Structure Database (LMSD)

Common Name
chi,psi-Carotene
Systematic Name
chi,psi-Carotene
Synonyms
LM ID
LMPR01070621
Formula
C40H52
Exact Mass
Calculate m/z
532.4069
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
Chromatiaceae (#1046)
Gammaproteobacteria (#1236)
Novel aromatic carotenoid derivatives from sulfur photosynthetic bacteria in sediments,
Tetrahedron Letts, 1997

String Representations

InChiKey (Click to copy)
WKDQYJFDVOVZMD-OHHJBUOSSA-N
InChi (Click to copy)
InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-29-40-30-28-37(8)38(9)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,29-27+,32-18+,33-19+,34-23+,35-24+,36-26+
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/C=C(\C)/CC/C=C(\C)/C)=CC=C1C

Other Databases

PubChem CID
12310828
Carotenoid ID
CA00677

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 1
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 640.34
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 12.33
Molar Refractivity 183.70

Admin

Created at
17th Nov 2021
Updated at
1st Dec 2021