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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for BMDB0062556 (Cys-Cys-Asp-Pro)
18256157 -OEChem-12262200263D 52 52 0 1 0 0 0 0 0999 V2000 -1.5951 -2.7067 -0.8471 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 -2.7047 -0.0288 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 -0.5190 -1.8536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -3.3068 -0.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -2.8145 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 0.4216 1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 4.8779 -0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 3.6216 0.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 0.6783 -1.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 -0.1764 0.1473 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 0.7333 -0.8939 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 -0.1426 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3501 0.7710 2.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -1.0569 -0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4983 -0.6929 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 -0.2073 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 0.5018 1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 0.0746 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 1.1429 -0.3929 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9633 -2.4647 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 2.5211 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0145 0.3995 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 0.0243 -0.8494 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1263 3.6938 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 -1.1998 -1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6733 0.2031 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6449 -0.0993 0.8956 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6602 -1.5733 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 -0.8987 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 -1.5233 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1185 0.1331 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 0.4473 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 -1.0653 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 1.5550 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 0.4268 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 1.1755 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 2.6284 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 2.6348 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 0.6835 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 0.8824 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 -4.2346 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -1.4234 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 -1.0144 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 -0.5177 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6466 0.1638 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3719 -1.7192 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6829 -1.9066 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 5.6434 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 -2.7693 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 1.7449 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0079 0.6056 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1092 -2.4889 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 49 1 0 0 0 0 2 28 1 0 0 0 0 2 52 1 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 41 1 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 7 24 1 0 0 0 0 7 48 1 0 0 0 0 8 24 2 0 0 0 0 9 26 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 11 39 1 0 0 0 0 12 23 1 0 0 0 0 12 26 1 0 0 0 0 12 44 1 0 0 0 0 13 27 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18256157 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 77 44 75 26 14 81 126 96 118 20 125 116 115 111 37 40 92 106 60 35 80 74 100 79 46 45 127 99 59 86 113 67 91 12 117 22 93 27 83 123 103 78 13 108 16 95 66 42 90 76 85 36 4 69 87 102 32 104 31 38 120 65 124 82 7 62 50 25 119 34 89 56 47 33 18 43 61 51 41 3 55 121 24 70 19 21 8 94 29 105 72 97 54 11 73 101 52 2 10 58 57 15 5 71 28 68 112 98 122 49 17 84 39 23 63 110 48 6 30 114 53 64 9 109 107 88 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.41 10 -0.66 11 -0.73 12 -0.73 13 -0.99 14 0.36 17 0.3 18 0.57 19 0.36 2 -0.41 20 0.66 21 0.06 22 0.57 23 0.36 24 0.66 25 0.23 26 0.57 27 0.33 28 0.23 3 -0.57 39 0.37 4 -0.65 41 0.5 44 0.37 48 0.5 49 0.18 5 -0.57 50 0.36 51 0.36 52 0.18 6 -0.57 7 -0.65 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 11 donor 1 12 donor 1 13 cation 1 13 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 4 5 20 anion 3 7 8 24 anion 5 10 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0116911D00000001 > <PUBCHEM_MMFF94_ENERGY> 56.1208 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.167 > <PUBCHEM_SHAPE_FINGERPRINT> 11545043 162 17603300462791976317 11796584 16 17604143740453818827 12107183 9 18340782433951723449 12403259 118 18201728370981379937 12422481 6 17559958714687936423 12516196 113 18407759231638016584 12553582 1 18410566284865933598 12596602 18 17988926673779774299 12633257 1 18341328985076222581 13004483 165 18266723698301083350 13533116 47 18264210395383251727 13583140 156 18260540131090764519 13782708 43 17458346355781146435 14022347 108 18199211540913768918 14528608 73 9151173143057191531 14955137 171 18409732837487380187 15081414 286 18411698777473741742 15250474 111 18128251401594824191 17349148 13 17775289374142759861 17857418 61 18186800322833038403 17980427 23 17488448836164988236 1813 80 18335419045752994096 18785283 64 18189616222976069093 19377110 9 17631169882757593277 21033648 29 17916564467696970065 21344244 78 18271801367115011441 21421861 104 18410578430749350192 25147074 1 17843116167696116589 5104073 3 18266472073827141465 9841814 1 18408609188291373164 > <PUBCHEM_SHAPE_MULTIPOLES> 522.92 14.01 4.19 1.61 13.68 3.38 -0.33 -9.23 -5.51 -3.46 0.79 0.17 -0.09 -0.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 1034.126 > <PUBCHEM_SHAPE_VOLUME> 312.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062556 (Cys-Cys-Asp-Pro)
