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 FDB017299 (Pelargonidin 3-(6''-malonylglucoside))
443913 -OEChem-10012103243D 60 63 0 1 0 0 0 0 0999 V2000 1.5157 0.7888 0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -1.4834 1.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 3.7058 1.7691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 1.5025 2.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7789 -0.9241 2.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 2.7602 -0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 -2.0680 -0.8000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.4540 4.3769 -1.7255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 -1.2745 3.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0342 -2.0235 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -2.6700 -4.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 3.3251 -1.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 4.6981 -2.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 2.3851 1.2729 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8384 1.3790 2.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7390 2.1367 1.0895 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4375 -0.0518 1.8959 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9330 -0.1623 1.6488 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1407 3.0525 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 -1.6636 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 -1.9738 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 -1.5252 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -1.6618 1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 3.5021 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 -1.9177 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 -2.1566 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 -1.5273 2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 3.0729 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 -2.0390 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 -1.0608 -2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -3.4229 -1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3811 -1.6501 2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 -1.9050 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -1.2338 -3.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 -3.5957 -2.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 3.8064 -1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -2.5013 -3.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 2.3051 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 1.6189 3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 2.3073 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 -0.3929 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 0.0140 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 4.1052 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 2.8701 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 4.3254 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 1.2766 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 -1.8205 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 -1.3269 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 2.0100 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 3.2230 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -2.2392 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 -0.0702 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -4.2811 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1607 -1.5456 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -0.3772 -3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -4.5884 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -0.8007 3.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0882 -2.1986 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 -3.6088 -4.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 3.7810 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 45 1 0 0 0 0 4 15 1 0 0 0 0 4 46 1 0 0 0 0 5 17 1 0 0 0 0 5 47 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 7 21 2 0 0 0 0 7 25 1 0 0 0 0 8 24 2 0 0 0 0 9 27 1 0 0 0 0 9 57 1 0 0 0 0 10 33 1 0 0 0 0 10 58 1 0 0 0 0 11 37 1 0 0 0 0 11 59 1 0 0 0 0 12 36 1 0 0 0 0 12 60 1 0 0 0 0 13 36 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 36 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 33 1 0 0 0 0 29 51 1 0 0 0 0 30 34 1 0 0 0 0 30 52 1 0 0 0 0 31 35 2 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 34 37 2 0 0 0 0 34 55 1 0 0 0 0 35 37 1 0 0 0 0 35 56 1 0 0 0 0 M CHG 1 7 1 M END > <PUBCHEM_COMPOUND_CID> 443913 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 121 93 4 70 88 82 20 91 6 100 112 125 73 34 90 22 89 78 53 7 36 14 98 84 77 24 104 27 76 75 13 46 95 54 38 33 130 5 110 108 60 57 79 51 99 50 8 29 59 107 111 126 3 133 74 106 122 48 83 103 25 21 26 102 116 92 12 30 127 66 9 86 10 132 87 65 35 42 61 115 109 32 17 123 96 39 67 15 11 85 18 47 71 58 114 68 97 128 23 129 52 28 69 131 56 31 119 63 94 124 19 101 105 64 118 80 16 72 117 2 62 40 37 120 43 49 44 55 81 45 113 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 51 1 -0.56 10 -0.53 11 -0.53 12 -0.65 13 -0.57 14 0.28 15 0.28 16 0.28 17 0.28 18 0.56 19 0.28 2 -0.36 20 0.09 21 0.85 22 -0.18 23 0.03 24 0.66 25 0.92 26 0.09 27 0.08 28 0.12 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.66 37 0.08 4 -0.68 45 0.4 46 0.4 47 0.4 48 0.15 5 -0.68 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.45 58 0.45 59 0.45 6 -0.43 60 0.5 7 -0.87 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 20 1 1 acceptor 1 10 donor 1 11 donor 1 12 acceptor 1 13 acceptor 1 2 acceptor 1 28 anion 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 acceptor 1 9 donor 3 12 13 36 anion 6 1 14 15 16 17 18 rings 6 23 25 27 29 32 33 rings 6 26 30 31 34 35 37 rings 6 7 20 21 22 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 41 > <PUBCHEM_CONFORMER_ID> 0006C60900000001 > <PUBCHEM_MMFF94_ENERGY> 106.589 > <PUBCHEM_FEATURE_SELFOVERLAP> 101.921 > <PUBCHEM_SHAPE_FINGERPRINT> 11421498 54 16301529293839375001 11578080 2 18057904458058607250 11763715 3 17823697666747336179 12156800 1 18041571234656240132 12422481 6 18342734147803607824 12539773 59 16034660564794690215 133893 2 17200834147970728954 14028597 1 16372163037620612062 14040222 75 18188487016313992645 14415361 192 18194147178378802366 15276724 80 18192986252908854128 15775530 1 18269561528705421935 16114785 44 17691353820493956608 17980427 26 16056876944896019098 20587220 46 15979132629337840725 21033648 29 16445842441680573571 23366157 5 17631756922619166882 238918 7 18342728654688427573 24941158 1 17775284915545064349 4409770 3 17117229212092461043 5081480 168 17909591421030690907 86090 222 17975689486100801905 > <PUBCHEM_SHAPE_MULTIPOLES> 685.14 8.61 6.38 4.39 5.92 6.6 1.51 -0.82 -3.16 0.89 6.36 -2.77 -1.13 8.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1486.642 > <PUBCHEM_SHAPE_VOLUME> 369.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB017299 (Pelargonidin 3-(6''-malonylglucoside))
