Lutein B/Calthaxanthin/3'-Epilutein

3’-表叶黄素

PHY-NP-04641 · Natural product research catalog

Catalog number	PHY-NP-04641
CAS number	52842-48-5
Molecular formula	C₄₀H₅₆O₂
Molecular weight	568.886 g/mol
Chemical class	Tetraterpenoids
Purity / assay	Confirmed in quotation and batch COA

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Product information

Lutein B/Calthaxanthin/3'-Epilutein is listed in the Tetraterpenoids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.

For research use only. Not for human or veterinary use, diagnosis or treatment.

Names & identifiers

IUPAC name	(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILES	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@H](CC2(C)C)O)C)/C)/C
InChIKey	KBPHJBAIARWVSC-IRHPOQNPSA-N
Subclass / scaffold	Carotenoids (C40, β-ε)
PubChem CID	10210008

Computed properties & structure classification

Exact mass (Da)	568.428	Predicted LogP	10.4033
Predicted TPSA (Å²)	40.46	H-bond donors	2
H-bond acceptors	2	Rotatable bonds	10
Ring count	2	Aromatic rings	0
Fraction Csp³	0.45	Synthetic accessibility score	4.96
QED score	0.203	Lipinski rule violations	2
NPClassifier pathway	Terpenoids	NPClassifier superclass	Carotenoids (C40)
NPClassifier class	Carotenoids (C40, β-ε)	Parent SMILES	CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
Parent formula	C₄₀H₅₆O₂	Parent molecular weight	568.886
Specified stereocenters	3	Unspecified stereocenters	0

Structure-derived values from the supplied dataset; not measured batch specifications or experimentally verified activity.

Reported natural occurrence

Main reported source	Caltha palustris
LOTUS / Wikidata species	Caltha palustris(驴蹄草)[1]；Polycitor proliferus[1]；Pyrus communis(西洋梨)[1]
Source families	Ranunculaceae[1]；Polycitoridae[1]；Rosaceae[1]
LOTUS species records	3
LOTUS reference records	3
COCONUT occurrence records	Baccharis obtusifolia；Caltha palustris；Carassius auratus；Cetraria australiensis；Cladonia sp.；Homo sapiens；Montezuma speciosissima；Paeonia officinalis；Polycitor proliferus；Potamon dehaari；Protousnea sp.；Pyrus communis；Rosa gallica officinalis；Rosa gallica var. officinalis；Rosa odorata var. pseudindica；Silurus asotus；Silurus microdorsalis；Sinningia aggregata
COCONUT organism records	18
COCONUT identifier	CNP0216202.5

Occurrence records are inherited from the supplied dataset. They do not establish manufacturing origin, batch traceability or independent literature verification. Taxonomic names may include synonyms.

Structure resources

Download structure · SDF ↓Download structure image ↓View PubChem record ↗

Structure files describe the catalog record. They are not COA, SDS or evidence of batch quality.

Documents & specifications

Certificate of analysis (COA)	Batch-specific document pending; not available in this preview
Safety data sheet (SDS)	Not yet published
Storage / solubility	Product-specific conditions to be confirmed
Shipping	Confirmed with the quotation

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