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]

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
Rotatable Bonds 9
Van der Waals Molecular Volume 644.16
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 12.38
Molar Refractivity 181.30

Admin

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