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 BMDB0000553 (3L,7D,11D-Phytanic acid)
9972843 -OEChem-09232116193D 62 61 0 1 0 0 0 0 0999 V2000 8.5667 0.5517 1.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4623 1.3490 1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.1244 -0.7656 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7600 0.3411 -0.4602 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0973 -0.2096 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 -0.0826 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 0.3053 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -0.5422 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 -0.2454 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 -0.4465 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3364 -0.0513 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 -1.1867 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 1.6356 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4472 -1.0133 -0.7130 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4301 -0.7186 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 1.8631 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8491 -0.5110 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0487 0.3931 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4124 -2.0839 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2360 0.9664 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8659 -1.2578 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 0.8191 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -0.3092 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 -0.0917 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 0.2058 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -1.2989 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 0.3568 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -1.1721 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 -0.1032 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 1.3940 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 -1.6071 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -0.1156 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 0.1795 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 -1.3245 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -0.8444 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 0.6084 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5367 1.0221 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3720 -0.4462 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 -0.8720 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8072 -2.2536 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 2.0954 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.8660 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 2.1243 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3238 -1.2011 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 -0.3300 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2214 -1.7942 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 2.2712 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8132 2.1580 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 2.3476 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8905 -0.9362 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 1.1466 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9962 0.4553 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -2.0296 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4020 -1.9740 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0452 -3.0863 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1085 1.4678 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2838 1.0761 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6346 1.4957 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8784 -0.8676 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8758 -1.1608 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6272 -2.3256 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7388 0.8290 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 62 1 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9972843 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 64 56 14 38 28 75 48 66 53 60 11 35 54 68 55 6 72 3 62 44 39 20 59 36 49 43 65 34 73 18 63 15 69 23 57 17 61 52 40 30 5 32 78 12 51 50 37 26 77 2 46 74 19 16 21 25 27 24 76 79 13 22 47 41 33 45 9 42 7 4 31 10 71 8 70 67 29 58 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 18 0.06 2 -0.57 22 0.66 62 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 13 hydrophobe 1 16 hydrophobe 1 19 hydrophobe 1 2 acceptor 3 1 2 22 anion 3 17 20 21 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 00982C6B00000001 > <PUBCHEM_MMFF94_ENERGY> 24.0958 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.579 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17132115749618835031 106641 1 18343020007984066430 11638347 137 18186798055248399562 13885169 127 18261675883832100957 14123256 10 17312823775578336627 14150022 121 17131561540414959753 14170010 4 18412826906563894212 14251764 18 18412268328523021077 14251764 46 18410293618281590606 14428016 248 15195571221200826635 14617042 71 17417524839290700056 15152005 1 13987433218270109848 15183329 4 15430040929167873918 15510794 2 18334858294796363618 155225 1 16558745755299234056 15690457 1 18333452049726657575 15716309 27 18059855056174205687 16120349 18 17988920098005242176 1754911 235 9007059042177799907 18335252 114 11097858509830787086 20621476 8 10375872969985326243 20812841 46 17847061103584241128 21095123 145 14764341674772159829 21150785 3 14851607683153523887 21267235 1 18260553316566438629 21362267 20 18271806852823087183 21362267 313 17823411609102973121 22224240 67 18272652350518109335 232437 2 18334298656574061335 246663 6 18334582335063965871 33684 2 16008467638500676655 34797466 226 16917353637008543260 5758199 1 14405186157855127983 59682541 35 18342178886474927659 59682541 52 11386362622356160584 67123 10 18334860519409763279 8209 1 17458348537397438791 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 35.61 1.51 1.02 29.78 0.06 -0.23 -7.45 -9.22 -0.79 0.06 -1.47 0.19 2.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 815.901 > <PUBCHEM_SHAPE_VOLUME> 278.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0000553 (3L,7D,11D-Phytanic acid)
