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Showing NP-Card for (S)-6,8-dihydroxy-3-((R)-6-hydroxyheptyl)isochroman-7-carboxylic acid (NP0043081)

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Record Information
Version2.0
Created at2021-06-21 00:34:58 UTC
Updated at2026-02-07 12:01:14 UTC
NP-MRD IDNP0043081
Natural Product DOIhttps://doi.org/10.57994/5622
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-6,8-dihydroxy-3-((R)-6-hydroxyheptyl)isochroman-7-carboxylic acid
Provided ByJEOL DatabaseJEOL Logo
Description (S)-6,8-dihydroxy-3-((R)-6-hydroxyheptyl)isochroman-7-carboxylic acid was first documented in 2014 (PMID: 24456578). Based on a literature review very few articles have been published on CHEMBL3109312.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0043081 ((S)-6,8-dihydroxy-3-((R)-6-hydroxyheptyl)isochroman-7-carboxylic acid)

Not Available

3D MOL for NP0043081 ((S)-6,8-dihydroxy-3-((R)-6-hydroxyheptyl)isochroman-7-carboxylic acid)

Not Available

3D SDF for NP0043081 ((S)-6,8-dihydroxy-3-((R)-6-hydroxyheptyl)isochroman-7-carboxylic acid)

Not Available

3D-SDF for NP0043081 ((S)-6,8-dihydroxy-3-((R)-6-hydroxyheptyl)isochroman-7-carboxylic acid)

Not Available

PDB for NP0043081 ((S)-6,8-dihydroxy-3-((R)-6-hydroxyheptyl)isochroman-7-carboxylic acid)

Not Available

3D PDB for NP0043081 ((S)-6,8-dihydroxy-3-((R)-6-hydroxyheptyl)isochroman-7-carboxylic acid)

Not Available

SMILES for NP0043081 ((S)-6,8-dihydroxy-3-((R)-6-hydroxyheptyl)isochroman-7-carboxylic acid)

Not Available

INCHI for NP0043081 ((S)-6,8-dihydroxy-3-((R)-6-hydroxyheptyl)isochroman-7-carboxylic acid)

Not Available
View in JSmol
Synonyms
ValueSource
(3S)-6,8-Dihydroxy-3-[(6R)-6-hydroxyheptyl]-3,4-dihydro-1H-2-benzopyran-7-carboxylateGenerator
Chemical FormulaC17H24O6
Average Mass324.3730 Da
Monoisotopic Mass324.15729 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C17H24O6/c1-10(18)5-3-2-4-6-12-7-11-8-14(19)15(17(21)22)16(20)13(11)9-23-12/h8,10,12,18-20H,2-7,9H2,1H3,(H,21,22)/t10-,12+/m1/s1
InChI KeyZEGJDKBUPYCRTG-PWSUYJOCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700.0, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-07View Spectrum
1D NMR13C NMR Spectrum (1D, 175.0, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-07View Spectrum
Species
Species of Origin
Species NameSourceReference
Penicillium corylophilum
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted PropertiesNot Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID31129557
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76335681
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. McMullin DR, Nsiama TK, Miller JD: Isochromans and alpha-pyrones from Penicillium corylophilum. J Nat Prod. 2014 Feb 28;77(2):206-12. doi: 10.1021/np4005486. Epub 2014 Jan 23. [PubMed:24456578 ]
  2. McMullin, D. R., et al. (2014). McMullin, D. R., et al, J. Nat. Prod. 77, 206 (2014). J. Nat. Prod..
  3. DOI: 10.1021/np4005486
  4. PMID: 24456578