Structure Database (LMSD)

Common Name
7,8,7',8'-Tetrahydrocapsorubin
Systematic Name
3,3'-Dihydroxy-7,8,7',8'-tetrahydro-kappa,kappa-carotene-6,6'-dione
Synonyms
LM ID
LMPR01071034
Formula
C40H60O4
Exact Mass
Calculate m/z
604.44916
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Capsicum annuum (#4072)
Magnoliopsida (#3398)
Red Pepper Carotenoids, The Carotenoids of Red Bell Peppers,
J Agric Food Chem, 1962

String Representations

InChiKey (Click to copy)
UGCDJESIWOSLNA-DZOMQWOFSA-N
InChi (Click to copy)
InChI=1S/C40H60O4/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/h11-20,33-34,41-42H,21-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1
SMILES (Click to copy)
C(CC([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(/CCC([C@]1(C)C[C@@H](O)CC1(C)C)=O)\C

Other Databases

PubChem CID
171119124
Carotenoid ID
CA00787

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 687.24
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 10.09
Molar Refractivity 186.21

Admin

Created at
17th Nov 2021
Updated at
8th Apr 2022