Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 04:52:41 UTC
Update Date2022-08-31 06:36:30 UTC
Metabolite IDMMDBc0013607
Metabolite Identification
Common NamePseudodesmin A
Description(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-butan-2-yl]-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}pentanediimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on (2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-butan-2-yl]-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}pentanediimidic acid.
Structure
Synonyms
ValueSource
(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-Butan-2-yl]-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}pentanediimidateGenerator
Molecular FormulaC54H96N10O15
Average Mass1125.417
Monoisotopic Mass1124.705662431
IUPAC Name(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-butan-2-yl]-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}pentanediimidic acid
Traditional Name(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-butan-2-yl]-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-18-isopropyl-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}pentanediimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CCCCCCC)CC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CCC(O)=N)C(O)=N[C@@]1([H])C(O)=N[C@]([H])(C(C)C)C(O)=N[C@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@]([H])(C(=O)O[C@]1([H])C)[C@@]([H])(C)CC
InChI Identifier
InChI=1S/C54H96N10O15/c1-13-15-16-17-18-19-34(67)25-42(69)56-36(22-28(3)4)47(71)57-35(20-21-41(55)68)46(70)64-45-33(12)79-54(78)44(32(11)14-2)63-51(75)40(27-66)61-48(72)37(23-29(5)6)58-50(74)39(26-65)60-49(73)38(24-30(7)8)59-52(76)43(31(9)10)62-53(45)77/h28-40,43-45,65-67H,13-27H2,1-12H3,(H2,55,68)(H,56,69)(H,57,71)(H,58,74)(H,59,76)(H,60,73)(H,61,72)(H,62,77)(H,63,75)(H,64,70)/t32-,33+,34+,35+,36-,37-,38+,39+,40+,43+,44-,45+/m0/s1
InChI KeySBKWAHPUHRUGMG-YCDXGENYSA-N