Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
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 CHEM016332: Isomalt
3034828 -OEChem-10181923443D 47 47 0 1 0 0 0 0 0999 V2000 -2.7234 -0.8806 0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -1.2801 -0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 1.6661 -2.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 2.7555 0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 -0.9061 -2.7498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 -0.0699 3.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -2.5915 -1.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 0.1226 1.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9914 -1.2944 0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 1.6018 -1.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 2.2986 -0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 0.9803 -1.2742 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2091 1.3929 0.1712 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1076 -0.5258 -1.4493 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4465 0.5042 1.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3469 -1.3159 -0.3832 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8372 0.7941 2.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 -1.9788 0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2517 -2.0237 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -0.5554 0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3673 -0.5263 -0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9635 0.8956 -0.1072 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4803 0.9369 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 1.2948 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 1.3326 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 -0.7673 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 0.6717 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 -2.3659 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 1.8244 2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 0.6062 2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -2.5872 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 0.0054 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 -1.6242 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 -3.0646 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 -1.0172 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 1.3931 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 3.0689 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 -0.3748 -3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7086 1.4489 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 0.4420 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 0.4695 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -2.0678 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 -0.9837 3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -0.4252 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -0.8083 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 1.8376 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 2.7284 -1.0516 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 19 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 43 1 0 0 0 0 7 18 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 44 1 0 0 0 0 9 21 1 0 0 0 0 9 45 1 0 0 0 0 10 22 1 0 0 0 0 10 46 1 0 0 0 0 11 23 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3034828 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 55 72 38 9 69 99 33 87 79 49 2 63 19 8 42 56 88 17 92 41 10 86 90 59 36 51 22 35 3 37 68 34 1 31 7 21 13 29 74 45 44 66 14 84 60 65 67 40 73 94 70 23 20 50 89 28 91 16 83 81 95 24 25 82 4 48 71 47 77 11 43 62 98 39 15 76 52 61 27 57 54 85 30 78 18 46 64 80 26 75 93 58 53 32 5 12 97 96 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 3 -0.68 36 0.4 37 0.4 38 0.4 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 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 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 002E4ECC00000006 > <PUBCHEM_MMFF94_ENERGY> 61.902 > <PUBCHEM_FEATURE_SELFOVERLAP> 106.672 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18411973663585797332 107951 10 15050634629293410953 11370993 144 16515676698557660506 11552529 35 15719961374760729776 11640471 11 17915740877658283235 12596599 1 17203890760193862024 12788726 201 16128091136332430675 13583140 156 17022900194400717568 13994607 96 18411705408686981965 14178342 30 14201394975928586994 15183329 4 18343030987023067694 15295992 7 17243860052462877771 15342168 16 18129114329095672537 15475509 8 14835826376049982925 16994733 274 17242426397323307429 17780758 139 11746924383240293996 18186145 218 18410303497313422742 18981168 100 18190480293308035799 21033648 29 15358523143193182167 21095088 737 18200021979620338192 212916 134 15647896986379925333 21475661 188 17321265602571537909 21713013 43 13542460968843164428 21864079 5 18410017598229934980 22393880 68 14692578693583377532 22620623 9 15051735261506607891 23402539 116 17346610677352681520 235170 7 14620789414547140832 27216 239 17821449058357153599 312425 83 16343163363068097188 469060 322 18044104663991813563 474 4 18263915558019504415 4921388 177 15267341833950381255 5262128 65 16199856362739504369 56616090 13 17826503371919537245 633830 44 18059029293304372382 6786 2 14258863082165005667 90127 26 17894633639155704802 9981440 41 17894900832896651731 > <PUBCHEM_SHAPE_MULTIPOLES> 408.77 10.05 2.45 2.3 13.93 0.06 -0.87 -6.31 2.49 0.38 0.43 -3.35 -0.46 -1.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 811.239 > <PUBCHEM_SHAPE_VOLUME> 238.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM016332: Isomalt
