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 BMDB0062656 (O-Succinylcarnitine)
71464481 -OEChem-09292117003D 37 36 0 1 0 0 0 0 0999 V2000 0.2575 0.1973 0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 2.7936 0.9041 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2842 3.0606 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -0.0335 -1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7428 -0.2946 -0.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5070 0.0506 1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -2.0282 0.2662 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5268 -0.5162 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 0.1825 -0.5715 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6295 -2.5082 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9472 -2.4037 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -2.6845 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 1.6087 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 2.5858 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 0.0800 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 0.1151 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 -0.0962 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -0.1090 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 -0.2951 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -0.2209 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 -0.3438 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -2.2721 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 -2.0532 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 -3.5973 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 -2.2174 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 -3.4808 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -1.8669 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 -2.3977 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -2.3333 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -3.7702 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 1.5770 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 2.0516 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 1.0861 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9802 -0.6700 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 -1.0529 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 0.7081 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5134 -0.2910 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 18 1 0 0 0 0 5 37 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 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 13 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > <PUBCHEM_COMPOUND_CID> 71464481 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 152 143 25 58 119 76 99 113 130 114 115 154 120 106 93 43 92 118 17 156 51 138 78 32 139 26 125 22 13 91 151 108 77 55 74 90 46 107 100 85 111 62 16 123 101 87 121 40 128 94 127 53 162 34 86 166 42 117 67 163 61 72 44 83 112 41 71 8 3 84 89 48 56 14 73 10 102 109 15 146 140 31 159 2 126 52 160 131 33 124 88 69 134 147 9 105 21 104 133 157 80 122 150 98 39 141 49 137 95 75 18 135 79 153 65 36 4 45 129 20 164 155 116 145 50 6 144 7 96 68 27 37 11 165 54 81 149 66 82 97 59 29 5 158 148 142 132 110 12 64 35 24 70 60 47 28 63 19 161 57 38 30 103 136 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.43 10 0.5 11 0.5 12 0.5 13 -0.11 14 0.91 15 0.66 16 0.06 17 0.06 18 0.66 2 -0.9 3 -0.9 37 0.5 4 -0.57 5 -0.65 6 -0.57 7 -1.01 8 0.5 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 2 3 14 anion 3 5 6 18 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0442762100000001 > <PUBCHEM_MMFF94_ENERGY> 41.084 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.712 > <PUBCHEM_SHAPE_FINGERPRINT> 12553582 1 18269548343430779926 12644460 14 18412830200244374768 12707595 3 18263924349849311823 13533116 47 18335708243692547131 13583140 156 18268151036514316831 13955234 65 18408886265089249667 14178342 30 17898854822913205571 14252887 29 17676211294721483113 15422964 175 18051971420406698942 15842332 3 17845637270480766855 1813 80 18057330487572838086 18785283 64 18187643665309890944 20339313 130 18269838627237221038 20369508 70 18334856078456075887 20559304 39 18343022176942849740 20645477 70 18409726262298612799 20832881 197 18043814186916507819 21041028 32 18268423534540107820 21065201 7 16587742019658511043 21344244 78 18130774630208080625 21524375 3 17982727768829459164 2255824 54 18412829100780206822 23558518 356 17118872385007011692 23559900 14 17821450153695133677 23598291 2 17917139602340487901 298252 57 16915392223622280396 31174 14 18334570226722782254 3286 77 18114461154506416887 394222 165 18059579164712852680 458136 41 18189058757911909348 474 4 18196933494492211729 5104073 3 18408895036256331227 6049 1 17822283540448701405 7364860 26 18412826901952065108 7615 1 17703492377330043117 81228 2 17403721265177164148 81539 233 18337955721856736852 8272917 22 18412547630267313869 88987 49 15697707220596320413 9841814 1 18335703789120533554 > <PUBCHEM_SHAPE_MULTIPOLES> 330.23 8.35 3.33 1.24 15.05 1.24 0.16 -2.14 -1.62 -5.94 -0.83 0.03 -0.24 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 637.528 > <PUBCHEM_SHAPE_VOLUME> 200.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0062656 (O-Succinylcarnitine)
