Toggle navigation
Browse
Foods
Compounds
Nutrients
Pathways
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
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 FDB022065 (Allodeoxycholic acid)
53477694 -OEChem-03232312353D 68 71 0 1 0 0 0 0 0999 V2000 -0.4750 1.6730 1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 -0.2208 2.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0189 -0.9731 2.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4137 -0.8528 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 0.4908 -0.6793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3346 -0.8130 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1463 -0.8814 -0.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8937 0.3357 0.0298 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4372 0.3063 -0.2843 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4670 0.1793 -0.1944 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3184 1.6904 -0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1965 1.6831 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -1.0649 0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2712 -1.9170 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 -2.2125 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 -1.3008 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -2.2566 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 1.4289 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 0.6893 -2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5667 1.0944 -0.7132 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5181 -1.1810 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 0.5141 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 1.3306 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 -0.0429 0.8233 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9684 0.4600 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 2.4243 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3392 0.0482 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6886 -0.6319 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -0.8556 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 -0.8323 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 0.2215 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 0.2064 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 2.6379 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 2.4829 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 1.9328 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -1.1308 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 -2.1958 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -2.8221 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 -2.3789 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -3.0456 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 -1.4136 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 -1.8505 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 -3.1946 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -2.2798 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 1.3958 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 2.4168 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 0.6589 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 -0.0697 -2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 1.6679 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 1.3156 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8362 -2.1378 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 -1.1963 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 1.5200 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 0.4052 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -0.1963 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 2.1021 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0368 1.5600 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3091 -0.1039 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 2.4736 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 -0.3994 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7150 1.1779 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 3.0690 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 2.9875 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 2.2866 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 0.4926 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4012 0.9369 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 -0.6403 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8951 -1.4119 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 59 1 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 24 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 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477694 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 4 13 14 16 8 7 19 21 10 5 11 17 12 2 9 3 15 18 23 20 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 11 0.28 2 -0.68 24 0.28 27 0.06 28 0.66 3 -0.65 4 -0.57 59 0.4 65 0.4 68 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 14 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 13 15 17 rings 6 9 13 18 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0330013E00000001 > <PUBCHEM_MMFF94_ENERGY> 95.7276 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.042 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18335136522846091216 10693767 8 11602804818556639376 11578080 2 16986857176502690650 11646440 116 18202284705741024176 11963148 33 18113334245441366963 12035758 1 18413103983061213587 12236239 1 13840266965986248534 12403814 3 17894623734359708156 12516196 113 18273214201175738705 12596602 18 17703795786588852371 12788726 201 17131553830062244840 12916748 109 18272937106738687356 13073987 5 18341895134664318785 13140716 1 18196932386342773752 13533116 47 17632297831311523982 13782708 43 17313104142105403587 14251764 18 17775282794337251967 14341114 176 18411705383022588693 14849402 71 17703506726573732065 14856354 85 15769771390978407605 15048467 5 14333407856623528072 15131766 46 13972527314993159818 15196674 1 18341047402519594300 17349148 13 18259977168363009406 17492 89 18122062001159351474 1813 80 17240487983048771773 18335252 114 8646492882292367291 19377110 9 18202283585139350273 21130935 74 18059580157336315599 21267235 1 18340211804206334470 21424621 283 14836135342647852219 21521239 73 11674881121371049969 21623969 137 18409171004315159203 21637258 2 16225765229177629803 21781051 124 18188228562414741730 21792934 111 18341044112970336385 22149856 69 18269011833764836267 23559900 14 18273209773829321702 23576562 1 9654988075397149755 29717793 49 12251903685382810066 3178227 256 18338527417117498771 335352 9 18413384329310942542 3383291 50 18334295370650131323 34797466 226 17489873756543632076 34934 24 18202556289771841046 350125 39 18340486754974657117 3545911 37 18341892974786223502 3680242 22 18338228246865083154 4093350 32 16630530609833444158 4340502 62 18412265034235716702 465052 167 17676210194761332565 5104073 3 18266742381319157217 59682541 35 18411136986776362435 59755656 215 18341051814353353958 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 16.31 2.13 1.42 11.99 0.1 0.11 2.32 7.91 -0.33 -0.06 0.15 -0.08 0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 1158.21 > <PUBCHEM_SHAPE_VOLUME> 309 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for FDB022065 (Allodeoxycholic acid)
