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 CHEM027496: Solanolone
131751401 -OEChem-09042105173D 38 40 0 1 0 0 0 0 0999 V2000 -0.9995 -2.6659 -0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -2.0663 -1.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 3.0146 0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 3.0981 -0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 0.2570 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 0.7572 0.9872 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8188 -0.5781 0.6599 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5379 -1.3450 -0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0102 0.5251 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 -1.5157 -0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7271 -0.2032 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 1.7724 -0.1436 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6486 -0.3291 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 0.8923 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 2.0173 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 -1.3449 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 1.0805 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 -1.1564 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 0.0546 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 -2.2646 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 1.1753 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -1.1953 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -0.8611 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5168 1.4751 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -0.0719 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -2.2407 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7657 -0.4039 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 0.4352 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 1.4430 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -2.2925 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 -3.1077 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 2.0267 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 -2.1871 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 3.5996 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 -2.5635 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6488 -1.9464 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -3.1523 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 1.1545 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 31 1 0 0 0 0 2 10 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 4 15 2 0 0 0 0 5 19 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751401 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 6 21 14 9 18 12 11 4 19 10 20 15 2 7 17 13 16 5 8 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.68 10 0.28 12 0.34 13 -0.14 14 0.09 15 0.42 16 -0.15 17 -0.15 18 -0.14 19 0.08 2 -0.68 20 0.14 3 -0.68 30 0.15 31 0.4 32 0.15 33 0.4 34 0.4 38 0.45 4 -0.57 5 -0.53 7 0.14 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 13 14 16 17 18 19 rings 6 6 7 12 13 14 15 rings 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 317 > <PUBCHEM_CONFORMER_ID> 07DA5DE900000001 > <PUBCHEM_MMFF94_ENERGY> 49.7052 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.908 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 16842168069902426120 10967382 1 18121220037081326224 11132069 177 18342453690892511786 11578080 2 18058144241994141369 12035758 1 16898215231823600427 12403814 3 18338521841769946177 12553582 1 18408606993383366578 13140716 1 17976270349845304952 13221675 6 18336274491384188658 14081887 123 18271511062054525880 14576447 43 18339637974710660998 15196674 1 18262242101464304648 15375462 189 18337682987148730832 15442244 35 18336828568230653506 16752209 62 18268133297714068747 16945 1 18262246632459636137 200 152 18334290985118548139 20261772 1 18340218392332472507 20510252 161 18201162027212796736 20871998 184 18193563259319043897 21267235 1 18338529623924008779 21501502 16 18263364703231675392 21634736 98 18195527223346298606 22112679 90 18129116674116290769 221490 88 17829332728385217947 22182313 1 17836100970178875957 23184049 59 18339095791134703433 2334 1 18335425616825928344 23388829 49 18408328799598282540 23402539 116 18341608230848900686 23419403 2 17485042519314581289 23463225 33 18409453565781302714 23557571 272 18272377434578354028 23559900 14 17418105278197234814 25147074 1 18042128661888295354 2748010 2 16533700713124689864 335352 9 17830456077117929268 34934 24 18334295357527195952 352729 6 17832701275514425156 427121 178 15980367308028484161 5104073 3 18263084310708199496 6992083 37 18341342097611247033 7364860 26 18054225715464163448 81228 2 18336256890523794440 90525 40 18340493253064893095 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 6.72 2.98 0.96 3.25 0.97 0.05 -2.91 -0.11 -0.69 -0.67 -0.5 -0.15 -1.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 830.986 > <PUBCHEM_SHAPE_VOLUME> 206.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM027496: Solanolone
