EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:42418 - (N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FLAVIN-ADENINE DINUCLEOTIDE

Default Structure
ChEBI IDCHEBI:42418
ChEBI Name(N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FLAVIN-ADENINE DINUCLEOTIDE
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC30H43N9O16P2
Net Charge0
Average Mass847.669
Monoisotopic Mass847.23030
SMILES[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)O[C@]1([H])C([H])([H])O[P@@](=O)(O[H])O[P@@](=O)(O[H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])N1c2c([H])c(C([H])([H])[H])c(C([H])([H])[H])c([H])c2N2[C@@]3(C([H])([H])C([H])([H])[C@@]2([H])O[H])[C@@]1([H])N([H])C(=O)N([H])[C@]3([H])O[H]
InChIInChI=1S/C30H43N9O16P2/c1-12-5-14-15(6-13(12)2)39-19(42)3-4-30(39)27(35-29(47)36-28(30)46)37(14)7-16(40)21(43)17(41)8-52-56(48,49)55-57(50,51)53-9-18-22(44)23(45)26(54-18)38-11-34-20-24(31)32-10-33-25(20)38/h5-6,10-11,16-19,21-23,26-28,40-46H,3-4,7-9H2,1-2H3,(H,48,49)(H,50,51)(H2,31,32,33)(H2,35,36,47)/t16-,17+,18+,19+,21-,22+,23+,26+,27-,28+,30-/m0/s1
InChIKeyJIPQJEPHOHUOJG-VWUOBWNNSA-N
ChEBI Ontology
Outgoing Relation(s)
(N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FLAVIN-ADENINE DINUCLEOTIDE (CHEBI:42418) is a unclassifieds (CHEBI:27189)
Synonyms  Source
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3aS,4R,7aS)-1,4-dihydroxy-10,11-dimethyl-6-oxo-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)PDBeChem
(N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FLAVIN-ADENINE DINUCLEOTIDEPDBeChem
Manual XrefsDatabases
FCGPDBeChem