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 BMDB0063923 (Histidylhydroxyproline)
9900059 -OEChem-12272223443D 35 36 0 1 0 0 0 0 0999 V2000 3.7973 -1.7295 -0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 0.0215 1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 2.9312 1.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 2.3645 -0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -0.2675 -0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 -2.9510 0.8801 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -0.3005 -1.2681 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 1.4111 -0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 0.7390 0.4101 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3545 0.6348 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -0.7539 -1.1786 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7024 -0.9740 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -0.6020 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 -1.8066 0.2483 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5156 2.0755 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 -1.7130 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -0.4957 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 0.5403 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5495 0.8758 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 0.5214 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 1.3962 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 0.7684 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 -0.8318 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 -0.4880 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -2.0350 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -1.9048 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -1.6824 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 -2.6079 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 -2.6004 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 -3.8083 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 -2.9056 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 3.8141 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -0.8946 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6055 0.7289 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 1.2829 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 15 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 33 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9900059 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 7 27 35 30 19 45 48 37 17 33 34 23 50 38 20 59 26 55 44 51 41 54 32 46 21 31 57 40 53 10 8 13 16 11 18 49 58 9 22 60 24 12 29 3 4 47 14 36 43 56 52 2 28 42 39 25 6 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 11 0.28 12 0.3 13 0.57 14 0.33 15 0.66 16 0.18 17 -0.33 18 0.08 19 0.04 2 -0.57 29 0.4 3 -0.65 30 0.36 31 0.36 32 0.5 33 0.27 34 0.15 35 0.15 4 -0.57 5 -0.66 6 -0.99 7 0.03 8 -0.57 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 3 3 4 15 anion 3 7 8 19 cation 5 5 9 10 11 12 rings 5 7 8 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0097101B00000001 > <PUBCHEM_MMFF94_ENERGY> 34.6101 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.952 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18041857099310904341 104564 63 17977386031845413596 10498660 4 17894620457864098789 10608611 8 18267306623625113528 10922523 26 18266181810424118027 1100329 8 16822487467876820203 116883 192 17984996890504348348 12730499 353 18261112929567693051 12788726 201 18122913027976041138 13134695 92 18201719535764296644 13294875 104 18189596324587538586 13464514 151 18192715544670582671 14250199 8 18273494593900052389 14251745 187 18412542093933481344 14386348 128 18040150725783800917 14713325 29 16016671309319639356 14787075 74 12108947425475289103 15279308 100 18336550516063250782 15309172 13 13840263723233212051 15775835 57 17749105586943027365 16945 1 17989215840789346490 17041 50 18411707599130800316 17980427 23 17275112704309824872 18186145 218 18413112761969247555 18219364 16 18261684713852137001 18981168 100 18190449635910273139 19049666 15 18336271261558447018 192875 21 18060139795457676642 200 152 17131838625254279582 20233049 118 18114461167449042286 21041028 32 17543629730191741811 21069387 34 17131841962111442502 21524375 3 18113330908419978291 21947302 44 18268989954489435708 22802520 49 18341336698837323265 23402539 116 18200314295416029958 23493267 7 16515689888265232057 23557571 272 17755584094101093307 23559900 14 18410018715676059478 25 1 18335426707847913163 2748010 2 18263365957050850561 3060560 45 18338222787502804703 3084891 72 18264489494583755754 5161694 15 18410863143840719302 6049 1 18191037887347496739 621550 34 17764315337301128107 6438718 38 17201383774903546905 7226269 152 18262232223582660962 7399639 24 17764873889018049746 74978 22 18411983597739709803 81228 2 17911264736078323040 9882013 296 10737296748418509623 9981440 41 17482809548373817296 > <PUBCHEM_SHAPE_MULTIPOLES> 347.61 6.59 2.66 1.3 2.17 0.35 0.09 1.12 2.08 -0.96 -0.71 0.21 0.09 1.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 733.398 > <PUBCHEM_SHAPE_VOLUME> 196.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0063923 (Histidylhydroxyproline)
