Np mrd loader

Record Information
Version2.0
Created at2022-12-23 04:01:49 UTC
Updated at2024-09-03 04:15:32 UTC
NP-MRD IDNP0331365
Natural Product DOIhttps://doi.org/10.57994/0303
Secondary Accession NumbersNone
Natural Product Identification
Common Name5‴,6‴-Cryptoporic Acid G Dimethyl Ester
Description5''',6'''-Cryptoporic acid G dimethyl ester belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on 5''',6'''-cryptoporic acid G dimethyl ester.
Structure
Thumb
Synonyms
ValueSource
5''',6'''-cryptopate g dimethyl esterGenerator
5''',6'''-cryptopic acid g dimethyl esterGenerator
Chemical FormulaC46H70O15
Average Mass863.0510 Da
Monoisotopic Mass862.47147 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12CCC(=C)[C@H](CO[C@H]([C@H](CC(O)=O)C(=O)OC[C@]3(C)CCC[C@]4(C)[C@@H](CO[C@H]([C@H](CC(=O)OC)C(=O)OC)C(=O)OC)C(=C)CC[C@@]34[H])C(=O)OC)[C@@]1(C)CCC[C@@]2(C)CO
InChI Identifier
InChI=1S/C46H70O15/c1-27-13-15-33-43(3,25-47)17-11-19-45(33,5)31(27)23-59-37(41(53)57-9)29(21-35(48)49)40(52)61-26-44(4)18-12-20-46(6)32(28(2)14-16-34(44)46)24-60-38(42(54)58-10)30(39(51)56-8)22-36(50)55-7/h29-34,37-38,47H,1-2,11-26H2,3-10H3,(H,48,49)/t29-,30-,31-,32-,33-,34-,37+,38+,43-,44-,45+,46+/m0/s1
InChI KeyGROZBHGPTPDFGC-GPRNLTOWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassHexacarboxylic acids and derivatives
Direct ParentHexacarboxylic acids and derivatives
Alternative Parents
Substituents
  • Hexacarboxylic acid or derivatives
  • Fatty acid methyl ester
  • Fatty acid ester
  • Fatty acyl
  • Monosaccharide
  • Methyl ester
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound154585433
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References