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 CHEM027733: Gomphidic acid
131751453 -OEChem-09042105283D 39 41 0 0 0 0 0 0 0999 V2000 -0.5234 2.5422 0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -1.0331 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 3.1692 0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3618 -2.2759 1.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4494 0.3174 -1.9859 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1589 -1.5821 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 2.1046 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7215 -3.9718 -0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 3.5273 0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 0.8530 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 1.2915 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 0.2185 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 0.2969 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 1.1528 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 2.3002 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 -0.1908 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 0.5702 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -0.7381 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -1.3432 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 -0.0347 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -0.9913 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 -0.7201 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 -0.9320 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 2.3940 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -1.9905 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 -2.2024 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -2.7317 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 1.3141 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -1.0124 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 -0.1543 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -0.5329 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0742 -2.3917 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 -2.7751 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -1.5164 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 -2.3912 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 0.9915 -2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2257 -2.2153 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 2.9118 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8352 -4.1783 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 34 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 35 1 0 0 0 0 5 20 1 0 0 0 0 5 36 1 0 0 0 0 6 21 1 0 0 0 0 6 37 1 0 0 0 0 7 24 1 0 0 0 0 7 38 1 0 0 0 0 8 27 1 0 0 0 0 8 39 1 0 0 0 0 9 24 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 26 2 0 0 0 0 23 31 1 0 0 0 0 25 27 2 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751453 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.23 10 -0.01 11 0.08 12 0.03 13 0.08 14 -0.01 15 0.71 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.71 25 -0.15 26 -0.15 27 0.08 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.45 36 0.45 37 0.45 38 0.5 39 0.45 4 -0.53 5 -0.53 6 -0.53 7 -0.65 8 -0.53 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 3 7 9 24 anion 5 1 10 11 13 15 rings 6 12 17 18 19 20 21 rings 6 16 22 23 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 362 > <PUBCHEM_CONFORMER_ID> 07DA5E1D00000001 > <PUBCHEM_MMFF94_ENERGY> 79.6813 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.964 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18340486776655865001 10062212 137 18335701598460170737 10616163 171 18410856516695794162 10622 236 18115292406772437210 10928967 22 18339924917091477802 11545043 162 17846777382576926634 11578080 2 17345175891982935073 11796584 16 18340771417112513502 12236239 1 18042975272777634240 12553582 1 18411982506854998307 12616971 3 17531249392613867344 12633257 1 18201173108744969305 12788726 201 18409452517783331178 13140716 1 18343020004127599065 13583140 156 14476699472014861019 13690498 29 18410020961094324277 13726171 33 18056509281320758716 13911987 19 17178568161651434797 14767858 380 18116729593724891076 14866123 147 18412829080260399403 15042514 8 18412546509913969289 15131766 46 16372448906307059213 15250474 111 18260821554101158378 15484559 13 14140277209386935476 15537594 2 18335150786073830642 17492 89 18268424814403451767 18222031 100 18130781312802899598 18393751 57 16834013120370621801 21033648 29 16702012033364762570 21054139 6 18186802487744468906 21703447 108 18197201762470711953 221490 88 18339643459262468105 22950370 63 18411989086876628134 23559900 14 18340757234861951065 23622692 118 18342449387546186717 312423 11 18339930440719444733 335352 9 18411698760658265861 44062 13 18412265012839845573 508706 21 18202007590404208071 5104073 3 18202001049063384704 5309563 4 18194687205538493443 5486654 36 18408611361612935849 633830 44 16298671568782919968 70251023 43 18265330797552412899 7970288 3 18341330097357662342 > <PUBCHEM_SHAPE_MULTIPOLES> 502.82 12.29 3.76 1.22 9.37 0.66 -0.15 -8.64 -1.76 -4.82 0.48 0.76 -0.61 -1.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1124.274 > <PUBCHEM_SHAPE_VOLUME> 267.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM027733: Gomphidic acid
