Structure Database (LMSD)

Common Name
Lutein 3-acetate
Systematic Name
(3R,3'R,6'R)-3-Ethanoyloxy-β,ε-Carotene-3,3'-diol
Synonyms
LM ID
LMPR01070946
Formula
C42H58O3
Exact Mass
Calculate m/z
610.438595
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
Oryza sativa (#4530)
Magnoliopsida (#3398)
A novel carotenoid derivative, lutein 3-acetate, accumulates in senescent leaves of rice.,
Plant Cell Physiol, 2009
Pubmed ID: 19561331

String Representations

InChiKey (Click to copy)
DPRVOPNEXZNBGX-UNJNJUTFSA-N
InChi (Click to copy)
InChI=1S/C42H58O3/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(44)28-41(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(45-36(7)43)29-42(40,10)11/h12-26,37-39,44H,27-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t37-,38+,39-/m0/s1
SMILES (Click to copy)
C1C(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@H]2C(C)=C[C@H](O)CC2(C)C)=C(C)C[C@H]1OC(=O)C

Other Databases

PubChem CID
11284954
Carotenoid ID
CA00947

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 705.13
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 11.55
Molar Refractivity 194.67

Admin

Created at
17th Nov 2021
Updated at
5th Jan 2022