Toggle navigation
BMDB
Browse
Metabolites
Biospecimens
Classes
Pathways
Proteins
Reactions
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Bovine Metabolome Database
Citing the BMDB
Wishart Research Group
TMIC Wishart Node
Contact Us
metabolites
pathways
proteins
reactions
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 BMDB0064144 (Valylphenylalanine)
6993119 -OEChem-12282218553D 39 39 0 1 0 0 0 0 0999 V2000 -1.4080 -0.0468 -1.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -2.9529 1.2080 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4614 -3.3058 -1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 2.0734 -1.4370 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6273 -0.2200 0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 1.4417 -0.2956 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3029 0.9543 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 0.3205 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -1.2984 -0.0257 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1935 2.0677 1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 -0.1982 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 -1.1940 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 -0.1331 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -2.6525 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 -0.4728 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 1.1593 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 0.5066 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 2.1387 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 1.8123 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 2.2315 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 0.5658 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -1.2060 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 2.8818 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 2.4182 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 1.4137 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 2.4368 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7711 1.7012 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 2.9116 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 -1.0473 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 0.1127 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8237 -0.5657 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 0.1304 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 -1.0019 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 -2.1604 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6504 -1.4863 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5385 1.4239 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 0.2527 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 3.1555 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 2.5750 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 6993119 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 69 29 14 58 49 59 27 51 13 18 35 48 28 74 30 12 55 21 45 66 9 38 72 10 44 32 5 63 19 61 57 16 15 56 52 25 42 34 31 62 47 43 17 11 41 54 73 50 71 22 3 64 67 4 60 40 39 7 6 65 24 20 33 2 8 70 46 53 37 68 23 26 36 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 12 0.14 13 -0.14 14 0.91 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 23 0.45 24 0.45 25 0.45 3 -0.9 32 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.85 5 -0.73 6 0.56 8 0.57 9 0.19 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 3 2 3 14 anion 3 7 10 11 hydrophobe 6 13 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 006AB4DF00000001 > <PUBCHEM_MMFF94_ENERGY> 38.9135 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.724 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18334872588463277556 10498660 4 18334283258483478164 10610426 29 12107795137373502917 10922049 32 18341900679366929511 12173636 292 18342735268774234158 12633257 1 18044091246661342995 13544653 18 9295283945886892626 13583140 156 16371268000875303256 14123250 116 18270671103468160588 14251764 30 14419791985105494056 14787075 74 18342736368982161683 15309172 13 18333729096164493249 1741750 31 18340482357044034850 18186145 218 18343578517120937616 18785283 64 18265342702848835978 20645477 56 18339080505609912248 21041028 32 17547852949916708682 21202864 24 18266754643451222395 21250096 35 8934994858726473432 21524375 3 18409443665845035122 21756936 100 18272650181738803856 22079108 93 18413110588995338305 22182937 141 18339363088318952736 23419403 2 17053920659931352199 23557571 272 17907291410124757542 25 1 18271808978049552242 2637199 183 18340214007392467512 458136 41 18266188240143563379 469060 322 16444458186205067159 474 4 18270683052304516209 5161694 15 14333401242395251129 5283173 99 10663553538478198506 633830 44 18130228146980157317 6442390 28 18336275603665063675 7808743 9 18188494713159111116 7832392 63 18336266855465287596 81228 2 17973431393510603570 8272917 22 18126011455726754217 9882013 296 17167582691400163909 > <PUBCHEM_SHAPE_MULTIPOLES> 363.44 8.44 3.11 1.3 1.18 2.18 0.27 -6.61 -0.4 -0.87 -0.25 -0.72 -0.14 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 736.21 > <PUBCHEM_SHAPE_VOLUME> 211.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0064144 (Valylphenylalanine)
