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 CHEM029004: (1S,4R)-p-Mentha-2,8-dien-1-ol
11105550 -OEChem-09042106373D 27 27 0 1 0 0 0 0 0999 V2000 2.2159 -0.1022 1.4468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 0.0172 0.0461 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2392 -1.2710 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2264 -1.2901 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 -0.0906 -0.5565 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0943 1.2428 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 1.1942 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 0.1557 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 0.0207 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5274 -0.1212 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 0.2445 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -2.1506 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -1.3614 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -2.2244 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -1.3089 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 -0.2739 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 2.2159 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 2.1294 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 0.2562 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 1.0288 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 -0.7157 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 0.6969 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 0.6522 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -1.1026 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 -0.0265 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 0.3222 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 0.3625 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 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 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11105550 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 5 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 10 0.14 11 -0.3 17 0.15 18 0.15 2 0.42 22 0.4 26 0.15 27 0.15 5 0.28 6 -0.29 7 -0.29 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 00A9750E00000002 > <PUBCHEM_MMFF94_ENERGY> 16.9267 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18408608058482320108 10857977 72 18260832604882497523 11062470 55 16877660158484565877 124424 183 17458614601830862213 12932764 1 17418096486072119257 13839132 238 15553344505144726201 14993402 34 18411139164192905948 15310529 11 16587737642390523788 15775835 57 17894629279262739395 16945 1 18410857663451678956 20201158 50 18040151795098710691 20653085 51 15985117322165784699 20711985 344 17462285729258815452 23235685 24 18411983572169982828 23380061 451 17095251306113419953 23402655 69 18265317436236436965 2748010 2 18049447238035038716 29004967 10 18186810161938000969 3248919 1 18342741827453117043 369184 2 16660360372620427339 5084963 1 18131633387190864405 528886 8 18412267259149913366 57812782 119 15769775749467944093 63268167 104 18413389813176940563 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 4.9 1.2 1.1 1.06 0.07 0.36 -0.08 -0.24 -0.28 -0.11 0.25 -0.05 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 438.9 > <PUBCHEM_SHAPE_VOLUME> 131 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM029004: (1S,4R)-p-Mentha-2,8-dien-1-ol