Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:11:57 UTC
Updated at2024-09-11 23:11:57 UTC
NP-MRD IDNP0339715
Secondary Accession NumbersNone
Natural Product Identification
Common Name71-hydroxychlorophyllide a
Description Based on a literature review very few articles have been published on 71-hydroxychlorophyllide a.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC35H35MgN4O6
Average Mass631.9930 Da
Monoisotopic Mass631.24125 Da
IUPAC Name3-[17-ethenyl-12-ethyl-13-(hydroxymethyl)-5-(methoxycarbonyl)-8,18,22-trimethyl-6-oxo-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaen-23-yl]propanoate
Traditional Name3-[17-ethenyl-12-ethyl-13-(hydroxymethyl)-5-(methoxycarbonyl)-8,18,22-trimethyl-6-oxo-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaen-23-yl]propanoate
CAS Registry NumberNot Available
SMILES
CCC1=C(CO)C2=CC3=C(C=C)C(C)=C4C=C5C(C)C(CCC([O-])=O)C6=[NH]5[Mg]5(N34)N3C(=CC1=[NH]25)C(C)=C1C(=O)C(C(=O)OC)C6=C31
InChI Identifier
InChI=1/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,40H,1,8-10,14H2,2-6H3,(H3,36,37,38,39,41,42,43);/p-1
InChI KeyPMESTFXMODWVPY-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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 Properties
PropertyValueSource
logP-3.2ChemAxon
pKa (Strongest Acidic)3.6ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area164.19 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity200.72 m³·mol⁻¹ChemAxon
Polarizability71.57 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available