Toggle navigation
MCDB
Browse Metabolites
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Milk Composition Database
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
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 BMDB0062153 (7E, 9E-Octadecadienoic acid)
9965528 -OEChem-10111911303D 52 51 0 0 0 0 0 0 0999 V2000 -8.3730 2.2342 0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6965 2.8147 -0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 0.1604 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 1.5801 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 -0.8536 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 2.6398 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 -2.2691 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6674 4.0662 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7109 -3.3229 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 -0.7776 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 -1.0315 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 0.5125 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 -2.3340 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 5.0847 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 -3.0977 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5274 0.7798 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -2.5659 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -2.9454 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 -2.7181 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1726 2.0435 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4202 -0.1055 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 0.1251 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 1.6163 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 1.8308 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.5587 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3025 -0.8359 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 2.4169 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 2.5709 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 -2.2771 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -2.5537 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 4.1619 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 4.2853 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 -3.3580 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -4.3081 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 -1.6234 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3963 -0.7101 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 -1.0755 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 -0.1900 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2529 0.4544 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 1.3607 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -3.1788 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 -2.3090 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6626 4.9100 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 6.0975 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 5.0353 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 -3.0664 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 0.8695 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1982 -0.0572 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -2.6228 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -2.9827 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 -2.6685 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8103 3.0572 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 52 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 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 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 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 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 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 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9965528 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 20 12 31 43 37 28 6 21 30 1 44 13 41 18 49 3 36 16 38 50 48 35 9 45 11 22 29 19 47 39 8 14 40 27 25 10 42 32 4 34 15 17 46 26 33 7 24 23 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.65 13 0.14 15 -0.29 16 0.06 17 -0.29 18 -0.15 19 -0.15 2 -0.57 20 0.66 46 0.15 49 0.15 50 0.15 51 0.15 52 0.5 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 20 anion 3 10 12 16 hydrophobe 3 11 13 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00980FD800000002 > <PUBCHEM_MMFF94_ENERGY> 1.4453 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 11386260 185 18127976308823458006 12888983 3 17824812361728082573 13944108 23 18412829084486742752 14223995 32 17983288516303830832 14251764 75 18411135883360312910 14429114 114 18339359768483351552 14598715 104 17168984466701139221 155225 6 18411139177394656440 17810953 82 18335425660192573358 19053607 189 18269545212942596096 20058555 10 18410857638225492929 21585482 111 18408042922697072108 270888 7 18267303330308642778 2748736 6 18411128169087177326 3472631 163 18271808995077344103 5312510 48 18411981338666000946 5718773 13 9511467714400490410 57634706 306 18261949662021935503 636783 25 18337935875747273368 6898599 12 18202277052632172415 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 24.9 6.89 0.72 28.22 5.2 0.01 37.96 -1.13 -11.64 -0.08 0.23 0.05 0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 740.001 > <PUBCHEM_SHAPE_VOLUME> 250.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0062153 (7E, 9E-Octadecadienoic acid)