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Showing structure for BMDB0062269 (Valylproline)
9837272 -OEChem-12272222073D 33 33 0 1 0 0 0 0 0999 V2000 0.4924 -1.4374 1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 -1.8855 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 -0.9520 -1.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5318 0.4643 0.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 -0.1145 1.6648 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 0.0362 0.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7354 1.3054 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 1.8238 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 2.1482 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 0.3770 0.5784 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5648 -0.2911 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 0.1042 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 -0.9726 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 0.7937 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -1.3996 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -0.4239 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 1.8264 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 1.1254 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 1.8977 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 2.4893 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 1.8289 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 3.2166 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 1.4575 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 0.4922 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 0.6699 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 1.8675 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 0.3796 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 -1.5738 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -1.8986 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 -1.8940 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 0.1533 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 0.3305 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -2.5426 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 1 0 0 0 0 2 33 1 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9837272 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 34 15 27 31 6 29 13 30 23 18 25 8 24 12 7 11 33 19 26 20 21 5 10 28 16 22 17 9 3 14 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.33 11 0.57 13 0.66 2 -0.65 3 -0.57 31 0.36 32 0.36 33 0.5 4 -0.66 5 -0.99 6 0.36 8 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 12 14 15 hydrophobe 3 2 3 13 anion 5 4 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00961AD800000001 > <PUBCHEM_MMFF94_ENERGY> 28.4363 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.649 > <PUBCHEM_SHAPE_FINGERPRINT> 10353120 184 18336541737271449543 12186901 62 18341343205828931901 12202030 40 17060043852775451982 12716758 59 18200592471499089713 12932764 1 17775847921528011758 13024252 1 17240493506867324073 13296908 3 17275383213950009712 13299463 15 18131082536460937902 13380535 21 18270971128582592187 13380536 127 18186801357291987040 13538477 17 18187360974503767345 15219456 202 17561356292835405576 15775835 57 18260838050917190788 16945 1 17916296319787091019 18186145 218 17603874390391344022 19868273 293 18263074423197675989 19868273 325 18409450293032287821 20279233 1 17417519246704481912 20511035 2 17325189746221412097 20645476 183 17972602087107615199 20871999 31 18413673521647519237 22802520 49 18202003179229837310 23402539 116 18334014995585286020 23557571 272 18272077288999279144 23559900 14 18057042403343110982 2748010 2 18060129925411827143 369184 2 14201403754973738321 449060 23 18200028589812305623 6049 1 17632857546621620200 7615 1 17749658619780285984 8030462 33 17894628154018127408 81228 2 18341038671352358393 88987 49 18339066095504134224 > <PUBCHEM_SHAPE_MULTIPOLES> 281.12 5.56 1.91 1.3 2.55 0.15 0.1 -0.07 -1.13 -1.35 -0.36 0.68 -0.26 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 564.333 > <PUBCHEM_SHAPE_VOLUME> 166.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062269 (Valylproline)