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 CHEM029956: (1beta,8beta)-1,8-Dihydroxy-3,7(11)-eudesmadien-12,8-olide
131751916 -OEChem-09042107243D 39 41 0 1 0 0 0 0 0999 V2000 2.5599 1.3156 0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 2.6516 -0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9455 1.5800 -1.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 0.1824 0.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 0.6276 0.6771 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0226 -0.9176 0.4120 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2098 1.3138 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 1.2438 -0.5002 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2392 0.9660 -0.2227 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0410 -1.2392 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 -0.5037 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -1.5878 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 0.8454 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 0.5900 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 -0.8918 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 -0.9671 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 -3.0718 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 0.2038 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 -2.3411 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 -1.3676 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 1.0248 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 2.4035 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 1.1000 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.9626 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 -2.3189 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 0.3973 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 1.9135 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 0.4013 2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 0.8049 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1057 1.0523 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -1.4082 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 -3.6051 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 -3.4602 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 -3.3132 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 2.9735 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 2.4674 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 -2.6017 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3323 -3.0880 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 -2.4179 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 35 1 0 0 0 0 3 9 1 0 0 0 0 3 36 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751916 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 10 11 13 5 9 8 3 12 7 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.43 10 0.14 11 -0.28 12 -0.28 14 0.14 15 -0.29 16 -0.12 17 0.14 18 0.71 19 0.14 2 -0.68 3 -0.68 31 0.15 35 0.4 36 0.4 4 -0.57 6 0.14 8 0.28 9 0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 5 1 9 11 16 18 rings 6 5 6 7 9 10 11 rings 6 5 6 8 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 07DA5FEC00000001 > <PUBCHEM_MMFF94_ENERGY> 36.4581 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.756 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18412257337654289636 10863032 1 18341605975853783620 10967382 1 18411135848536493735 12403814 3 18335427867921437665 12500047 106 18338227172500974248 12592029 89 17976261232088255699 13140716 1 18196376046375578907 14115302 16 18409734001671249117 14223421 5 18341333383212566218 14614273 12 18341898472122686271 14787075 74 17556006232574304552 15375462 6 18266738159076316884 15420108 30 15539539861468803641 15442244 35 18266175033250866822 16945 1 18336276694544123396 200 152 17846773031405589223 20510252 161 18343300327904751089 20525323 117 17775293733355379643 21267235 1 18411426141118194182 21501502 16 18341618096283115365 22802520 49 18267013046016086195 2306618 200 18342178868946762817 2334 1 18342182154560002478 23402539 116 18338222822099868093 23419403 2 17483632841959142968 23557571 272 18130231565763607871 23559900 14 18342167857067184680 2748010 2 18272098166735117022 296302 2 17847058874279702193 3312278 4 18341332287716382986 69090 78 18338231575090119197 6992083 37 18187653478772040445 74978 22 18338803312351585686 8809292 202 18336264651630269035 9709674 26 18413107255874181542 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 6.09 2.58 1.1 3.59 1.04 -0.29 1.15 0.07 -1.13 0.08 -0.49 -0.41 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 792.42 > <PUBCHEM_SHAPE_VOLUME> 200.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM029956: (1beta,8beta)-1,8-Dihydroxy-3,7(11)-eudesmadien-12,8-olide