Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 10:06:57 UTC
Update Date2022-08-31 06:46:27 UTC
Metabolite IDMMDBc0020165
Metabolite Identification
Common NameMassetolide C
DescriptionMassetolide C 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 Massetolide C.
Structure
SynonymsNot Available
Molecular FormulaC57H101N9O16
Average Mass1168.482
Monoisotopic Mass1167.736628208
IUPAC Name(4R)-4-{[(3S,6R,9S,12R,15S,18R,21R)-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-{[(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)-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)(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(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)C([H])(C)CC
InChI Identifier
InChI=1S/C57H101N9O16/c1-13-16-17-18-19-20-21-22-37(69)28-44(70)58-39(25-31(4)5)50(74)59-38(23-24-45(71)72)49(73)66-48-36(12)82-57(81)47(35(11)15-3)65-54(78)43(30-68)63-51(75)40(26-32(6)7)60-53(77)42(29-67)62-52(76)41(27-33(8)9)61-55(79)46(34(10)14-2)64-56(48)80/h31-43,46-48,67-69H,13-30H2,1-12H3,(H,58,70)(H,59,74)(H,60,77)(H,61,79)(H,62,76)(H,63,75)(H,64,80)(H,65,78)(H,66,73)(H,71,72)/t34?,35?,36?,37-,38+,39-,40-,41-,42+,43+,46+,47-,48+/m0/s1
InChI KeyQLBHHKHBJWIIDN-LZLHUAFVSA-N