Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:57:27 UTC
Update Date2022-08-31 18:27:09 UTC
Metabolite IDMMDBc0031982
Metabolite Identification
Common Name3a,4b,7a-Trihydroxy-5b-cholanoic acid
DescriptionNULL
Structure
Synonyms
ValueSource
(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-selanylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-methylpentanoateGenerator
DeoxycholylleucineHMDB
Leu-DeoxychoHMDB
Leu-DCAHMDB
Leucodeoxycholic acidHMDB
LeucodeoxycholateHMDB
Molecular FormulaC19H35N5O6Se
Average Mass508.489
Monoisotopic Mass509.175256
IUPAC Name[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine
Traditional Name[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine
CAS Registry NumberNot Available
SMILES
[H]N[C@@H](CC(N)=O)C(=O)N[C@@H](C[SeH])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O
InChI Identifier
InChI=1S/C19H35N5O6Se/c1-9(2)5-12(17(27)23-13(19(29)30)6-10(3)4)22-18(28)14(8-31)24-16(26)11(20)7-15(21)25/h9-14,31H,5-8,20H2,1-4H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30)/t11-,12-,13-,14-/m0/s1
InChI KeyVOSSYQZSALYRPE-XUXIUFHCSA-N