Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:10:44 UTC
Update Date2022-08-12 20:09:29 UTC
Metabolite IDMMDBc0055918
Metabolite Identification
Common Namediglucosyl-enterobactin
DescriptionSalmochelin S4, also known as diglucosyl-C-ent, belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety. Based on a literature review very few articles have been published on Salmochelin S4.
Structure
Synonyms
ValueSource
Diglucosyl-C-entMeSH
Molecular FormulaC42H47N3O25
Average Mass993.834
Monoisotopic Mass993.249864025
IUPAC NameN-[(3S,7S,11S)-11-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidic acid
Traditional NameN-[(3S,7S,11S)-11-[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-7-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C(O)C(O)=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)N=C(O)C3=C(O)C(O)=CC=C3)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1
InChI KeyNIGHGCIRXQBJIN-VUCKQUTDSA-N