Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:34:10 UTC
Update Date2022-08-31 06:31:40 UTC
Metabolite IDMMDBc0010354
Metabolite Identification
Common NameAspirochlorine
Descriptionaspirochlorin belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on aspirochlorin.
Structure
SynonymsNot Available
Molecular FormulaC12H9ClN2O5S2
Average Mass360.78
Monoisotopic Mass359.9641414
IUPAC Name(1S,9S,12S)-6-chloro-5,14-dihydroxy-15-methoxy-2-oxa-10,11-dithia-13,15-diazatetracyclo[10.2.2.0^{1,9}.0^{3,8}]hexadeca-3(8),4,6,13-tetraen-16-one
Traditional Name(1S,9S,12S)-6-chloro-5,14-dihydroxy-15-methoxy-2-oxa-10,11-dithia-13,15-diazatetracyclo[10.2.2.0^{1,9}.0^{3,8}]hexadeca-3(8),4,6,13-tetraen-16-one
CAS Registry NumberNot Available
SMILES
[H][C@@]12SS[C@]3([H])N=C(O)[C@@]1(OC1=C2C=C(Cl)C(O)=C1)N(OC)C3=O
InChI Identifier
InChI=1S/C12H9ClN2O5S2/c1-19-15-10(17)9-14-11(18)12(15)8(21-22-9)4-2-5(13)6(16)3-7(4)20-12/h2-3,8-9,16H,1H3,(H,14,18)/t8-,9-,12+/m0/s1
InChI KeyXMFSSFONDVHNFO-HOTUBEGUSA-N