PhytoHub: Showing entry for Capsorubin

Capsorubin

Identification

PhytoHub ID

PHUB000347

Name

Capsorubin

Synonyms

Not Available

CAS Number

470-38-2

Average Mass

600.884

Monoisotopic Mass

600.417860283

Chemical Formula

C₄₀H₅₆O₄

IUPAC Name

capsorubin

InChI Key

GVOIABOMXKDDGU-YUURSNASSA-N

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/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/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C

Structure

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

Calculated Properties

Solubility (ALOGPS): 7.28e-04 g/l
LogS (ALOGPS): -5.92
LogP (ALOGPS): 7.43
Hydrogen Acceptors: 4
Hydrogen Donors: 2
Rotatable Bond Count: 12
Polar Surface Area: 74.6
Refractivity: 194.97680000000005
Polarizability: 74.41533369010953
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.708148423311787
pKa (strongest acidic): 14.906220979846335

External Links

ChEBI: 3378
PubChem: 5281229
FooDB (Compounds): FDB015893

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 Capsorubin