Structure Database (LMSD)

Common Name
Isocarotene
Systematic Name
4',5'-Didehydro-4,5'-retro-ε,ε-carotene
Synonyms
LM ID
LMPR01070968
Formula
C40H54
Exact Mass
Calculate m/z
534.42255
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]

Biological Context

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Protousnea (#2640111)
Lecanoromycetes (#147547)
Carotenoids in representatives of the Protousnea (Parmeliaceae), endemic genus from South America,
Feddes Repertorium, 2005

String Representations

InChiKey (Click to copy)
RRMHVWZOQSOJEK-WFVYOHTHSA-N
InChi (Click to copy)
InChI=1S/C40H54/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/h11-14,17-28H,15-16,29-30H2,1-10H3/b17-11+,18-12+,21-13+,22-14+,31-19+,32-20+,33-25+,34-26+,37-27-,38-28-
SMILES (Click to copy)
C1=C(C)/C(=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C2\C(C)(C)CCC=C\2C)/C(C)(C)CC1

Other Databases

PubChem CID
101188603
Carotenoid ID
CA00316

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 644.16
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 12.38
Molar Refractivity 181.30

Admin

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