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N1，N5，N10-Tri-p-coumaroylspermidine - ≥98%, high purity , CAS No.131086-78-7
Basic Description
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Cinnamic acids and derivatives
Subclass
Hydroxycinnamic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Coumaric acids and derivatives
Alternative Parents
Cinnamic acid amides Styrenes 1-hydroxy-2-unsubstituted benzenoids Tertiary carboxylic acid amides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Cinnamic acid amide - Coumaric acid or derivatives - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
External Descriptors
spermidine hydroxycinnamic acid conjugate
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
INCHI
InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11+,21-12+
InChIKey
PFDVWJCSCYDRMZ-AUCPOXKISA-N
Smiles
C1=CC(=CC=C1C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)O
Isomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC=C(C=C2)O)C(=O)/C=C/C3=CC=C(C=C3)O)O
Molecular Weight
583.67
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
583.700 g/mol
XLogP3
4.600
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
15
Exact Mass
583.268 Da
Monoisotopic Mass
583.268 Da
Topological Polar Surface Area
139.000 Ų
Heavy Atom Count
43
Formal Charge
0
Complexity
926.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
3
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
3
Covalently-Bonded Unit Count
1
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