Structure Database (LMSD)

HO OH
Common Name
Lactucaxanthin
Systematic Name
(3R,6R,3'R,6'R)-ε,ε-Carotene-3,3'-diol
Synonyms
  • Tunaxanthin F
LM ID
LMPR01070273
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
BIPAHAFBQLWRMC-SUOWZELTSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1
SMILES (Click to copy)
[C@H]1(/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](O)CC1(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lactuca sativa (#4236)
Magnoliopsida (#3398)
Lactucaxanthin, an e,e-carotene-3,3'-diol from Lactuca sativa,
Phytochemistry, 1981

Other Databases

KEGG ID
C08599
HMDB ID
HMDB0112256
CHEBI ID
6357
PubChem CID
5281242
Carotenoid ID
CA00682

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 664.38
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 10.83
Molar Refractivity 185.06

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Created at
-
Updated at
7th Feb 2024