Dataset

Pygenic acid C; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003152 contains the MS2 mass spectrum of Pygenic acid C with the InChIkey NFPZOORPDJBGME-LCRJMXSQSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H48O6/c1-16-9-12-30(25(35)36)14-13-27(4)18(21(30)17(16)2)7-8-20-28(27,5)11-10-19-26(3,15-31)23(33)22(32)24(34)29(19,20)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19+,20+,21+,22+,23-,24-,26-,27-,28-,29+,30+/m1/s1
SMILES [C@@H]1([C@H]([C@]([C@]2([C@]([C@@H]1O)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C(=O)O)[H])C)C)[H])C)[H])(C)CO)O)O
InChI Key NFPZOORPDJBGME-LCRJMXSQSA-N
Molecular Formula C30H48O6
Exact Mass 504.345 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003152
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MetadataPublished 2017-12-01
Related Molecule
  • (1S,2R,4aS,6aS,6aS,6bR,8aR,9S,10S,11R,12S,12aR,14bS)-10,11,12-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL4633390 ChEMBL
    ZINC000095919004 ZINC
    J1.199.569A Nikkaji
    SCHEMBL4451588 SureChEMBL
    69049736 PubChem
    The data in this table is sourced from UniChem at EBI.