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 CHEM016934: Vinpocetine
443955 -OEChem-10111914183D 52 56 0 1 0 0 0 0 0999 V2000 -2.6942 1.9246 -0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 1.9576 1.7853 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 -0.3845 -0.0505 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4628 -0.2383 0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 1.6700 -0.0434 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0067 0.2340 0.4800 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9162 1.7630 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -0.6810 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -0.2917 -1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 1.1500 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 2.6784 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 -1.7891 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9002 -2.0387 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 2.0475 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -2.7385 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 1.1329 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 -2.5003 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2777 -1.3709 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 2.6213 2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 1.7168 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -3.7827 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -1.5187 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 -3.9206 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 -2.8021 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 2.4958 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5656 2.6652 -1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 0.2577 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 2.8076 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 1.2398 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -0.9018 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 -0.6741 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 1.1703 -3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 1.7473 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 3.6968 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 2.4897 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -1.7643 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 -2.2173 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 3.1101 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 -3.6157 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -3.0924 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 2.6077 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 1.7787 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 3.5170 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -4.6636 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 -0.6637 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -4.9084 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 -2.9225 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 1.8318 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 3.4711 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5681 3.1006 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9178 3.3123 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6155 1.6999 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443955 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 4 5 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.43 12 0.27 13 -0.18 14 -0.29 15 0.18 16 -0.02 18 -0.15 2 -0.57 20 0.71 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.81 38 0.15 4 0.33 44 0.15 45 0.15 46 0.15 47 0.15 5 0.14 6 0.45 8 -0.33 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 5 4 8 13 17 18 rings 6 17 18 21 22 23 24 rings 6 3 5 6 7 9 10 rings 6 3 6 8 12 13 15 rings 6 4 5 6 8 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0006C63300000001 > <PUBCHEM_MMFF94_ENERGY> 69.0867 > <PUBCHEM_FEATURE_SELFOVERLAP> 46.097 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 17974840985076920445 10693767 8 17553462701486922239 10967382 1 17978793402434220515 1100329 8 18267019458001722450 11578080 2 18337665412507221340 12553582 1 17832149698750487323 12788726 201 17828201330798806421 13140716 1 18413108355200985472 13836976 161 18118400644882068301 13911987 19 17975704883030264982 14022347 108 17542234896396324266 14178342 30 18265039409474925176 14223421 5 18127412469563203984 14790565 3 17693119378560011568 15210252 30 17393608412259351445 16752209 62 18409727395890397215 16945 1 18193282024939434834 17138139 8 17984949723569071661 19591789 44 18410864235400572883 20642791 105 18335691732905006875 20691752 17 17833001807102578082 20739085 24 17110454532996199777 20775438 99 17984105332613868071 20905425 154 18197505240585783838 21285901 2 17910399716505823975 21421861 104 18190169277530426570 22149856 69 18337393739701051441 22182313 1 18129380573992036404 2334 1 18338806597917612994 23419403 2 15746878415456184410 23558518 356 18188204407080273859 23559900 14 17694234657044340740 238 59 18190740821940383133 2748010 2 18340488970961653496 3060560 45 18047183055862261703 3380486 77 16665996258728858064 350125 39 18410020939677470753 352729 6 18196098746234011691 46194498 28 17463693079159120717 463206 1 17981596075285761549 484985 159 15612239875377181484 484989 97 18409168779981139687 70251023 43 18054533531950599694 81228 2 17978243973164291961 > <PUBCHEM_SHAPE_MULTIPOLES> 513.37 6.56 5.08 1.45 2.37 1.92 -0.2 -2.56 -1.93 4.15 0.08 -0.79 -1.42 1.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1133.096 > <PUBCHEM_SHAPE_VOLUME> 274.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM016934: Vinpocetine
