Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
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 FDB012471 (Malabaricano)
13870570 -OEChem-09042105593D 49 51 0 1 0 0 0 0 0999 V2000 0.0081 0.3078 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 0.0807 1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8774 0.3993 -0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 2.0776 -0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0363 0.7810 1.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 -1.7916 -0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6861 -1.8578 -0.6127 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1170 -0.6003 0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0504 -0.3694 -0.6142 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5293 -3.0728 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -2.6331 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 0.1112 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -0.0631 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 -0.2319 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5321 0.0293 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 1.1150 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 0.1293 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7743 0.4264 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 0.3130 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6557 1.7732 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6914 0.4130 2.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 1.4288 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8411 0.5048 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -0.9535 2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2007 1.6833 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -1.5591 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -2.3227 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 -0.9058 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 0.0385 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -3.3436 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 -3.9086 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -2.9638 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 -3.6771 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -2.6308 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 -2.2022 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -1.0182 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 -0.1199 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 1.3933 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 0.0519 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 2.5513 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7398 0.5576 3.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6766 1.7124 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8991 0.8828 2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -1.0978 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 -1.9074 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 -0.6632 2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3994 2.0402 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3743 2.4015 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1176 1.5902 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 42 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13870570 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 97 120 153 98 22 38 157 82 41 78 74 76 102 117 164 35 168 47 19 129 48 33 86 55 165 28 151 10 42 80 162 43 107 106 60 142 160 27 158 39 15 9 145 88 81 70 45 87 99 154 155 3 111 77 91 146 56 101 58 83 169 95 133 64 136 126 11 46 12 104 132 112 68 34 59 72 18 110 150 2 138 131 140 4 85 103 125 139 67 50 71 44 135 90 20 89 116 65 105 118 73 75 121 113 31 6 32 40 29 21 123 79 51 161 49 152 119 61 159 137 7 63 147 52 109 26 100 23 115 130 127 134 8 148 124 143 53 156 62 25 114 84 13 54 149 122 92 128 163 37 36 166 66 16 17 170 96 57 108 14 144 30 93 167 141 1 94 24 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.56 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.45 43 0.45 5 -0.53 8 0.42 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 6 7 8 9 rings 6 12 14 16 18 20 22 rings 6 13 15 17 19 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00D3A5EA00000005 > <PUBCHEM_MMFF94_ENERGY> 87.5848 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.597 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 16443068283416915281 10369192 42 15142669431044106830 10670039 82 17988096512562632344 11045977 3 16732985335938166456 11265709 11 10953456332024284287 11370993 144 16877660184138344650 12236239 1 18335696182891473790 12422481 6 18113610171292820348 12596602 18 17240484719000655769 12616971 3 18187917405113616710 12633257 1 17749393680364452826 13533116 47 17274831195216241670 13583140 156 17896045501731346113 13631057 29 18200307870736390303 13782708 43 15140948548768999288 14341114 176 16950567687874924612 14739800 52 16988269877240974426 15188451 53 14779838229944873529 15348495 7 16877950472288187641 173720 79 18273206500188853998 1813 80 11458422448996581418 18335252 98 13110669601394358477 204376 136 18412270548958004327 21033648 29 17749683887579043663 21033650 10 16342605914693086216 22122407 14 18113625585936609925 22182313 1 18119522142394587942 23559900 14 16878802473815170071 23569917 315 18272933821195325511 23569943 247 13191158151736869304 25147074 1 18200574956544167255 2767999 5 18273492377311786361 2916195 48 16630801110482697034 3004659 81 12175633849909881732 312425 54 15647050460662666113 3472631 163 18058734735931261188 351380 3 10809341152490662721 4073 2 16009038323389888696 4340502 62 18040443183023880595 465052 167 17603305930279887602 474 4 18411704287447621782 5104073 3 18190733318990856514 59755656 520 18059861674666048471 6058803 2 16985192237548432019 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 15.38 2.22 1.73 2.13 1.51 0.57 -9.11 2.94 -1.4 -1.19 0.82 -0.09 -1.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 1039.765 > <PUBCHEM_SHAPE_VOLUME> 271.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB012471 (Malabaricano)
