Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:09:13 UTC
Update Date2022-08-31 06:25:53 UTC
Metabolite IDMMDBc0006703
Metabolite Identification
Common NameApratoxin A sulfoxide
DescriptionApratoxin A sulfoxide 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 Apratoxin A sulfoxide.
Structure
Synonyms
ValueSource
Apratoxin a sulphoxideGenerator
Molecular FormulaC45H69N5O9S
Average Mass856.13
Monoisotopic Mass855.481599996
IUPAC Name(2S,3S,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3,24-dihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29lambda4-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),23,25-triene-9,15,18,21,29-pentone
Traditional Name(2S,3S,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3,24-dihydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29lambda4-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0^{10,14}]triaconta-1(30),23,25-triene-9,15,18,21,29-pentone
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CC)[C@]1([H])N(C)C(=O)[C@]([H])(C)N(C)C(=O)[C@]([H])(CC2=CC=C(OC)C=C2)N=C(O)C(C)=C[C@@]2([H])CS(=O)C(=N2)[C@@]([H])(C)[C@@]([H])(O)C[C@]([H])(C)C[C@]([H])(OC(=O)[C@]2([H])CCCN2C1=O)C(C)(C)C
InChI Identifier
InChI=1S/C45H69N5O9S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)59-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-60(40)57)23-28(4)39(52)47-34(24-31-16-18-33(58-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-,60?/m0/s1
InChI KeyXQTNLJKLCLNKBG-QOAIAJRASA-N