Structure Database (LMSD)

Common Name
Pyrenoxanthin
Systematic Name
β,ε-Carotene-3,20,3'-tirol
Synonyms
LM ID
LMPR01070912
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422946
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
Auxenochlorella pyrenoidosa (#3078)
Trebouxiophyceae (#75966)
Carotenoids of Chlorella pyrenoidosa. Pyrenoxanthin, a new carotenoid,
J Org Chem, 1969

String Representations

InChiKey (Click to copy)
PJEBCMWOHPBCLB-SELDIHMDSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-29(15-12-16-30(2)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-18-34(28-41)19-13-17-31(3)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3/b11-10+,15-12+,19-13+,22-20+,23-21+,29-14+,30-16+,31-17+,34-18-
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/CO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(C)=CC(O)CC2(C)C)=C(C)CC1O

Other Databases

PubChem CID
171121041
Carotenoid ID
CA00618

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 673.17
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.23
Molar Refractivity 187.03

Admin

Created at
17th Nov 2021
Updated at
23rd Dec 2021