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 CHEM030480: Cascarillone
15627500 -OEChem-09042107553D 52 54 0 1 0 0 0 0 0999 V2000 1.0661 -3.3561 1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 -0.0444 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 0.1663 -0.4695 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9946 -0.0480 -0.2736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1502 1.2967 -0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7865 2.2114 0.9770 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0676 1.0917 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -1.2107 -0.4338 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3009 2.4088 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -0.9989 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 0.9600 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 0.8238 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 -2.0397 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 2.0347 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -2.2429 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 3.5878 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 -2.0923 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 0.0504 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 -0.2803 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 -1.5637 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 0.6154 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2218 -1.3700 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 -0.5695 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 1.7131 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 1.3168 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 0.5849 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.9869 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 2.9464 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 3.0576 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -1.3504 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -0.4994 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 1.8822 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 0.5200 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 0.7020 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 0.3786 -2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 1.8986 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 -1.5545 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 -3.0174 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 2.7081 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 1.3426 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 2.6753 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 4.1794 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 3.5041 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 4.1617 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 -2.3053 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 -1.6245 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -3.0518 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 -0.8916 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 0.5267 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 -2.5162 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 1.6925 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0401 -2.0358 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15627500 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 21 57 28 26 54 27 59 23 36 34 15 38 13 40 46 2 20 50 58 33 25 52 60 22 49 44 56 47 48 14 43 12 8 1 10 51 55 45 11 4 30 5 31 7 42 53 17 41 18 19 3 35 16 9 32 39 29 6 24 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.06 13 0.06 15 0.45 18 0.18 19 -0.18 2 -0.28 20 -0.15 21 -0.01 22 -0.01 50 0.15 51 0.15 52 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 5 2 19 20 21 22 rings 6 3 4 5 6 7 9 rings 6 3 4 8 10 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00EE74EC00000015 > <PUBCHEM_MMFF94_ENERGY> 71.6278 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.428 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18197792196368460984 11067466 332 18260823817558874964 114674 6 18335133250023333843 11578080 2 18190163625211793436 12506688 2 18337384946609629803 12553582 1 18268981021284845599 12596599 1 18201449051461456787 12616999 72 17676212393826864367 13140716 1 17907846658769391705 13533116 47 18341327916447081775 13583140 156 18269260409371576997 14252887 29 18060701693064962892 14787075 74 18410856573273849228 14863182 85 18411418440747903470 14866123 147 17480030691954039323 16945 1 18059006315139668020 17492 54 17386875888162364854 19078846 21 18200877266918290329 20626108 58 17314774223153626618 20645477 70 18343294890681915271 20691752 17 18117819204666968414 20775530 9 17684636641461082395 21197605 99 17619067674024855107 21250096 35 18340201899943067407 21421861 104 18410852131576435553 2255824 54 18189898789153937437 23184049 29 18197773298153259392 23419403 2 12508521285428080388 23557571 272 17913196564986553050 23559900 14 18201718457458388837 238 59 18262531397502459082 239999 70 18413109480561596398 314173 41 18411703171040708119 3323516 105 18335420192514257635 33824 294 18337385049483129792 5104073 3 18413392051551247819 54040823 5 17917438656802859644 6443956 14 18411138043396793665 70251023 43 18196668310347436782 7364860 26 18270959154234876345 9709674 26 18265895942350420075 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 8.31 3.46 1.37 14.07 0.6 0.38 -3.94 0.99 -2.28 -1.28 -1.18 0.01 0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 923.793 > <PUBCHEM_SHAPE_VOLUME> 250.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM030480: Cascarillone
