 3.8880 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 3.5670 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 2.9221 2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 0.3989 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 -1.0271 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 3.8535 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 1.4665 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 1.5484 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 0.6838 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 1.7712 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 0.3049 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2365 2.0320 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 49 1 0 0 0 0 3 25 1 0 0 0 0 3 55 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53481530 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 66 130 64 203 179 135 71 213 163 215 12 101 115 4 108 147 167 84 99 98 229 14 43 25 105 123 44 143 174 223 180 27 141 35 116 158 70 199 134 155 189 74 114 63 165 196 133 54 151 218 186 104 24 202 118 148 67 33 136 184 211 160 5 107 214 53 40 139 112 140 125 153 227 204 86 150 37 91 60 38 11 157 168 94 152 45 57 8 102 176 171 164 212 79 177 209 55 195 126 220 190 49 109 82 149 159 132 131 95 26 36 80 85 222 58 128 205 13 207 30 96 197 62 187 59 219 198 122 103 93 78 200 32 106 161 28 61 117 69 224 39 41 206 145 75 50 181 46 201 119 124 221 31 208 162 97 170 10 121 89 20 193 185 138 3 194 175 21 111 88 17 226 210 22 19 216 77 90 52 34 42 18 217 173 16 182 7 191 65 51 144 230 129 188 87 2 9 172 166 47 192 48 127 154 178 6 15 92 156 29 56 76 169 83 81 110 73 72 23 113 225 228 100 68 183 120 137 142 146 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.36 10 0.08 12 0.14 13 -0.14 14 -0.14 15 -0.14 16 0.08 17 -0.29 18 0.14 19 0.14 2 -0.53 20 0.14 21 -0.28 22 0.14 23 0.14 24 0.06 25 0.66 3 -0.65 37 0.15 4 -0.57 49 0.45 5 0.28 55 0.5 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 25 anion 6 1 5 6 8 9 10 rings 6 9 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0330103A00000001 > <PUBCHEM_MMFF94_ENERGY> 68.1978 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.681 > <PUBCHEM_SHAPE_FINGERPRINT> 10291535 26 18341050817208576674 105312 117 18335141981775898214 11273773 118 17894926135366507598 11370993 144 14707196683310089296 11640471 11 17984129362998151159 12422481 6 17095239203766089678 12788726 201 18337095882732675835 13134695 92 16890602235289375363 14142880 1 18261111868304725607 14251764 38 18198624526797261928 14251764 75 18055362327236305185 14713325 29 18338808930227481074 14931854 50 18200860808382241789 14950920 106 14201409295729425084 15183329 4 18343024381342462022 15463212 79 18334007285512490914 15475509 8 14691705634576359793 15513586 35 17098929310317186284 16994733 274 16951661646827036191 17492 54 18268689676784187637 18927931 339 9871756801635132976 21033648 29 16299514855715166669 21279426 13 18342749494871898694 21756936 100 18201167580431053739 22956985 138 16244350609288399826 283562 15 18335700589655507731 312425 83 17273988925937504356 328310 18 18060140955357491064 437795 83 17844532304936355064 444769 64 18187085019441214698 474 4 18049437050826501083 484985 159 10592049037828537625 508706 21 18340197613697861088 5283173 99 18201723981530104368 531348 171 17989491814551586462 53917941 68 18410855464919047018 58260988 647 10230594469234459969 6034566 193 18268150868673540857 6431902 208 10519988154246750220 7288768 16 18261405403201457179 9953998 17 10809332370126574750 > <PUBCHEM_SHAPE_MULTIPOLES> 491.01 12.89 3.73 1.97 35.07 1.25 0.02 -11.39 4.12 -3.65 -0.98 -2.74 -0.59 -0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 1020.813 > <PUBCHEM_SHAPE_VOLUME> 281.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0095954 (7'-Carboxy-alpha-tocotrienol)
