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 CHEM031508: Ananasic acid
42608287 -OEChem-12272222103D 83 87 0 1 0 0 0 0 0999 V2000 -1.8864 -1.9517 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 3.0637 0.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1826 -0.6474 0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8689 -0.0839 0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7782 1.8935 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -0.5371 -0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9395 -0.5396 0.0728 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3428 -0.7837 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 0.8247 -0.2235 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6477 0.7815 0.4136 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1414 0.7405 0.1592 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5986 -1.7624 0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4868 -0.5334 -0.5047 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6475 -1.7279 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 1.9392 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 -1.7699 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 2.0216 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1555 0.7724 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 1.8438 -0.4708 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0056 -0.2833 -0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1017 -1.7901 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8463 -0.4916 0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1699 1.2381 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 0.8039 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 -0.6847 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -1.1061 -1.1214 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8766 2.0293 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 0.7999 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -0.4806 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -2.5286 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 -0.3049 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 0.3346 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5692 -0.1907 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7669 -1.5617 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7665 0.6723 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 -1.7822 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -0.0226 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 1.1086 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6614 0.8182 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 -2.6578 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6001 -1.6385 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 -2.6779 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 2.9032 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 1.7715 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 -1.9033 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -2.6741 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 2.9255 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 2.1411 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 2.0791 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 -0.4775 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 -2.0130 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6017 -2.6298 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9059 -0.3739 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 1.6911 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 1.4816 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 0.6587 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 0.0631 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 1.7811 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 0.1165 -2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 -0.6956 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 -1.6362 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 -1.1732 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 -2.8006 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9542 1.9855 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5071 2.9480 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 2.1215 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3732 0.8362 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 -0.0823 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8421 1.6832 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 3.6569 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5730 -1.4100 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -1.1348 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 0.4714 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -2.5475 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 -3.0591 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 -3.1182 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 0.3389 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 -1.2710 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 1.3389 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1317 -2.2482 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 -1.5302 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8596 -1.9863 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6699 0.4655 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 63 1 0 0 0 0 2 19 1 0 0 0 0 2 70 1 0 0 0 0 3 22 1 0 0 0 0 3 71 1 0 0 0 0 4 35 1 0 0 0 0 4 83 1 0 0 0 0 5 35 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 25 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 62 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 31 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 32 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 33 2 0 0 0 0 32 79 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42608287 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 3 4 6 5 7 9 8 10 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.68 10 0.09 12 0.38 14 0.09 19 0.28 2 -0.68 22 0.28 3 -0.68 31 0.14 32 -0.29 33 -0.12 34 0.14 35 0.71 36 0.1 37 0.1 4 -0.65 5 -0.57 6 -0.19 63 0.4 7 -0.19 70 0.4 71 0.4 79 0.15 8 -0.2 83 0.5 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 34 hydrophobe 1 4 acceptor 1 5 acceptor 3 18 27 28 hydrophobe 3 4 5 35 anion 4 26 29 31 32 hydrophobe 5 11 13 19 20 23 rings 6 6 9 11 12 13 16 rings 6 7 10 14 18 21 22 rings 7 6 7 8 9 10 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 028A269F00000001 > <PUBCHEM_MMFF94_ENERGY> 142.7375 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.439 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18272650156264191222 10050765 1 18051976922902694494 10930396 42 18040983073862534856 11135926 11 18334569114543017719 11315181 36 18409450292894988425 11578080 2 16700599315911444123 11719270 70 18412546501292750214 12236239 1 17240488005029827895 12741549 16 17676203576465488437 12838862 33 18340190943460240604 13811026 1 18412266125489803662 13914758 101 16877941612176370124 14028597 1 17895188853698953472 14251764 18 18186240636801223166 14394314 77 18261111824875433392 15183329 4 18261685804409690509 15247644 1 16153431662411874131 15461852 350 17275378837304528165 15849732 13 17989771107172610020 18608769 82 18411138060919378859 21267235 1 18410866473664141851 23559900 14 18411698799196731889 23576562 1 11023239054153510242 24771293 8 18343308033055584928 335352 9 18409447011581932133 3383291 50 18334019427385654011 350125 39 18410578366767478213 4625314 4 17917711331961442414 5104073 3 18199475359311944130 59682541 35 18201435909103715026 6009941 240 18113058237656407891 7226269 152 18333727996948329560 > <PUBCHEM_SHAPE_MULTIPOLES> 690.94 24.25 2.35 1.21 39.66 0.38 -0.17 2.25 3.7 -0.85 0.3 -0.28 -0.25 0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 1463.029 > <PUBCHEM_SHAPE_VOLUME> 385.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM031508: Ananasic acid
