Structure Database (LMSD)
Common Name
Aurochrome
Systematic Name
5,8:5',8'-Diepoxy-5,8,5',8'-tetrahydro-β,β-carotene
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Aurochrome
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JLFOTJPFBATTLK-HEQCMDTNSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-29(19-13-21-31(3)33-27-35-37(5,6)23-15-25-39(35,9)41-33)17-11-12-18-30(2)20-14-22-32(4)34-28-36-38(7,8)24-16-26-40(36,10)42-34/h11-14,17-22,27-28,33-34H,15-16,23-26H2,1-10H3/b12-11+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+
SMILES (Click to copy)
C1C(C)(C)C2=CC(OC2(C)CC1)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C1OC2(C)C(C(C)(C)CCC2)=C1
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Camellia sinensis
(#4442)
Magnoliopsida
(#3398)
A model for predicting black tea quality from the carotenoid and chlorophyll composition of fresh green tea leaf,
J Sci Food Agric, 1992
J Sci Food Agric, 1992
Calendula officinalis
(#41496)
Magnoliopsida
(#3398)
Studies in carotenogenesis. 13. The carotenoids of the flower petals of Calendula officinalis.,
Biochem J, 1954
Biochem J, 1954
Pubmed ID:
13198857
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
4
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
644.94
Topological Polar Surface Area
22.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors
2
logP
12.17
Molar Refractivity
182.48
Admin
Created at
17th Nov 2021
Updated at
2nd Dec 2021