Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:13:21 UTC
Update Date2022-08-31 06:30:48 UTC
Metabolite IDMMDBc0009813
Metabolite Identification
Common NameLichenysin-G9a
Description2-[3,12,18-tris(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic 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. 2-[3,12,18-tris(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetic acid is a weakly acidic compound (based on its pKa).
Structure
Synonyms
ValueSource
2-[3,12,18-Tris(butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-6,15-bis(2-methylpropyl)-25-(9-methylundecyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetateGenerator
Molecular FormulaC54H96N8O12
Average Mass1049.406
Monoisotopic Mass1048.714770563
IUPAC Name2-[3,12,18-tris(butan-2-yl)-21-(2-carbamoylethyl)-6,15-bis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
Traditional Name[21-(2-carbamoylethyl)-6,15-bis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3,12,18-tris(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid
CAS Registry NumberNot Available
SMILES
CCC(C)CCCCCCCCC1CC(=O)NC(CCC(N)=O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC(O)=O)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)O1
InChI Identifier
InChI=1S/C54H96N8O12/c1-13-33(9)23-21-19-17-18-20-22-24-37-29-43(64)56-38(25-26-42(55)63)48(67)60-45(34(10)14-2)52(71)58-40(28-32(7)8)50(69)61-46(35(11)15-3)53(72)59-41(30-44(65)66)49(68)57-39(27-31(5)6)51(70)62-47(36(12)16-4)54(73)74-37/h31-41,45-47H,13-30H2,1-12H3,(H2,55,63)(H,56,64)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,70)(H,65,66)
InChI KeyIKZAEPXVDFABJH-UHFFFAOYSA-N