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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM007465: (-)-SCLAREOL
163263 -OEChem-10091914073D 58 59 0 1 0 0 0 0 0999 V2000 1.1741 2.4374 0.8869 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0311 0.6642 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -0.4365 -0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3930 0.2994 0.3462 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1537 0.3140 0.2833 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7744 -0.4267 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 1.8577 0.0340 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1390 -1.9027 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 1.7938 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 2.4960 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 -1.8901 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 -2.6427 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 -0.4888 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -0.3546 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 -0.3876 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 0.2429 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 2.3014 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 0.4117 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 -0.1396 0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3235 0.0298 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 -1.5456 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -2.6332 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 0.2878 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 0.2025 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -1.9056 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 -2.4850 -0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 2.3001 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 1.9366 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 3.5552 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2002 2.5061 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 -2.4467 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 -1.8974 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 -2.8387 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -3.6287 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 -0.6470 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -1.3176 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 0.4151 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 -0.4054 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 -1.3838 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 0.6353 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 -0.7890 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7632 -0.9870 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 0.3458 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -0.3545 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 1.2370 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 1.8441 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 2.0902 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 3.3838 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 0.4693 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 1.4249 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 2.2305 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 1.0743 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -0.5947 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 -0.2159 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -1.6792 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 0.6241 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7082 -3.5882 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8093 -2.6082 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 51 1 0 0 0 0 2 19 1 0 0 0 0 2 56 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 163263 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 6 3 9 2 5 8 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 19 0.42 2 -0.68 21 -0.29 22 -0.3 51 0.4 55 0.15 56 0.4 57 0.15 58 0.15 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 3 6 15 16 hydrophobe 6 3 4 5 7 9 10 rings 6 3 4 6 8 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00027DBF00000001 > <PUBCHEM_MMFF94_ENERGY> 92.7257 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.609 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18411422787255196646 10906281 52 18271542913758702885 11578080 2 17677872673829128156 12011746 2 18408879616928131591 12236239 1 17748545944404489802 12422481 6 18127429864354780889 12553582 1 18410575106301608218 12596602 18 14548725210423195430 12633257 1 18342188781989634219 12714826 92 17676472961055667845 12760667 363 18341609253309962982 12788726 201 18270414801595634272 13140716 1 18267028434883985995 13533116 47 18127406980969812227 13544653 18 18412261739969199428 13551218 46 18270401585707094115 13583140 156 16842749719257002659 13862211 1 18412542111529990887 14115302 16 18186806914889899964 14790565 3 18266465291557322673 14866123 147 18052821338588907531 15042514 8 18266745666621329464 15099037 51 18408317796551199959 15196674 1 18339641140296314688 15209289 33 18040719216239974059 16752209 62 18263347132188236105 16945 1 18410013252055340797 17349148 13 17917998316917008919 17804303 29 18341055202380624793 1813 80 17603870009282089676 19141452 34 18342739637030637979 19591789 44 18266458707097962858 200 152 16008744706455956192 20281475 54 18408605872554956366 20600515 1 18338809978119814861 21029758 11 18342449348860111769 21029758 27 18187373137941060765 21267235 1 18337118877981686642 21279426 13 18265890268392251477 21521721 280 8357961291625932895 22950370 63 18335710450456482498 23175994 123 18186802478631892205 23366157 5 17899135198093815780 23402539 116 18271519828161449623 23557571 272 18058748896158621124 23559900 14 18411133675842087856 2748010 2 18122342651823354133 3004659 81 18113898235187667234 3286 77 16701727367659958409 335352 9 18410856547493522133 5104073 3 18270114605188368216 559249 180 18045213852328691234 9709674 26 18199188395630954998 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 9.73 2.83 1.2 6.55 0.05 -0.46 -4.5 0.95 0.09 0.22 -0.15 0.18 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 890.963 > <PUBCHEM_SHAPE_VOLUME> 257.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007465: (-)-SCLAREOL