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Crocin III - analytical standard, ≥95%(HPLC), high purity , CAS No.55750-85-1

COA

Grade & Purity:

analytical standard

≥95%(HPLC)

Cas Number: 55750-85-1
PubChem CID: 10461942

In stock

Item Number

C770782

Grouped product items
SKU	Size	Availability	Price	Qty
C770782-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$741.90

Basic Description

Specifications & Purity	analytical standard, ≥95%(HPLC)
Storage Temp	Room temperature
Shipped In	Normal
Grade	analytical standard

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Prenol lipids
    - Subclass Diterpenoids

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Diterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Diterpenoids
Alternative Parents	Saccharolipids Long-chain fatty acids Disaccharides O-glycosyl compounds Fatty acid esters Heterocyclic fatty acids Hydroxy fatty acids Methyl-branched fatty acids Dicarboxylic acids and derivatives Unsaturated fatty acids Oxanes Enoate esters Secondary alcohols Polyols Acetals Carboxylic acids Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Diterpenoid - Saccharolipid - Long-chain fatty acid - Disaccharide - Glycosyl compound - O-glycosyl compound - Branched fatty acid - Fatty acid ester - Heterocyclic fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Dicarboxylic acid or derivatives - Fatty acyl - Unsaturated fatty acid - Oxane - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Polyol - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Carboxylic acid - Acetal - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxygen compound - Primary alcohol - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
External Descriptors	dicarboxylic acid monoester - disaccharide derivative - glycoside
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

Names and Identifiers

IUPAC Name	(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
INCHI	InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1
InChIKey	VULLCGFNYWDRHL-YJOFKXFJSA-N
Smiles	CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)O
Isomeric SMILES	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O
Alternate CAS	55750-85-1
PubChem CID	10461942

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	652.700 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	14
Exact Mass	652.273 Da
Monoisotopic Mass	652.273 Da
Topological Polar Surface Area	233.000 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1250.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	7
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	7
Covalently-Bonded Unit Count	1

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