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 CHEM024686: Obtustyrene
6450240 -OEChem-09042103043D 34 35 0 0 0 0 0 0 0999 V2000 1.6377 1.9244 -0.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0643 -1.1766 -1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -0.1287 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 0.2365 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 0.7358 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -1.3387 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 -0.2449 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 0.3827 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -1.6919 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 -0.8313 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 0.5753 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 0.1542 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 -1.1550 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6883 1.0593 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5771 -1.5591 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 0.6551 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3551 -0.6541 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 3.0569 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -0.2171 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 1.3140 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 -2.0180 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 -1.3229 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 1.0522 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 -2.6407 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 1.6492 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 -1.8884 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 2.0834 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9261 -2.5770 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5166 1.3596 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3074 -0.9684 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 3.4352 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 2.8169 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 3.8374 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 -2.0466 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 21 1 0 0 0 0 7 11 2 0 0 0 0 7 22 1 0 0 0 0 8 10 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6450240 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 28 24 21 23 32 4 29 34 25 19 30 5 16 26 31 1 22 18 20 14 8 9 27 15 3 17 10 33 13 11 12 6 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 0.08 11 -0.18 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.28 2 -0.53 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 34 0.45 4 0.28 5 0.08 6 -0.15 7 -0.29 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 donor 6 12 13 14 15 16 17 rings 6 3 5 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00626C4000000002 > <PUBCHEM_MMFF94_ENERGY> 57.8413 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 15574434332044844327 11543360 7 18187082875529646051 11796584 16 17846216622782630207 12363563 72 16487255478220443123 12670546 177 18113337492319701071 12892183 10 9295297153185653923 13675066 3 11671793684483767595 14178342 30 14404365883262350603 1420 369 16272210773372172679 14252887 29 12463579481965709392 14341114 328 9871455547986059423 14576447 43 18411985732892369762 14863182 85 15841282488628944988 15188451 53 13398333682556722669 15210252 30 16226049981051182884 17870717 6 18343022164748999095 1798214 20 18341892965674198666 1813 80 15554452933113981577 18186145 218 18187644721771469937 193927 3 17489598843717695910 19784866 240 17489595545267124027 19862831 5 18186238420471361601 20369508 70 18409725171176316440 20388580 30 18202569483890365992 20645477 70 18342740757774047853 20739085 24 12031783682627664586 20871999 31 18335707095976007715 21637258 2 17346038849591330238 21756936 100 8573266546275912858 21864079 5 14490742426124747143 221357 26 18260825982333402445 221490 88 18263932196764909859 22393880 68 18260544554353353415 231179 274 13045947906161111790 23402655 69 17749674004089155574 23557571 272 18130208398662788009 23559900 14 18340760520474528585 23590187 302 18187362129728533818 2838139 119 14925663180182681750 3004659 81 18273212002178869795 3009799 131 17894636933796411070 3060560 45 18334856130238335026 312423 11 17918002701994294073 474 4 15864072083233141959 5281201 14 18409164441736960625 58051976 100 18408037425381331159 5924683 9 10159400026078144197 633830 44 16009026129940480483 7064713 232 10231742384151352317 960060 61 18040157288356815622 9709674 26 18189333648935870395 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 11.51 2.05 1.32 8.16 1.23 -0.05 -3.74 5.58 -1.51 -0.04 -0.67 -0.14 0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 761.763 > <PUBCHEM_SHAPE_VOLUME> 200.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024686: Obtustyrene
