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 CHEM028693: Anaxagoreine
13891860 -OEChem-03242322413D 38 41 0 1 0 0 0 0 0999 V2000 -0.5670 2.0901 1.8539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -2.9195 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 -3.3820 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4966 2.9618 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 1.9726 -0.3362 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9834 0.5350 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 2.1705 0.4490 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3657 0.2650 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -0.5151 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 1.3919 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 1.1264 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 2.7308 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 -0.1866 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -1.8321 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -1.0579 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 -2.1001 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 1.4639 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 -1.1212 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1539 0.5150 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 -0.7742 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 -3.3341 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 2.1476 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 3.1709 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 2.8895 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 1.4765 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 1.1550 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 3.5391 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 2.7595 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -1.2669 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5205 2.4697 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 -2.1255 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 2.8997 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2062 0.7819 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 -1.5120 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -3.3731 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -3.7537 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -4.1119 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 -2.5014 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 32 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 18 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13891860 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.68 10 0.14 11 -0.14 12 0.27 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 24 0.36 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.45 4 -0.9 5 0.41 6 -0.14 7 0.42 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 11 13 17 18 19 20 rings 6 4 5 6 8 10 12 rings 6 5 6 7 9 11 13 rings 6 6 8 9 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00D3F91400000001 > <PUBCHEM_MMFF94_ENERGY> 73.0063 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.837 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 16752656398615554522 10411042 1 17977946778623686511 10967382 1 18410855485929672716 1100329 8 18408599258189932290 11370993 70 18264760137621265045 11680986 33 18337678632489709742 12553582 1 17760930641026133587 12716301 132 17548681328790851704 13140716 1 17978792637966516992 13583140 156 16734093729537419457 138480 1 18194118517144059886 14178342 30 18052809248477729744 14787075 74 18058160820509504141 14790565 3 18337684125500628932 15442244 35 18196653990889223965 15536298 74 18272650130114501476 16945 1 18337113491617599452 19591789 44 17690283037596545511 20510252 161 17619639419859535448 20905425 154 18272931596390637845 21267235 1 18341338782018151535 21634736 98 18342177704857820134 221490 88 18408611340006541919 22182313 1 17980220874134039462 2334 1 18338800018043026534 23388829 49 18197495130142987653 23419403 2 14060047211306709456 23559900 14 17983583185272589020 25 1 18337385049731101661 2748010 2 18409737265424348862 3091708 16 9402671021678650730 335352 9 18339079293880431060 34934 24 17688023116009856715 352729 6 18121786289891088924 394222 165 17968931041385015408 474 4 18408884061686656277 6992083 37 17550398336224495344 7364860 26 18412261709756702988 7832392 63 17907576922133128685 81228 2 17693941787039105355 84936 182 18272647986746973073 9709674 26 18268434722808640454 9981440 41 18193829573335136626 > <PUBCHEM_SHAPE_MULTIPOLES> 409.58 5.49 4.02 0.9 2.65 2.02 0.31 -1.48 -1.13 -2.04 0.84 0.23 -0.05 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 915.322 > <PUBCHEM_SHAPE_VOLUME> 215.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM028693: Anaxagoreine
