Np mrd loader

Record Information
Version2.0
Created at2022-05-31 16:35:27 UTC
Updated at2022-05-31 16:35:27 UTC
NP-MRD IDNP0137831
Secondary Accession NumbersNone
Natural Product Identification
Common Name1beta-Hydroxyeuscaphic acid
Description1Beta-Hydroxyeuscaphic acid, also known as 1b-hydroxyeuscaphate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1beta-Hydroxyeuscaphic acid is found in Eriobotrya japonica and Sanguisorba officinalis. 1beta-Hydroxyeuscaphic acid was first documented in 2016 (PMID: 28901071). Based on a literature review a small amount of articles have been published on 1beta-Hydroxyeuscaphic acid (PMID: 30445715) (PMID: 28868863) (PMID: 26305695).
Structure
Thumb
Synonyms
ValueSource
1b-HydroxyeuscaphateGenerator
1b-Hydroxyeuscaphic acidGenerator
1beta-HydroxyeuscaphateGenerator
1Β-hydroxyeuscaphateGenerator
1Β-hydroxyeuscaphic acidGenerator
Chemical FormulaC30H48O6
Average Mass504.7080 Da
Monoisotopic Mass504.34509 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number120211-98-5
SMILES
[H][C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@]4([H])[C@@]3(C)CC[C@@]3([H])C(C)(C)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]43C)[C@]2([H])[C@]1(C)O)C(O)=O
InChI Identifier
InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,20+,21-,22-,23-,26-,27-,28+,29-,30+/m1/s1
InChI KeyVULLSLYDWNGNKZ-FYLGDIBQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Eriobotrya japonicaLOTUS Database
Sanguisorba officinalisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • 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 ID24715001
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14312996
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Dai HN, Ma GX, Zhou JM, Zhong XQ, Zhou YL, Lv GR, Wang YQ, Yuan JQ, Xu XD: [Triterpenoids from roots of Rosa laevigata]. Zhongguo Zhong Yao Za Zhi. 2016 Jun;41(12):2267-2272. doi: 10.4268/cjcmm20161216. [PubMed:28901071 ]
  2. Wu C, Yao M, Li W, Cui B, Dong H, Ren Y, Yang C, Gan C: Simultaneous Determination and Pharmacokinetics Study of Six Triterpenes in Rat Plasma by UHPLC-MS/MS after Oral Administration of Sanguisorba officinalis L. Extract. Molecules. 2018 Nov 15;23(11). pii: molecules23112980. doi: 10.3390/molecules23112980. [PubMed:30445715 ]
  3. Li QJ, Nan Y, Qin JJ, Yang Y, Hao XJ, Yang XS: [Chemical constituents from medical and edible plants of Rosa roxburghii]. Zhongguo Zhong Yao Za Zhi. 2016 Feb;41(3):451-455. doi: 10.4268/cjcmm20160316. [PubMed:28868863 ]
  4. Ono M, Yasuda S, Nishi K, Yamamoto K, Fuchizaki S, Higuchi S, Komatsu H, Okawa M, Kinjo J, Yoshimitsu H, Nohara T: Two new triterpenoids from the seeds of blackberry (Rubus fructicosus). Nat Prod Res. 2016;30(8):904-11. doi: 10.1080/14786419.2015.1076820. Epub 2015 Aug 25. [PubMed:26305695 ]