Dataset

caldarchaetidyl-myo-inositol; FAB-B; MS

This MassBank record with Accession MSBNK-UOEH-UO000034 contains the MS mass spectrum of caldarchaetidyl-myo-inositol with the InChIkey KRXACJADFVOWSP-JXSNWTBHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C92H183O14P/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-101-66-85(65-93)103-63-59-83(15)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-102-67-86(68-105-107(99,100)106-92-90(97)88(95)87(94)89(96)91(92)98)104-64-60-84(16)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-77(9)45-21-37-69/h69-98H,17-68H2,1-16H3,(H,99,100)/t69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87-,88-,89-,90+,91-,92-/m0/s1
SMILES CC2CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO[P](O)(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCC2
InChI Key KRXACJADFVOWSP-JXSNWTBHSA-N
Molecular Formula C92H183O14P
Exact Mass 1543.335 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UOEH-UO000034
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • nfdi4chem-mol40049(Unknown Molecule)
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID101363614 comptox
    The data in this table is sourced from UniChem at EBI.