Structure Database (LMSD)

Common Name
Triphasiaxanthin
Systematic Name
3'-Hydroxy-5,6-seco-β,β-carotene-5,6-dione
Synonyms
  • 3-Hydroxysemi-beta-carotenone
LM ID
LMPR01070879
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
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
Ceratozamia fuscoviridis (#1115353)
Cycadopsida (#3296)
Quantitative variations of individual carotenoids in relationship with the leaflet development of six species of the genus Ceratozamia (Cycads).,
J Plant Physiol, 2006
Pubmed ID: 16399003

String Representations

InChiKey (Click to copy)
DSSJLYAIYPLGLX-QQGJMDNJSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-30(18-13-20-32(3)23-25-37-34(5)28-36(42)29-40(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39(7,8)27-15-22-35(6)41/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
SMILES (Click to copy)
CC(=O)CCCC(C)(C)C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

Other Databases

PubChem CID
20056896
Carotenoid ID
CA00583

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 682.89
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 10.69
Molar Refractivity 186.28

Admin

Created at
17th Nov 2021
Updated at
20th Dec 2021