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
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
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
unclassified Chromatiaceae (#82569)
Gammaproteobacteria (#1236)
Novel aromatic carotenoid derivatives from sulfur photosynthetic bacteria in sediments,
Tetrahedron Letts, 1997

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
Hydrogen Bond Acceptors
logP 11.72
Molar Refractivity 181.82

Admin

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