Structure Database (LMSD)

Common Name
Aurochrome
Systematic Name
5,8:5',8'-Diepoxy-5,8,5',8'-tetrahydro-β,β-carotene
Synonyms
LM ID
LMPR01070708
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
Status
Curated
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
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
Calendula officinalis (#41496)
Magnoliopsida (#3398)
Studies in carotenogenesis. 13. The carotenoids of the flower petals of Calendula officinalis.,
Biochem J, 1954
Pubmed ID: 13198857

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

Other Databases

PubChem CID
14192313
Carotenoid ID
CA00435

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