PhytoHub: Showing entry for Capsanthin

Capsanthin

Identification

PhytoHub ID

PHUB000346

Name

Capsanthin

Synonyms

Not Available

CAS Number

465-42-9

Average Mass

584.885

Monoisotopic Mass

584.422945663

Chemical Formula

C₄₀H₅₆O₃

IUPAC Name

paprika extract

InChI Key

VYIRVAXUEZSDNC-RDJLEWNRSA-N

InChI Identifier

InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1

SMILES

C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(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

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Calculated Properties

Solubility (ALOGPS): 6.77e-04 g/l
LogS (ALOGPS): -5.94
LogP (ALOGPS): 8.20
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 11
Polar Surface Area: 57.53
Refractivity: 194.96380000000005
Polarizability: 73.91177346124974
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -1.089718705187765
pKa (strongest acidic): 15.20725097551032

External Links

ChEBI: 3375
PubChem: 5281228
MetaboLights: MTBLC3375

Taxonomy

Family: Terpenoids
Class: Carotenoids
Sub-class: Not Available

Spectra

No spectra information available

Food Sources

	Name	Group
	Bell pepper (Capsicum annuum, mild varieties)	Vegetables, Fruit vegetables	Publications	Show
	Paprika	Herbs and Spices	Publications	Show

Metabolism

No metabolism information available

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Showing entry for Capsanthin