Toggle navigation
Browse
Foods
Compounds
Nutrients
Contents
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 FDB013068 (3-Acetoxy-3-methyl-1-phenylbutane)
7633 -OEChem-09042106173D 33 33 0 0 0 0 0 0 0999 V2000 -2.6002 -0.0152 0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 -1.4590 -1.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 1.0682 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 0.7470 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 0.4787 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 2.3315 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 1.2482 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 0.1493 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -1.1716 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 1.1732 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -1.2259 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -1.4763 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 0.8684 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 -0.4564 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 -2.2601 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 1.6074 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4791 -0.0828 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -0.3474 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 1.3481 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 3.1772 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 2.1689 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 2.6189 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 1.1977 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 0.5072 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 2.2231 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -1.9723 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 2.2080 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 -2.5077 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 1.6626 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 -0.6936 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2275 -1.9893 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 -2.3475 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 -3.2282 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7633 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 11 34 21 19 13 33 28 14 30 25 16 24 31 23 35 17 9 26 12 5 6 32 29 2 8 4 22 20 15 27 18 10 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.43 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 0.06 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 3 0.28 30 0.15 5 0.14 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 3 3 6 7 hydrophobe 6 8 9 10 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00001DD100000001 > <PUBCHEM_MMFF94_ENERGY> 40.0075 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410852157710177144 10616163 171 18341616992635224222 10618630 7 18336551637155457027 121448 382 17458061603380106418 12173636 292 18267866090645446557 12500047 106 18188202083502953685 12932764 1 17676767557231522120 13296908 3 18413388730961213546 13705890 14 18413390930448640784 14144814 61 18271524195985161416 14965852 173 18412264995575658288 15309172 13 15841835555340248284 15375462 189 17988085615813526802 17834074 16 18412829075253151926 18186145 218 18261396585971032600 19422 9 18410862049040595036 200 152 18059283336113609773 20442098 301 18273491290932928366 20645477 56 18187079512454657005 20645477 70 18131063793208003286 20871999 31 18260820501970632237 21524375 3 17340408125659661161 221490 88 18411144649604939226 23402539 116 17458340819789516284 23402655 69 18335422318802722060 23557571 272 18408609166473281748 23559900 14 18339074875203277330 25610 137 18339083820871029560 2871803 45 18261949747277716211 3248919 1 18270106925365095824 3312278 4 18342177735043728456 4921388 177 17749112196771335907 5104073 3 18412261723316747888 58051976 100 18410016511371061700 58051976 378 18341610460358803420 6049 1 18202274840290920008 633830 44 15647343979186025596 74978 22 18338511933090749704 8809292 202 18408889533411895906 93112 12 18410853222751114884 9709674 26 18271808956327179542 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 7.72 2.2 1 4.89 0.33 0.14 1.37 0.68 -1.89 -0.29 -0.74 -0.07 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 602.987 > <PUBCHEM_SHAPE_VOLUME> 172.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB013068 (3-Acetoxy-3-methyl-1-phenylbutane)