Toggle navigation
LMDB
Browse
Metabolites
Biofluids
Classes
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 the Livestock Metabolome Database
Citing the LMDB
Statistics
Data Sources
Other Databases
Wishart Research Group
Contact Us
metabolites
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 LMDB00822 (10-Deacetyl-2-debenzoylbaccatin III)
443489 -OEChem-10111910533D 63 66 0 1 0 0 0 0 0999 V2000 -3.9328 0.9137 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -1.3426 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 -1.3549 -2.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 -1.9562 -2.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 3.7880 1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 3.0771 -0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 1.7336 1.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -2.8753 1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 -1.5518 -0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 0.2979 -0.4684 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9898 0.0471 -0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0737 1.8219 -0.2923 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8741 0.9578 0.3947 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2551 -0.4937 -1.6184 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5061 -1.4009 -1.2577 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9146 2.4240 0.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4183 2.3853 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -0.6427 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 0.3626 -1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.0978 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1308 -2.6440 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 -0.1999 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 2.6261 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 1.2630 1.1417 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2711 -2.4953 1.1259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6815 -1.1244 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 0.4527 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -1.5693 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 -0.8602 3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -1.6361 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 -2.1014 1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 -0.1550 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 0.5610 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 0.1955 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 1.8813 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 3.0273 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 2.8282 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 1.1078 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 -0.4900 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -3.4772 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 -3.0090 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 2.3002 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 2.5490 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 3.6963 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 1.4704 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -3.2297 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6946 -0.0053 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 1.0548 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 1.1253 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7666 -2.4235 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7814 -1.0091 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -1.9764 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 -0.8206 -2.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -2.4220 -2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 4.3348 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -1.7541 3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -0.5932 3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 -0.0669 3.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 1.1364 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -2.2488 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 -1.4477 2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -3.1311 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 -2.0648 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 30 1 0 0 0 0 3 14 1 0 0 0 0 3 53 1 0 0 0 0 4 15 1 0 0 0 0 4 54 1 0 0 0 0 5 16 1 0 0 0 0 5 55 1 0 0 0 0 6 20 2 0 0 0 0 7 24 1 0 0 0 0 7 59 1 0 0 0 0 8 25 1 0 0 0 0 8 60 1 0 0 0 0 9 30 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 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 38 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443489 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.52 11 0.26 12 0.06 13 0.26 14 0.28 15 0.28 16 0.28 18 0.14 19 0.26 2 -0.41 20 0.45 22 -0.28 24 0.48 25 0.42 26 -0.28 29 0.14 3 -0.68 30 0.66 31 0.06 4 -0.68 5 -0.68 53 0.4 54 0.4 55 0.4 59 0.4 6 -0.57 60 0.4 7 -0.68 8 -0.68 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 18 27 28 hydrophobe 4 1 11 13 19 rings 6 10 11 12 13 16 17 rings 6 15 18 21 22 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0006C46100000001 > <PUBCHEM_MMFF94_ENERGY> 155.5924 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.705 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 17830987180037420789 10863032 1 18337118886497579766 11578080 2 17241587460417166188 12156800 1 16108759483895301987 12422481 6 17986647373822833514 12553582 1 18191580861418586801 12633257 1 18118951512707117515 13140716 1 18272656718542008241 13224815 77 18342454867755573327 14223421 5 18339917134641632397 14787075 74 18046907366111585542 14955137 171 18055075629610569000 16945 1 17917718989239213318 17492 54 17679042601550619260 18981168 100 16126652987259277282 20600515 1 18118390753155615044 20691752 17 18113903762108729737 20905425 154 18412825798008560309 21197605 99 16824755267014584595 21421861 104 18335991934682368225 23419403 2 16241319079351040590 23558518 356 18340213998486795049 23559900 14 18412257303362973861 35225 105 15884852521937694530 3797600 57 17969504998927821354 392239 28 18408602573967560114 484985 159 15517235245960968235 70251023 43 18058435522481266151 81228 2 18053095121548430293 > <PUBCHEM_SHAPE_MULTIPOLES> 585.14 5.81 3.72 2.2 2.55 1.36 -0.24 -1.52 0.25 0.38 -1.03 -0.85 -0.79 0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 1259.779 > <PUBCHEM_SHAPE_VOLUME> 315.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for LMDB00822 (10-Deacetyl-2-debenzoylbaccatin III)
