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Showing NP-Card for Santinol D (NP0043966)

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Record Information
Version2.0
Created at2021-06-22 17:43:10 UTC
Updated at2026-02-28 00:00:24 UTC
NP-MRD IDNP0043966
Natural Product DOIhttps://doi.org/10.57994/8349
Secondary Accession NumbersNone
Natural Product Identification
Common NameSantinol D
Description(2S)-1-[(2,4-dimethyl-3-oxoheptanoyl)oxy]-3-{[(2Z)-2-methylbut-2-enoyl]oxy}propan-2-yl dodecanoate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Santinol D is found in Helichrysum italicum subsp. Microphyllum. Santinol D was first documented in 2013 (PMID: 23265253). Based on a literature review very few articles have been published on (2S)-1-[(2,4-dimethyl-3-oxoheptanoyl)oxy]-3-{[(2Z)-2-methylbut-2-enoyl]oxy}propan-2-yl dodecanoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0043966 (Santinol D)

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3D MOL for NP0043966 (Santinol D)

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3D SDF for NP0043966 (Santinol D)

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3D-SDF for NP0043966 (Santinol D)

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PDB for NP0043966 (Santinol D)

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3D PDB for NP0043966 (Santinol D)

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SMILES for NP0043966 (Santinol D)

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INCHI for NP0043966 (Santinol D)

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View in JSmol
Synonyms
ValueSource
(2S)-1-[(2,4-Dimethyl-3-oxoheptanoyl)oxy]-3-{[(2Z)-2-methylbut-2-enoyl]oxy}propan-2-yl dodecanoic acidGenerator
Chemical FormulaC29H50O7
Average Mass510.7120 Da
Monoisotopic Mass510.35565 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESNot Available
InChI Identifier
InChI=1S/C29H50O7/c1-7-10-11-12-13-14-15-16-17-19-26(30)36-25(20-34-28(32)22(4)9-3)21-35-29(33)24(6)27(31)23(5)18-8-2/h9,23-25H,7-8,10-21H2,1-6H3/b22-9-/t23?,24?,25-/m1/s1
InChI KeyIFZUBZKMSQEICZ-AGQXUDAWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
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Chemical Shift Submissions
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Species
Species of Origin
Species NameSourceReference
Helichrysum italicum subsp. Microphyllum
Helichrysum italicum subsp. Microphyllum
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Beta-keto acid
  • Fatty acid ester
  • Keto acid
  • Fatty acyl
  • 1,3-dicarbonyl compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Ketone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 PropertiesNot Available
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 Compound71659133
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Taglialatela-Scafati O, Pollastro F, Chianese G, Minassi A, Gibbons S, Arunotayanun W, Mabebie B, Ballero M, Appendino G: Antimicrobial phenolics and unusual glycerides from Helichrysum italicum subsp. microphyllum. J Nat Prod. 2013 Mar 22;76(3):346-53. doi: 10.1021/np3007149. Epub 2012 Dec 24. [PubMed:23265253 ]
  2. DOI: 10.1021/np3007149
  3. PMID: 23265253