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 CHEM023690: 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one
131750954 -OEChem-09042102383D 61 62 0 1 0 0 0 0 0999 V2000 4.7748 2.0714 -0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 -0.0069 -1.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 2.5178 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 2.2087 -1.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -1.8925 1.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 -1.2299 1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -4.5752 0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9439 2.2283 0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 2.3643 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 2.4316 -0.6044 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0143 0.5134 -0.6478 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4211 1.3471 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -0.5582 0.4594 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0488 1.5566 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 -1.9761 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 1.1724 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 3.5857 1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 1.1647 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 -0.4822 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -2.2050 0.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2322 0.6300 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 -3.6417 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 1.0528 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 -3.8709 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7738 -3.9776 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 -0.0124 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0370 0.2170 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 0.2211 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0170 -0.8543 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 3.4021 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 -0.2434 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 0.3851 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 1.3284 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -2.6786 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 -2.2118 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 1.1821 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 0.2274 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 1.1737 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0155 3.3924 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 3.8973 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 4.4224 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -1.5229 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 0.6832 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 -3.1806 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -4.8965 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0925 -3.7378 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -3.2389 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 -4.0438 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 -4.9628 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 2.4862 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 -0.0232 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 -0.9951 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -2.5443 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4051 1.1951 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 -5.4727 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3732 1.0373 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9947 0.3509 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 -0.7213 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0778 -0.8550 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0226 -0.6684 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7057 -1.8536 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 43 1 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 50 1 0 0 0 0 5 20 1 0 0 0 0 5 53 1 0 0 0 0 6 19 2 0 0 0 0 7 22 1 0 0 0 0 7 55 1 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750954 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 112 67 90 89 22 27 81 118 32 102 114 80 28 19 3 105 53 5 88 33 73 77 101 117 43 65 58 66 46 64 110 68 4 92 48 18 12 79 107 97 54 47 56 35 57 26 83 87 6 25 41 29 85 74 104 63 61 11 24 13 115 113 62 14 91 94 20 55 7 21 84 59 108 111 44 70 72 119 38 99 40 60 23 76 103 16 100 95 34 39 9 10 8 71 2 51 30 116 106 15 52 37 69 45 31 78 42 49 75 36 109 93 96 50 86 98 82 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.3 10 -0.05 11 0.48 12 0.16 13 0.06 14 0.45 16 0.09 17 0.09 18 -0.06 19 0.49 2 -0.68 20 0.28 21 0.03 22 0.28 23 0.49 26 0.06 3 -0.57 30 0.1 4 -0.53 43 0.4 5 -0.68 50 0.45 53 0.4 55 0.4 6 -0.57 7 -0.68 8 -0.57 9 -0.04 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 3 22 24 25 hydrophobe 3 27 28 29 hydrophobe 3 9 16 17 hydrophobe 5 11 13 18 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 24 > <PUBCHEM_CONFORMER_ID> 07DA5C2A00000001 > <PUBCHEM_MMFF94_ENERGY> 61.0936 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.133 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18338519617636873585 10906281 52 17896049878651303537 11607047 141 17843427115260833275 11719270 70 18335982064525683713 11963148 33 18262797509930681187 12422481 6 17895466024706781266 12597179 24 18261958556292362555 12741549 16 17769359536214990650 12788726 201 16897094838634607878 12839892 36 18264203776073530523 13533116 47 18341618091993552905 13540713 4 18042401340535075101 13692114 37 18122901208036509163 15064986 96 18193252162786038058 15238133 3 13551464835947056837 15775530 1 17680415663540005373 15927050 60 18269838769567715374 16994733 274 16414930732974692761 17913733 40 18268727154394603691 1979834 28 18334860540853230560 20028762 73 18125444369783318855 20554085 129 18129368449146490296 21033648 29 17984132932021601128 21285901 2 17749389252379719189 22149856 69 18191612868506290361 22182313 1 17677043543451025589 22224240 67 18269273633212072433 22956985 138 18116430345704426402 23419403 2 17897716574853873646 23559900 14 18041295274032512967 244849 19 17969767597702504765 249999 5 18411700976270325810 3411729 13 18260829306294964400 38695281 34 18340206417842773298 4017518 198 18270973461630854734 4340502 62 18339645637000628837 5104073 3 18335713689779858697 5171179 24 18119806915552792293 5265222 85 18046931517915861396 5385378 56 18411993454847884057 59755656 215 18334583446700691108 59755656 520 18269268140085921396 6669772 16 18342181098430324662 > <PUBCHEM_SHAPE_MULTIPOLES> 549.85 12.2 5.1 1.4 17.37 5.71 -0.19 -5.88 2.08 -9.62 -0.35 -0.19 0.11 1.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 1132.054 > <PUBCHEM_SHAPE_VOLUME> 317.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM023690: 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one
