Structure Database (LMSD)

Common Name
Renierapurpurin
Systematic Name
chi,chi-Carotene
Synonyms
LM ID
LMPR01071047
Formula
C40H48
Exact Mass
Calculate m/z
528.3756
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 Chromatiaceae (#82569)
Gammaproteobacteria (#1236)
Novel aromatic carotenoid derivatives from sulfur photosynthetic bacteria in sediments,
Tetrahedron Letts, 1997
Picosynechococcus sp. PCC 7002 (#32049)
Cyanophyceae (#3028117)
Synechoxanthin, an aromatic C40 xanthophyll that is a major carotenoid in the cyanobacterium Synechococcus sp. PCC 7002.,
J Nat Prod, 2008
Pubmed ID: 18715035

String Representations

InChiKey (Click to copy)
UKQDELXQDGFRFW-RIRRTMASSA-N
InChi (Click to copy)
InChI=1S/C40H48/c1-29(17-13-19-31(3)21-25-39-27-23-33(5)35(7)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-26-40-28-24-34(6)36(8)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+
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=C/C2=CC=C(C)C(C)=C2C)=CC=C1C

Other Databases

PubChem CID
12560031
Carotenoid ID
CA00778

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 614.44
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 11.72
Molar Refractivity 181.82

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022