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 CHEM029936: 13-Hydroxyabscisic acid
131751914 -OEChem-09042107213D 40 40 0 1 0 0 0 0 0999 V2000 0.8145 0.9483 1.7291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 2.9515 0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 -1.5594 -1.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 0.8779 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4704 -1.1878 -0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 1.0494 -0.3401 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2221 0.1528 0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7307 0.1736 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 2.1712 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -1.0753 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 1.7643 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -1.0248 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 -0.3060 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 -1.5997 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -1.7288 2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 0.0493 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -0.3529 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -1.2423 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6883 0.1148 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0708 -0.1764 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4478 0.7647 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 -0.1992 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 1.7758 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 2.8150 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 2.4276 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 2.3768 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 1.0557 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 -0.9615 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 -2.4771 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 1.8266 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -1.0462 3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -2.6390 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 -2.0094 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 0.7003 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 3.6545 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 -1.4013 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 -0.7985 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 -2.2267 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6249 0.7853 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7892 0.7369 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 30 1 0 0 0 0 2 9 1 0 0 0 0 2 35 1 0 0 0 0 3 12 2 0 0 0 0 4 20 1 0 0 0 0 4 40 1 0 0 0 0 5 20 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 11 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751914 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 42 36 43 50 72 51 68 21 87 47 12 45 54 37 13 39 64 18 78 58 73 84 60 40 33 56 29 17 23 61 71 22 2 28 55 16 69 83 19 76 77 15 70 31 11 63 5 82 10 66 90 8 46 20 34 81 4 32 62 41 49 3 53 79 65 59 74 26 88 30 85 6 57 7 27 38 86 48 44 75 25 67 52 9 35 24 80 89 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 10 -0.28 12 0.49 13 -0.29 14 -0.14 15 0.14 16 -0.15 17 -0.14 18 0.14 19 -0.14 2 -0.68 20 0.71 28 0.15 29 0.15 3 -0.57 30 0.4 34 0.15 35 0.4 39 0.15 4 -0.65 40 0.5 5 -0.57 7 0.56 8 0.06 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 20 anion 6 6 7 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 07DA5FEA00000001 > <PUBCHEM_MMFF94_ENERGY> 54.7559 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.822 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17312824892380421577 10498660 4 13768197260494415919 10906281 52 18117570728584096676 11140007 195 17775284915660764581 12553582 1 18336815399397070519 12617007 42 18411149017285752564 12730499 353 16805619061326461747 128620 24 12829491441747765791 13167823 11 18411979209095581583 14115302 16 17632861936131015439 14863182 85 17968927601195729146 15210252 30 16733274490401150132 16752209 62 17916585332964228073 16945 1 17385726889736514372 17844677 252 18410863174786289289 1813 80 18270405984180613534 18186145 218 18260822718194992159 19078846 21 18263073328070712377 19784866 140 18042412339534668262 20645477 70 18413108376739092695 21503847 285 18333734624114645725 21637258 2 17560240194318746022 22289505 5 17894904092929738845 2255824 54 18261669367385420435 23558518 356 17539127667809144394 23559900 14 16845573140626291873 23590187 302 18040719160009538935 3060560 45 17894910758708601090 34934 24 18271523216505978956 427121 178 10737294566886203924 474 4 18043810016234608005 522135 26 18259702285581057179 5374978 207 12035440636884365159 54040823 5 17274547632463171744 633830 44 18041563653875367303 7364860 26 18270961353358573072 90127 26 18408890642214766449 9971528 1 18343019995046761364 9981440 41 17333926951021378296 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 9.59 2.15 1.55 16.59 1.03 -0.17 -1.7 2.34 -1.99 -0.33 -1.12 -0.64 -0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 785.725 > <PUBCHEM_SHAPE_VOLUME> 217.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM029936: 13-Hydroxyabscisic acid
