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 CHEM016108: HC Blue No. 1
17734 -OEChem-10091911163D 35 35 0 0 0 0 0 0 0999 V2000 4.2145 -2.8638 0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 3.5018 -0.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 2.6239 0.7686 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8247 1.2622 0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 0.0048 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 -1.0964 -0.3631 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 1.5025 0.4274 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6179 -0.2651 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 -1.0263 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 1.3209 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 0.7336 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -1.5311 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 -1.8339 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 2.2040 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.4661 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 -0.8000 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -1.7986 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 -2.4046 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 -0.5571 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 -1.6593 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 1.2293 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 1.7944 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 1.7299 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 -2.3542 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 -2.3095 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 -1.2090 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 2.3142 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 1.7995 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 -2.7931 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1513 -0.3275 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0194 -2.4376 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 3.4054 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 -2.8259 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 -3.0869 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 -2.3561 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 30 1 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 29 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > <PUBCHEM_COMPOUND_CID> 17734 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 18 24 17 7 13 20 6 21 23 19 22 3 12 8 11 10 16 15 5 9 2 14 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.68 10 0.37 11 -0.15 12 -0.15 13 0.28 14 0.28 15 0.13 16 0.1 17 -0.15 18 0.37 2 -0.68 23 0.15 24 0.15 29 0.15 3 -0.52 30 0.4 31 0.4 32 0.4 4 -0.52 5 -0.84 6 -0.87 7 0.91 8 0.1 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 6 8 11 12 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0000454600000004 > <PUBCHEM_MMFF94_ENERGY> 76.6633 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.903 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 17829603212265681454 10967382 1 18053382381698038341 12251169 10 18266740177710919995 12403260 363 18268986506105749541 12553582 1 18044926871367638866 13140716 1 18342738481599740817 13380535 76 18056476154332339615 13583140 156 17677620757138601273 14178342 30 18267850719041916554 14787075 74 17684648019166643579 14790565 3 17618798289507260961 15099037 8 18410288125129487747 15442244 35 18410854318009849882 16945 1 18198070170608552439 17041 49 18265333915550807442 17492 89 18410572902857531835 17804303 29 18200309914523254570 19422 9 18409167718496424603 19591789 44 16897088833911436895 20510252 161 18202006572607299387 20559304 39 18339919424265168752 20600515 1 18055914286873908232 20671657 1 18409456881897274284 21501502 16 18413393150313808025 2255824 54 18334859437558227798 22959321 4 18409164428598948623 2334 1 18342176712772927013 23366157 5 18187085083364291188 23463225 33 18411698772735805574 23558518 356 18410013234474642667 23559900 14 18412252935265280106 23598291 2 18334860480960753366 25147074 1 18272091612693806533 25610 137 18195250138142402599 2748010 2 18272087214689558573 312423 11 18410301327795691047 350125 39 18411985762397705356 352729 6 18201442428769020591 4175511 71 18264211301415259056 4409770 3 17322097932846747524 45790113 50 18410571820609662967 474 4 17679585803292223812 5104073 3 18343019986636188675 537710 114 18050570934940364533 53777708 50 18411705399849198929 58051976 100 18409732845918819151 6992083 37 18123757456736891040 7097593 13 18191019015229913386 7364860 26 18338514248684484822 74978 22 18409448059685918318 90316 7 17902499399264271842 9709674 26 18409733992781257586 9981440 41 17975409436910302792 > <PUBCHEM_SHAPE_MULTIPOLES> 332.01 7.31 3.48 0.81 1.03 1.08 0 -1.91 -0.46 -2.19 -0.17 -0.26 0.02 -1.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 675.532 > <PUBCHEM_SHAPE_VOLUME> 193.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM016108: HC Blue No. 1
