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

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
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Taxonomy

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

Metabolism

No metabolism information available

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