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 BMDB0005045 (15(S)-Hydroxyeicosatrienoic acid)
5283145 -OEChem-09032120573D 57 56 0 1 0 0 0 0 0999 V2000 0.4893 1.4333 -2.5767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6644 -1.9606 -1.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 -1.7662 0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -2.8460 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 -2.8425 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 2.4987 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8403 -2.0323 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 1.1304 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 2.4475 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 -3.7030 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 1.0696 -1.2694 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3086 -1.9670 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 3.7951 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -3.7378 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 -1.1961 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 1.9744 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 3.7345 1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9499 -0.1331 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -2.3884 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0867 0.5436 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 1.5383 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 1.9881 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 2.4196 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 -3.8806 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 -2.4485 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -1.8074 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -3.1869 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 3.2550 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 2.8161 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 -1.0140 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 -2.4684 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 0.8281 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 0.3956 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 1.7055 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7998 2.1020 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 -3.3469 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -4.7319 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 0.0283 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 -1.5943 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 -2.9916 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1214 4.1655 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 4.5275 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 -4.1041 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 -4.4339 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 -1.5635 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 3.0394 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 3.4010 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8113 3.0412 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5367 4.7232 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5433 0.2879 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 1.3214 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1499 0.5176 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 0.0193 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 0.4776 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 2.7124 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 3.4824 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 -1.0894 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 19 1 0 0 0 0 2 57 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 21 2 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283145 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 125 40 39 3 28 33 37 2 68 96 8 56 100 70 99 106 98 91 128 7 4 26 30 38 116 61 88 25 123 60 53 84 43 109 71 44 23 122 75 127 67 104 12 13 41 103 76 24 5 65 118 95 77 52 6 22 63 9 107 29 27 115 81 94 89 66 132 121 78 64 69 11 54 97 21 55 82 36 16 108 72 90 92 85 45 57 42 101 79 119 80 34 59 49 62 32 114 47 87 129 105 112 73 14 15 102 86 46 133 10 126 17 120 131 117 20 113 74 93 111 130 110 19 124 83 51 18 48 58 31 50 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.68 11 0.42 12 0.14 14 0.06 15 -0.29 16 -0.29 18 -0.29 19 0.66 2 -0.65 20 0.28 21 -0.15 22 -0.29 23 -0.15 3 -0.57 45 0.15 46 0.15 50 0.15 51 0.4 54 0.15 55 0.15 56 0.15 57 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 19 anion 4 6 8 9 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509D4900000001 > <PUBCHEM_MMFF94_ENERGY> 12.4461 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.577 > <PUBCHEM_SHAPE_FINGERPRINT> 11112241 14 17772156822196411969 12422481 6 18189599692221570664 13402501 40 18191868916137826411 13757389 114 17257669235893080108 14178342 30 17761780967320523150 14932702 115 17831063248481749622 17913733 40 18200870802982220656 23559900 14 18261119538821281221 5047190 48 18120374521472600908 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 10.71 6.23 1.47 2.71 2.11 -0.31 -5.94 4.56 -8.18 0.75 -0.49 -0.71 3.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 855.277 > <PUBCHEM_SHAPE_VOLUME> 281.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0005045 (15(S)-Hydroxyeicosatrienoic acid)
