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 BMDB0063796 (Asparaginylhydroxyproline)
156908025 -OEChem-12272223403D 32 32 0 1 0 0 0 0 0999 V2000 -3.2990 2.2946 -1.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 -0.7974 1.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -2.8044 0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 -1.9445 -1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 -0.4420 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 0.3087 0.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 2.2243 1.4109 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 -0.8445 -0.6902 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -0.4988 0.7259 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0689 0.3026 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 1.0958 -0.9173 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1127 1.3875 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 0.1268 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 1.1461 0.4389 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7495 -1.8002 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 0.5343 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 -0.2888 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 -0.6763 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 -0.3149 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 0.9912 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 0.4981 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 1.3886 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 2.3508 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 1.5429 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 2.0512 -1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 1.3378 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -0.0816 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 2.6771 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 2.9458 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -3.6652 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 -0.7034 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9259 -1.4197 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 30 1 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 156908025 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 67 26 43 55 34 15 21 69 59 57 56 45 5 29 22 51 27 11 35 33 12 39 23 4 41 36 62 10 46 70 19 20 42 24 38 25 17 64 9 30 44 2 6 65 58 37 50 14 40 52 60 13 31 47 28 48 32 54 61 66 53 7 16 49 63 68 18 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.68 11 0.28 12 0.3 13 0.57 14 0.33 15 0.66 16 0.06 17 0.57 2 -0.57 25 0.4 28 0.36 29 0.36 3 -0.65 30 0.5 31 0.37 32 0.37 4 -0.57 5 -0.57 6 -0.66 7 -0.99 8 -0.8 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 donor 3 3 4 15 anion 5 6 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> -1 > <PUBCHEM_CONFORMER_ID> 095A39F900000001 > <PUBCHEM_MMFF94_ENERGY> 35.9548 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.878 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17749379326900163210 10382601 240 16189221607230031513 10922049 32 18339642240182540733 10922523 26 18270680990672578720 11127187 94 18341346512927285012 12138202 97 18409165480823465551 12186901 62 18187090529097946991 12202030 40 17631728408167056610 12500047 106 18335419028483077670 12808571 1 16587746412719153432 13296908 3 18130513023860876266 13380535 21 17968657108038099201 13464514 151 17766279773970269077 13538477 17 17676758847053540123 13897977 13 8934707878087018378 14115302 16 18335991874231072548 14252887 29 17762624292828945395 14648413 74 18130497656141162104 15219456 202 18129942411532863680 15279308 100 18338789035753771217 15375358 24 17845926360587369432 15502708 8 18261396684301573739 16945 1 18187071897703981249 18186145 218 18200859687633199249 18380122 1 17909820277819713736 18522851 268 17987231321132710550 18981168 100 15792839015093730855 19868273 293 18260264131384855622 19873495 37 17749112153742255915 200 152 16128370441933977148 20279233 1 18202558488858334752 20511035 2 17389918099054517137 20602899 9 17917703592150936487 20645476 183 17895196554237671803 20645477 56 18410568517748345521 20645477 70 17489588961377483356 20871998 22 17905332084651750275 21069387 34 16630518531652165052 21501502 16 18058453290580977764 21524375 3 17826209836531928705 22218785 32 18339070480939952813 22802520 49 18341049738950037739 23557571 272 18044928219433052769 23559900 14 18340203000145557954 25 1 18126847088827266925 2748010 2 18196360631685160441 298252 57 18115587024380013761 3060560 45 18124853704231902189 4175511 318 18335146362241633047 430814 3 17241326859028641763 449060 23 18121781904798363411 458136 41 17902512589251580617 53748568 43 17603301544469405714 53812653 217 18187640323640484755 57210444 14 18267305322524297141 6049 1 18270119148641534416 633830 44 15719404910508488310 74978 22 18342168977410291648 8030462 33 17677034845688511811 81228 2 18118955022175458769 88987 49 18188472653626329968 > <PUBCHEM_SHAPE_MULTIPOLES> 305.56 6.1 2.28 1.34 4.3 0.49 0.05 0.11 1.85 -1.92 -0.03 0.41 -0.06 1.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 623.659 > <PUBCHEM_SHAPE_VOLUME> 176.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0063796 (Asparaginylhydroxyproline)
