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 CHEM023793: alpha-Ylangene
157009762 -OEChem-03242321193D 39 41 0 1 0 0 0 0 0999 V2000 0.9300 1.2512 -0.0537 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2789 -0.4248 0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7627 0.4309 1.2942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7240 -0.1811 -0.7293 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6613 0.2349 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2523 2.2339 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 1.4856 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 -0.4111 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -1.0927 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 1.9948 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 -0.7502 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 -1.1971 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 -1.8124 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 -0.0083 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 -1.7536 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -1.4615 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 0.9961 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2783 -0.1782 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 0.5417 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 2.8928 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 2.8791 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 2.1662 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 1.2085 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -1.1003 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 0.2384 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 1.3765 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 2.8575 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 2.3628 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -1.3168 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 -1.8367 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -2.4534 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 -2.4442 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -1.0961 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6632 -0.7222 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 0.5456 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 0.6807 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 -2.3461 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5914 -1.2498 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 -2.4578 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009762 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 12 -0.29 13 0.14 30 0.15 4 0.12 8 0.14 9 -0.25 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 11 14 15 hydrophobe 7 1 2 3 4 5 6 7 rings 7 1 2 3 4 8 9 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 095BC76200000001 > <PUBCHEM_MMFF94_ENERGY> 43.4604 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.741 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17905329880890292212 107287 299 18198063775180709089 11471102 22 17131539553543375514 116883 192 18269833130006409277 12138202 78 18412829100769819684 12202030 40 17701254729064527654 12326174 3 18263926707796477960 12423570 1 18200858639444342544 12524768 44 18410012182297202229 12716758 59 17762338015872425870 12725867 57 18343299258225837524 13024252 1 16016133364602004574 13296908 3 18260548965638064499 14115302 16 17240759536972917819 14128692 85 18199483094479069476 14252887 29 18120673558797172315 14761567 1 17168727278777965346 15501101 241 17632574924899203530 16945 1 18119530933707345472 17357990 137 12750939053714552322 17990270 104 18411699906707385493 18186145 218 17894622652676620221 20233049 118 17604974941285109119 20339313 130 18341061773775448779 20645477 70 18340766039887630479 20653085 51 13768511737545764454 20767249 145 12247400029741445215 20871998 22 18341899549806380894 21501502 16 18411139108495980977 21524375 3 17327459627826600005 21930827 45 17836923400017249152 22112679 90 17606685708374196256 22802520 49 18339092514032321887 232386 152 17968927600562147690 23382010 3 16951715612458437806 23419403 2 17760879161442999056 23557571 272 18268707204477150344 23559900 14 17619619195518551810 2748010 2 18408320003795274365 3060560 45 18056198222228836405 449060 23 18340772537560888007 568465 68 17559655275264616594 58734985 102 18411992351146511004 5902787 121 18259976093888216003 7364860 26 18270398411720896704 74978 22 18259701190569988689 8030462 33 17385730149199967193 81228 2 18195246603173698313 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.86 2.14 1.39 3.97 0.63 -0.04 -2.01 0.58 -0.57 0.43 -0.82 -0.57 0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 651.328 > <PUBCHEM_SHAPE_VOLUME> 174 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM023793: alpha-Ylangene
