Safflower Yellow - 10mM in DMSO , CAS No.36338-96-2

CAS: 36338-96-2 Cat. No.: S423630 Molecular Weight: 910.78 PubChem CID: 135565560

GRADE & PURITY 10mM in DMSO

Synonyms

C.I. Natural Red 26 | DTXSID50897503 | CCG-270568 | EINECS 252-981-1 | Q419193 | Carthamine | Carthamus Red AP | CHEBI:80810 | SCHEMBL121899 | 4-CYCLOHEXENE-1,3-DIONE, 6-.BETA.-D-GLUCOPYRANOSYL-2-((3-.BETA.-D-GLUCOPYRANOSYL-2,3,4-TRIHYDROXY-5-(3-(4-HYDROX

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

C.I. Natural Red 26 | DTXSID50897503 | CCG-270568 | EINECS 252-981-1 | Q419193 | Carthamine | Carthamus Red AP | CHEBI:80810 | SCHEMBL121899 | 4-CYCLOHEXENE-1, 3-DIONE, 6-.BETA.-D-GLUCOPYRANOSYL-2-((3-.BETA.-D-GLUCOPYRANOSYL-2, 3, 4-TRIHYDROXY-5-(3-(4-HYDROX

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C=CC(=O)C2=C(C(C(=C(C2=O)C=C3C(=O)C(=C(C(C3=O)(C4C(C(C(C(O4)CO)O)O)O)O)O)C(=O)C=CC5=CC=C(C=C5)O)O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O
• IUPAC Name: (2Z,6S)-5,6-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3S)-2,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene]cyclohex-4-ene-1,3-dione
• InChIKey: WLYGSPLCNKYESI-RSUQVHIMSA-N
• INCHI: 1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C([C@@](C(=C(C2=O)/C=C\3/C(=O)C(=C([C@](C3=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)C(=O)/C=C/C5=CC=C(C=C5)O)O)([C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
• PubChem CID: 135565560
• Molecular Weight: 910.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycinnamic acids and derivatives
• Alternative Parents: C-glycosyl compounds Styrenes O-quinomethanes M-benzoquinones 1-hydroxy-2-unsubstituted benzenoids Cyclohexenones Oxanes Acyloins Monosaccharides Vinylogous acids Tertiary alcohols Acryloyl compounds Enones Secondary alcohols Polyols Oxacyclic compounds Dialkyl ethers Enols Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydroxycinnamic acid or derivatives - C-glycosyl compound - Glycosyl compound - M-benzoquinone - O-quinomethane - Quinomethane - Quinone - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexenone - Phenol - Acyloin - Monocyclic benzene moiety - Monosaccharide - Oxane - Benzenoid - Tertiary alcohol - Vinylogous acid - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - Cyclic ketone - Secondary alcohol - Ketone - Polyol - Organoheterocyclic compound - Oxacycle - Dialkyl ether - Ether - Enol - Primary alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. These are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
• External Descriptors: hydroxycinnamic acid

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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 910.800 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 15
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 11
• Exact Mass: 910.217 Da
• Monoisotopic Mass: 910.217 Da
• Topological Polar Surface Area: 407.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 2100.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• 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

References

1. Jianhua Liao, Chunyan Meng, Jun Cheng, Baoqing Liu, Yuzhi Shao.  (2025)  HSYA from safflower mitigates oxidative stress, inflammation, and apoptosis in liver ischemia-reperfusion injury.  XENOBIOTICA,      [PMID:40390551] [10.1080/00498254.2025.2507139]