Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:38:26 UTC
Update Date2022-08-31 06:43:50 UTC
Metabolite IDMMDBc0018448
Metabolite Identification
Common NameBk-1229
Description(2S)-2-[(3S,6S,9S,15R,21R)-25-(2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl)-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9,15-bis[(C-hydroxycarbonimidoyl)methyl]-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond (2S)-2-[(3S,6S,9S,15R,21R)-25-(2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl)-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9,15-bis[(C-hydroxycarbonimidoyl)methyl]-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid is a moderately acidic compound (based on its pKa).
Structure
Synonyms
ValueSource
(2S)-2-[(3S,6S,9S,15R,21R)-25-(2,3-Dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl)-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9,15-bis[(C-hydroxycarbonimidoyl)methyl]-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidateGenerator
Molecular FormulaC52H83N11O23
Average Mass1230.29
Monoisotopic Mass1229.566327977
IUPAC Name(2S)-2-[(3S,6S,9S,15R,21R)-25-(2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl)-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9,15-bis[(C-hydroxycarbonimidoyl)methyl]-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid
Traditional Name(2S)-2-[(3S,6S,9S,15R,21R)-25-(2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl)-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9,15-bis(C-hydroxycarbonimidoylmethyl)-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid
CAS Registry NumberNot Available
SMILES
[H]C(O)(CC1([H])CC(O)=N[C@]([H])(CO)C(O)=NC([H])(C(O)=N[C@]([H])(CC(O)=N)C(O)=NCC(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N1)[C@]([H])(O)C(O)=N)C([H])(O)C1=CC=C(O)C=C1)C([H])(O)C([H])(CCCCCCCCCCC)O[C@@]1([H])OC[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C52H83N11O23/c1-2-3-4-5-6-7-8-9-10-11-33(86-52-44(77)42(75)32(68)23-85-52)41(74)31(67)16-25-17-36(71)59-29(21-64)48(81)62-38(40(73)24-12-14-26(66)15-13-24)51(84)60-27(18-34(53)69)46(79)56-20-37(72)58-28(19-35(54)70)47(80)61-30(22-65)49(82)63-39(50(83)57-25)43(76)45(55)78/h12-15,25,27-33,38-44,52,64-68,73-77H,2-11,16-23H2,1H3,(H2,53,69)(H2,54,70)(H2,55,78)(H,56,79)(H,57,83)(H,58,72)(H,59,71)(H,60,84)(H,61,80)(H,62,81)(H,63,82)/t25?,27-,28+,29-,30+,31?,32+,33?,38?,39+,40?,41?,42-,43+,44+,52-/m1/s1
InChI KeyWATGQJRVYCRUDS-TWEVVRIGSA-N