Toggle navigation
MCDB
Browse Metabolites
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About the Milk Composition Database
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
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 BMDB0000305 (Vitamin A)
445354 -OEChem-02282312443D 51 51 0 0 0 0 0 0 0999 V2000 8.2309 1.0896 1.4385 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 -0.7529 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8652 -0.0058 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7242 1.4800 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 0.0258 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 2.1131 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 1.3155 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 -2.1475 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 -0.9426 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 -0.7068 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 2.1331 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.1585 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -0.8224 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -2.2702 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 -0.1038 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 -0.5477 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 0.2624 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3345 -0.0870 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6815 -1.4939 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2495 0.8629 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 0.7566 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 -0.4394 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2944 -0.1331 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3496 1.6479 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7048 1.9667 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 3.1128 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 2.2521 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8695 -2.0780 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 -2.8411 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 -2.6130 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -1.4288 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 -1.5728 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 0.0123 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -1.7305 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 2.7968 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 1.5315 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 2.7639 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 0.8581 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -2.7136 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -2.8781 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -2.3789 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 0.9392 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -1.5740 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 1.2896 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 -2.2157 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7554 -1.6833 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -1.7140 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8939 1.8551 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1527 1.4805 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1286 -0.2276 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9099 0.4112 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 51 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 445354 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 9 2 20 26 15 19 18 16 13 14 7 3 4 29 12 6 11 10 25 24 22 8 28 5 30 23 17 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.29 21 0.42 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.14 51 0.4 6 0.14 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0006CBAA00000001 > <PUBCHEM_MMFF94_ENERGY> 47.6952 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18333731347460566496 11315181 36 17023188257646276295 12091667 2 18408886256298990854 12596602 18 17748823008465975992 12616971 3 16226343555040085879 13073987 5 18187079512807643010 13288520 33 8862940576693600807 13403585 85 18333732411816085269 13964095 4 11455895758300976746 14251764 18 17676206901465831332 14341114 176 18114750330195640711 14729087 3 18202561778903731344 14844126 61 17677063459578770771 14849402 71 17386580197029066716 14933364 13 18411421704965109972 15183329 4 13326856613035344236 15716309 27 14634870855600476864 17093844 174 18409165519815703345 17780758 139 17023190439901119753 17844677 252 18409175398182572284 17980427 23 17894922840662400911 18643901 69 10591753287019053105 18927931 339 18113627789623578271 19377110 9 17023176111769095880 19489759 90 17603867810142743785 20281389 69 18342455950662351336 21033648 29 18271513269657042976 21756936 100 18341604949504812878 23198884 109 14405185062464387101 23402539 116 18040436607597527743 23559900 14 17899718781560731639 2916195 48 18343017809372273986 328310 630 16486974059368672288 4073 2 18187091667444304370 5104073 3 18115308865044222394 5364581 5 18189902096010158656 59682541 35 18410582803568552025 9953998 17 18333452036725574809 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 20.86 2.07 1.11 37.99 0.01 0.36 6.34 6.39 -2.21 -0.45 -0.49 0.02 1.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 848.515 > <PUBCHEM_SHAPE_VOLUME> 252.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for BMDB0000305 (Vitamin A)