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 FDB093475 (DHMBOA hexose)
11079589 -OEChem-12282203023D 48 50 0 1 0 0 0 0 0999 V2000 1.9925 -0.6536 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 1.4038 0.5646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7717 0.6311 0.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 -1.7203 -0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 2.5835 0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -3.0224 -1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -0.1405 0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 3.0404 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 3.4302 0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2843 -3.2225 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 1.9753 -0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 0.4232 0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3784 -1.0793 0.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4431 1.1842 0.6203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0455 -1.3582 -0.6846 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1569 0.7611 -0.0890 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6934 -2.8422 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 1.0527 -0.0371 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0675 2.2912 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 -0.3574 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 0.6758 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 -1.6642 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 0.3906 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 -1.9457 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 -0.9206 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 3.3067 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 -4.2228 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 0.8155 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 -1.4930 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 1.0319 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -1.0359 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 1.0937 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 -3.2109 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 -3.4463 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 0.8688 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 0.1263 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4360 -1.3641 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 2.8335 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 -2.4798 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 -2.4165 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 1.1636 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7775 -1.1354 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5092 3.9880 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 2.4078 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 3.8050 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 -4.0414 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -4.3312 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8553 -5.1765 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 36 1 0 0 0 0 4 13 1 0 0 0 0 4 37 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 17 1 0 0 0 0 6 39 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 19 2 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11079589 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 73 112 17 13 58 28 16 101 44 88 39 87 33 60 22 93 99 7 67 30 6 80 100 110 24 43 48 9 23 81 95 72 102 21 82 11 19 34 91 26 90 70 52 62 35 108 111 15 104 69 49 4 78 89 3 85 38 66 56 8 75 46 74 36 63 92 42 96 98 83 45 59 2 41 50 14 65 47 109 51 105 71 25 5 76 97 86 37 68 106 18 113 20 54 29 94 64 12 27 79 57 103 53 61 77 107 84 31 55 40 32 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.56 10 -0.36 11 -0.14 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.62 19 0.57 2 -0.56 20 0.08 21 0.12 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.28 27 0.28 3 -0.68 36 0.4 37 0.4 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.15 42 0.15 5 -0.68 6 -0.68 7 -0.36 8 -0.32 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 20 21 22 23 24 25 rings 6 7 11 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 00A90FA500000001 > <PUBCHEM_MMFF94_ENERGY> 91.0508 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.354 > <PUBCHEM_SHAPE_FINGERPRINT> 105312 117 17460582625119904669 10616163 171 18412265034156478374 1100329 8 17330558639887940106 11828532 37 16450107619152988283 13402501 40 18412828014074859763 13583140 156 18059282219222204820 13642711 20 17397807000642593765 138480 1 16103602516784443569 13911882 115 18130795572737906934 14790565 3 17329996205552640412 15042514 8 18335426811654803987 15196674 1 18411983597871552578 15352361 1 18338237188523003179 17492 89 18409730690293973562 1813 80 17530965834351333965 19141452 34 18412271653339196891 19958102 18 18116421566954277949 21133410 171 17616195543289335443 221490 88 18413674608622293952 22393880 68 18339085865739926646 23557571 272 18412546487600427756 23559900 14 18269549447574705400 350125 39 18341613772047899704 4214541 1 18410573946534104040 463206 1 18050007984998109603 5104073 3 18271240535091617960 5283173 99 18263075535520684037 5309563 4 18195247947720222235 59755656 215 18409446955837248791 6433294 58 18267586806002102810 6823239 73 18128825140685206966 7399639 24 18125147488426841856 9709674 26 18341052904425525894 > <PUBCHEM_SHAPE_MULTIPOLES> 491.97 11.38 4.65 0.88 7.8 1.11 0.17 3.18 -0.21 -4.6 0.47 0.1 0.04 2.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 1043.646 > <PUBCHEM_SHAPE_VOLUME> 270 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB093475 (DHMBOA hexose)
