Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:24:57 UTC
Update Date2022-08-31 06:18:44 UTC
Metabolite IDMMDBc0001925
Metabolite Identification
Common NameMassetolide A
DescriptionMassetolide A 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 a significant number of articles have been published on Massetolide A.
Structure
SynonymsNot Available
Molecular FormulaC55H97N9O16
Average Mass1140.428
Monoisotopic Mass1139.705328079
IUPAC Name4-{[3,18-bis(butan-2-yl)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-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]-C-hydroxycarbonimidoyl}-4-[(2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene)amino]butanoic acid
Traditional Name4-[(2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-4-{[5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-3,18-bis(sec-butyl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-C-hydroxycarbonimidoyl}butanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CCCCCCC)CC(O)=NC([H])(CC(C)C)C(O)=NC([H])(CCC(O)=O)C(O)=NC1([H])C(O)=NC([H])(C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CO)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CO)C(O)=NC([H])(C(=O)OC1([H])C)C([H])(C)CC)C([H])(C)CC
InChI Identifier
InChI=1S/C55H97N9O16/c1-13-16-17-18-19-20-35(67)26-42(68)56-37(23-29(4)5)48(72)57-36(21-22-43(69)70)47(71)64-46-34(12)80-55(79)45(33(11)15-3)63-52(76)41(28-66)61-49(73)38(24-30(6)7)58-51(75)40(27-65)60-50(74)39(25-31(8)9)59-53(77)44(32(10)14-2)62-54(46)78/h29-41,44-46,65-67H,13-28H2,1-12H3,(H,56,68)(H,57,72)(H,58,75)(H,59,77)(H,60,74)(H,61,73)(H,62,78)(H,63,76)(H,64,71)(H,69,70)/t32?,33?,34?,35-,36?,37?,38?,39?,40?,41?,44?,45?,46?/m1/s1
InChI KeyJAYJEXYYCNLGOQ-FFHBUIIJSA-N