Structure Database (LMSD)

Common Name
(6S,6'S)-epsilon-Carotene
Systematic Name
(6S,6'S)-ε,ε-Carotene
Synonyms
LM ID
LMPR01070967
Formula
C40H56
Exact Mass
Calculate m/z
536.4382
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
Pelagococcus subviridis (#35679)
Pelagophyceae (#35675)
Carotenoids of the marine chrysophyte Pelagococcus subviridis,
Phytochemistry, 1989

String Representations

InChiKey (Click to copy)
QABFXOMOOYWZLZ-YBXBTWSUSA-N
InChi (Click to copy)
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-,38-/m1/s1
SMILES (Click to copy)
C1C(C)(C)[C@H](/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(C)=CCCC2(C)C)C(C)=CC1

Other Databases

PubChem CID
12358809
Carotenoid ID
CA00681

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 646.80
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 12.32
Molar Refractivity 181.25

Admin

Created at
17th Nov 2021
Updated at
6th Jan 2022