Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 18:41:05 UTC
Update Date2022-08-31 06:17:31 UTC
Metabolite IDMMDBc0001012
Metabolite Identification
Common NameMassetolide H
DescriptionMassetolide H 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. Massetolide H is a moderately acidic compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC56H99N9O16
Average Mass1154.455
Monoisotopic Mass1153.720978144
IUPAC Name(4R)-4-{[(3S,6R,9S,12R,15S,18R,21R)-3-(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]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(3S)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}butanoic acid
Traditional Name(4R)-4-{[(2S)-2-{[(3S)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-{[(3S,6R,9S,12R,15S,18R,21R)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-18-isopropyl-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-3-(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)(CCCCCCCCC)CC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CCC(O)=O)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)OC1([H])C)C([H])(C)CC
InChI Identifier
InChI=1S/C56H99N9O16/c1-13-15-16-17-18-19-20-21-36(68)27-43(69)57-38(24-30(3)4)49(73)58-37(22-23-44(70)71)48(72)65-47-35(12)81-56(80)46(34(11)14-2)64-53(77)42(29-67)62-50(74)39(25-31(5)6)59-52(76)41(28-66)61-51(75)40(26-32(7)8)60-54(78)45(33(9)10)63-55(47)79/h30-42,45-47,66-68H,13-29H2,1-12H3,(H,57,69)(H,58,73)(H,59,76)(H,60,78)(H,61,75)(H,62,74)(H,63,79)(H,64,77)(H,65,72)(H,70,71)/t34?,35?,36-,37+,38-,39-,40-,41+,42+,45+,46-,47+/m0/s1
InChI KeyOXBVVUPTVONEJO-UOWMTLPVSA-N