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 FDB011941 (Marshrin)
73193397 -OEChem-09042105393D 35 38 0 1 0 0 0 0 0999 V2000 2.3195 -0.0728 1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 0.0043 -1.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 -1.5758 -1.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 -1.4004 -0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 2.1732 -0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 -3.0901 -0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 -1.0058 0.6502 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5130 -1.0474 0.8475 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9016 -0.6186 -0.4419 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2188 -0.5094 -0.7344 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9096 -1.9328 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 0.3816 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 -0.0228 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 1.7366 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 0.8906 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 2.6674 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 2.2470 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 0.3992 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -1.8937 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 -0.9070 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 3.5768 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 -1.8414 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 -1.4805 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 0.2975 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -2.8935 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 -2.1305 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 -1.5083 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 -1.1775 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 3.7353 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 2.9866 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7057 1.1075 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 -1.2813 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 3.7438 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 3.9428 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 4.1355 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 3 28 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73193397 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 23 4 16 21 20 5 9 24 8 18 2 22 6 17 14 13 3 12 7 15 11 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.3 10 0.65 11 0.09 12 -0.14 13 0.08 14 0.08 15 0.03 16 -0.15 17 -0.15 18 -0.18 19 0.71 2 -0.56 20 -0.14 21 0.28 22 0.1 28 0.4 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 4 -0.23 5 -0.36 6 -0.57 7 -0.04 8 -0.05 9 0.52 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 6 1 2 7 8 9 10 rings 6 12 13 14 15 16 17 rings 6 4 13 15 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 045CD7B500000001 > <PUBCHEM_MMFF94_ENERGY> 74.5174 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.77 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17980735192500323218 10967382 1 17906736160936739781 11578080 2 17532348964049991556 11582403 64 13986923327624425188 12236239 1 17749959847490945350 12553582 1 18409733937162544763 13009979 54 17898291598419546290 13083527 12 18048854558286527928 13140716 1 18411982503118732753 13538477 17 18189336766786559108 14223421 5 18267297814869222617 14787075 74 18189341324274634244 14790565 3 17836103172954923129 15042514 8 18048594828649972690 15375462 189 18186524284772825523 15442244 35 18410856581615922489 15536298 74 18341896358714264761 16752209 62 18262789645765485557 16945 1 18339361864406260437 17804303 29 18343021051898496337 19591789 44 17404597575944605493 200 152 16733550407832103346 20028762 73 16397477381426956806 20291156 8 18408324406168375267 20510252 161 18056759832258112145 20600515 1 18270109111414071240 20645477 70 18195242441788219063 20691752 17 17677041477482071937 20905425 154 18197786702625059549 21421861 104 18191025797241392553 21452121 199 18268981158602180921 21501502 16 18267868457477991921 21634736 98 18335708285676660909 21650355 55 18193262001828450168 22112679 90 18042970878556462128 221490 88 18193004930866373647 23184049 29 18410570721277168425 232386 152 18334857194994377743 2334 1 18195245748743867797 23366157 5 18115590494487196709 23402539 116 18126266581078986925 23419403 2 17826757543440773260 23557571 272 18200873960004124562 23559900 14 18272376343234680940 2748010 2 18339355391985510501 2838139 119 14260234130278460619 335352 9 18339081493610691629 34934 24 18054509381486027373 352729 6 17326603705448091945 43471831 8 17905602559874382913 4409770 3 17538547825918491060 474 4 17459493185237598620 5104073 3 18340214106804489571 5902787 121 18410290319762525035 602551 16 18269552745940894210 7364860 26 18270121364850251868 74978 22 18409446994755639981 77492 1 17605568656062884804 81228 2 18198345061279215537 90316 7 18119524341117441936 9709674 26 18192714668587146019 > <PUBCHEM_SHAPE_MULTIPOLES> 396.95 7.05 3.35 1.02 0.52 1.93 -0.01 -4.84 -0.4 0.63 -0.03 -1.18 -0.35 -0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 882.18 > <PUBCHEM_SHAPE_VOLUME> 212.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB011941 (Marshrin)
