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 CHEM026366: Spirosta-3,5-diene
157010021 -OEChem-03242319043D 69 74 0 1 0 0 0 0 0999 V2000 2.8293 -0.9299 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 0.6524 -0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 1.3876 0.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2478 -0.0195 0.6507 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6551 1.1681 -0.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7769 -0.1839 0.8287 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6850 -0.2647 -0.8238 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4049 -0.9659 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 0.2999 -0.3888 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6601 1.8156 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 1.1344 0.8026 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1669 1.7117 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 0.0720 0.2447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1607 0.1836 -0.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0337 2.4356 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -1.6283 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -0.5469 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 2.4937 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 -1.1964 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 0.3615 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 -1.9722 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 1.2579 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5911 -1.5435 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4397 0.1121 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -0.8954 -0.3921 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4165 -0.2792 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8662 -1.6772 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7611 -1.0819 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3122 -1.9014 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 -0.2260 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 1.8798 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 0.4481 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -0.2776 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 -1.1168 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 -1.9485 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 -0.3757 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 1.2069 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 2.8484 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 0.7635 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 2.4600 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 1.9883 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 2.1539 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 2.5697 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 3.4116 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -1.8038 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 -2.3491 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 -1.0617 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1629 0.2371 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 2.9413 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 2.4045 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 3.1996 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5239 -0.3357 -2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7842 1.3681 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 -2.9496 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6891 1.1081 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 2.2646 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 1.2493 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 -1.8893 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0533 -2.4270 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8537 -0.0318 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9383 0.9910 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9869 -0.0878 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9777 0.2687 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 -1.0458 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1650 -2.5656 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7690 -1.4826 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 -2.7301 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0146 -2.3207 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8964 -1.4229 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 2 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157010021 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 8 9 10 2 7 6 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.56 13 0.56 14 0.14 16 0.14 19 -0.14 2 -0.56 21 -0.29 24 0.14 26 0.28 27 -0.15 28 -0.29 54 0.15 65 0.15 66 0.15 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 5 1 5 7 11 13 rings 5 3 4 5 7 8 rings 6 14 19 20 24 27 28 rings 6 2 13 17 23 25 26 rings 6 3 4 6 9 10 12 rings 6 6 9 14 16 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 095BC86500000001 > <PUBCHEM_MMFF94_ENERGY> 91.2107 > <PUBCHEM_FEATURE_SELFOVERLAP> 41.249 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11312052149871839070 10076449 9 18060144224460411518 10366900 7 18408889525085367578 11045977 3 18409728495080102817 11315181 36 18410015446620040289 11524674 6 17632577154161869519 117089 54 18055079749144427126 11719270 70 18342172246023471846 11796584 16 17822292405277414370 11963148 33 18409441496924415862 12011746 2 18334009502063456591 12166972 35 18409452517762192985 12236239 1 15502369037204400985 12403259 118 15482684476195214795 12516196 113 18130787875549708160 12596602 18 15123505926133672615 12616971 3 16988841713354792021 12760667 363 18341897367904680080 12788726 201 17531524283095093888 12916748 109 11887959868947535850 12954195 1 18334573495836823317 13288520 33 18335140895365339487 13402501 40 18408323293629661103 13544592 145 18334572486276487001 13668630 136 18413109459023625334 13685833 64 18272371983537023922 13782708 43 18342457053725446815 13862211 1 18202565064368888542 13914758 101 17560803200285758641 14068700 675 18408042897022161660 14294032 229 16806995551934224925 14386348 63 18335700581080292789 14849402 71 14548438272939200954 15082195 135 17896330279997532292 15131766 46 16627687431235408889 15183329 4 17894910706847162354 15510800 12 18271538532343967894 1577012 14 14707197817587617879 15788980 27 17346883355656140633 17349148 13 18130793373186845009 17844677 252 17917715707604962001 17857418 61 18186795864203096866 18222031 100 18060703905305559664 18681886 176 17822012047107816076 19377110 9 13758357756316640950 19489759 90 18343866602405472011 200 152 17917994983890323529 20028762 73 17846498136535697622 2026 5 18056486041907218886 20511986 3 17385996304371380258 21033650 10 16950841402151920741 21150785 3 16370728127770393158 21236236 1 18410294675471624209 21267235 1 18413394236866804327 21279426 13 18334283271874379205 21682296 61 18131357375402134990 2215653 11 18407755949829451647 23198884 109 14706924034591495983 23522609 53 18120406248401804588 23559900 14 18260828241301654952 23569943 247 18267585706606754003 293599 30 7925910378907374344 3004659 81 17894910733144285322 335352 9 18113897161645855391 3383291 50 18341610434183792307 4015057 19 18129654326838945929 4073 2 17896604071097583634 4340502 62 13183024020970227324 437815 12 18342740710761691744 44062 13 18261956374797577419 465052 167 18201442489035752006 504579 68 17458637700830190678 5104073 3 18272371992338306825 5283173 99 18113329787433312877 59755656 215 18260266326346019058 7495541 125 18411138048145240232 86090 222 17560257850955992606 9962374 69 17845641655837392254 > <PUBCHEM_SHAPE_MULTIPOLES> 585.07 17.23 2.22 1.36 4.78 0.57 -0.05 -9.59 -4.32 0.46 0.54 0.06 0.08 1.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 1267.984 > <PUBCHEM_SHAPE_VOLUME> 318.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM026366: Spirosta-3,5-diene
