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 CHEM024079: Stigmast-7-en-3-ol
3080632 -OEChem-03252317243D 80 83 0 1 0 0 0 0 0999 V2000 -7.5975 -0.4644 0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -0.0522 0.0501 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8571 0.9374 0.6979 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8486 -0.4737 -0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1955 -0.5128 -0.8742 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3759 0.1983 0.9406 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2116 0.9198 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 -1.4656 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -1.5661 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 2.2215 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 0.7611 -0.5733 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3941 1.7306 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -0.3496 0.4256 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0436 -1.7687 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 0.2653 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 2.0486 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 2.0315 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5887 0.7693 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 -0.5677 -2.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6164 -1.7621 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3985 -0.4862 1.1937 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8362 0.0074 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -1.8609 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2259 -0.5596 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8734 -0.0593 -0.2453 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2265 -0.7766 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 1.4848 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0699 -2.3004 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3515 -0.4292 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 2.0794 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 0.6058 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 -0.7127 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -0.2461 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 -1.7306 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -2.2430 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -2.5585 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 -1.5293 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 2.8676 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 2.8071 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 0.7646 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 1.9862 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 2.2293 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 0.1173 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8834 -1.8407 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 -2.6842 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 0.3681 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 -0.5236 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 1.2021 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 2.2233 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7831 2.9093 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 3.0013 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2320 1.6495 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 0.8671 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 0.1775 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 -1.5521 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8334 -0.3875 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8107 -1.8827 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2736 -2.6335 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6941 -0.4696 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 1.0910 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -0.3822 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -2.3240 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 -2.3733 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -2.0887 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 -1.6506 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8850 -0.2781 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1105 -1.2571 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 -0.3258 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5514 -0.4534 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 1.8229 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 1.9238 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9709 -2.7504 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 -2.7552 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 -2.5737 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5640 0.6435 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1106 -0.7397 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2784 -0.9378 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6078 1.8287 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 3.1714 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9935 1.7246 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 32 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 68 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3080632 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 9 10 15 16 7 14 6 8 3 11 2 4 12 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 16 0.14 17 -0.29 21 0.28 3 0.14 4 0.14 51 0.15 67 0.4 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 5 2 3 6 10 12 rings 6 13 22 24 25 26 27 hydrophobe 6 2 3 4 7 8 9 rings 6 4 5 7 11 16 17 rings 6 5 11 14 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 002F01B800000001 > <PUBCHEM_MMFF94_ENERGY> 92.056 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.89 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18272654554194619112 10299344 5 18342460348134005466 10906281 52 18271538545191406914 11007060 377 16805322227646829985 11135926 11 18130782317804265094 11315181 36 11819278845655299175 11524674 6 16200148811442280135 11578080 2 17098037357631884367 12166972 35 18259707804962582284 12236239 1 17967248685161504376 12596602 18 17385437704956170585 12788726 201 18058725780639379160 13533116 47 15213566868405489768 13782708 43 16845566509703364766 14347424 109 9583525287950240172 14856354 85 17346599699031333325 14955137 171 18060136574053311609 15021287 119 14261342578841525099 15183329 4 18334568036785255278 15352257 5 18060138734796440046 15361156 5 18262801895007439203 15461852 350 12613043798416070105 15537594 2 18060414716156401839 15849732 13 17822012016520903134 17093844 174 11959723872212070279 18608769 82 18409169943537709371 18927931 339 18409441497587826343 19611394 137 17823151166718157627 20105231 36 18412553106356690114 2026 5 16628574484828589022 21150785 3 16226048894413588314 21267235 1 18413108363764286169 21521721 280 17822294625722239088 21792961 116 18340201895199570794 23035841 295 17775002384000805594 23522609 53 18057912258010069448 23559900 14 18200863080472682248 23569943 247 17417247602993341414 24771750 20 17977108186939910452 3004659 81 18410007712022250354 335352 9 18341886382349164277 335507 130 18411418419383758830 34797466 226 18409174324788901492 350125 39 18410011061437715433 4098825 35 18187647981313913784 4169191 19 7925909301108239214 4258327 124 16516549818634061998 4325135 7 18187083953191806314 44317340 157 18272647983222158360 5104073 3 18269262478859927475 5265222 85 18339644554863971254 5381727 24 15052016767713913471 59755656 215 15985115097604807924 6371009 1 10809344433824850582 999808 66 18335989726837355283 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 21.4 2.22 1.41 22.3 0.32 -0.4 -4.62 -1.09 0.46 -0.23 -0.42 0.13 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 1259.997 > <PUBCHEM_SHAPE_VOLUME> 350.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024079: Stigmast-7-en-3-ol
