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Record Information
Version2.0
Created at2021-01-06 06:59:42 UTC
Updated at2021-07-15 17:37:05 UTC
NP-MRD IDNP0021717
Secondary Accession NumbersNone
Natural Product Identification
Common NameMerulinic acid C
Provided ByNPAtlasNPAtlas Logo
Description Merulinic acid C is found in Merulius and Phlebia tremellosa. Based on a literature review very few articles have been published on 6-((z)-heptadec-8-en-1-yl)salicylic acid.
Structure
Data?1624506916
Synonyms
ValueSource
6-((Z)-Heptadec-8-en-1-yl)salicylateGenerator
6-((Z)-Pentadec-8-en-1-yl)salicylateGenerator
Chemical FormulaC24H38O3
Average Mass374.5650 Da
Monoisotopic Mass374.28210 Da
IUPAC Name2-[(8Z)-heptadec-8-en-1-yl]-6-hydroxybenzoic acid
Traditional Name2-[(8Z)-heptadec-8-en-1-yl]-6-hydroxybenzoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC1=C(C(O)=O)C(O)=CC=C1
InChI Identifier
InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h9-10,17,19-20,25H,2-8,11-16,18H2,1H3,(H,26,27)/b10-9-
InChI KeyNRSDQEWAMHRTMK-KTKRTIGZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ginkgo bilobaKNApSAcK Database
MeruliusNPAtlas
Merulius tremellosusLOTUS Database
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 Properties
PropertyValueSource
logP8.51ALOGPS
logP9.24ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)2.64ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity115.07 m³·mol⁻¹ChemAxon
Polarizability46.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA012861
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00054828
Chemspider ID8560261
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10384819
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References