Structure Database (LMSD)

Common Name
Mimulaxanthin
Systematic Name
(3S,5R,6R,3'S,5'R,6'R)-6,7,6',7'-Tetradehydro-5,6,5',6'-tetrahydro-β,β-carotene-3,5,3',5'-tetrol
Synonyms
LM ID
LMPR01070669
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
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
Erythranthe guttata (#4155)
Magnoliopsida (#3398)
Mimulaxanthin—a new allenic xanthophyll from the petals of Mimulus guttatus,
Phytochemistry, 1972

String Representations

InChiKey (Click to copy)
GBFUJSDSAPGLBF-CZYYQPAOSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)27-39(35,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-36-38(7,8)26-34(42)28-40(36,10)44/h11-22,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t23-,24-,33-,34-,39+,40+/m0/s1
SMILES (Click to copy)

Other Databases

PubChem CID
15126491
Carotenoid ID
CA00349

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 681.96
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 9.61
Molar Refractivity 186.98

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021