Np mrd loader

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Record Information
Version1.0
Created at2022-03-17 21:23:38 UTC
Updated at2022-03-17 21:23:38 UTC
NP-MRD IDNP0050122
Secondary Accession NumbersNone
Natural Product Identification
Common NameHistidine-betaxanthin
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC54H96O6
Average Mass841.3560 Da
Monoisotopic Mass840.72069 Da
IUPAC Name(2S)-2-(heptadecanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2S)-2-(heptadecanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,51H,4-6,8-9,11-15,17-18,20,22-23,26,28-50H2,1-3H3/b10-7-,19-16-,24-21-,27-25-/t51-/m0/s1
InChI KeyUQVNCTOQWNCEKB-WPEWBBDFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Beta vulgaris ssp. ciclaFooDB
OpuntiaFooDB
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
logP10.74ALOGPS
logP18.81ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity259.56 m³·mol⁻¹ChemAxon
Polarizability110.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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