Structure Database (LMSD)

Common Name
Capsorubin
Systematic Name
(3S,5R,3'S,5'R)-3,3'-Dihydroxy-kappa,kappa-carotene-6,6'-dione
Synonyms
LM ID
LMPR01070048
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Capsicum annuum (#4072)
Magnoliopsida (#3398)
Carotenoids and related compounds. Part IX. The structures of capsanthin and capsorubin,
J Chem Soc, 1961

String Representations

InChiKey (Click to copy)
GVOIABOMXKDDGU-YUURSNASSA-N
InChi (Click to copy)
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 (Click to copy)
C(/C([C@]1(C)C[C@@H](O)CC1(C)C)=O)=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C([C@]1(C)C[C@@H](O)CC1(C)C)=O

Other Databases

Wikipedia
Capsorubin
KEGG ID
C08585
HMDB ID
HMDB0036924
CHEBI ID
3378
LIPIDBANK ID
VCA0046
PubChem CID
5281229
Cayman ID
35115
Carotenoid ID
CA00785

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 681.96
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.64
Molar Refractivity 186.02

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Created at
-
Updated at
26th Jan 2022