Structure Database (LMSD)

Common Name
Vitixanthin
Systematic Name
(6R)-19'-Ethanoyloxy-6-hydroxy-3-oxo-8',9'-didehydro-7',8',9',10'-tetrahydro-7'-apo-ε,psi-caroten-7'-oic acid
Synonyms
LM ID
LMPR01070603
Formula
C33H42O6
Exact Mass
Calculate m/z
534.29814
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
Cochlospermum vitifolium (#66675)
Magnoliopsida (#3398)
Vitixanthin and dihydrovitixanthin. New unusual 7'-apocarotenoic acids from Cochlospermum vitifolium,
Tetrahedron Letts, 1989

String Representations

InChiKey (Click to copy)
PXIAYYSYXOBGLA-IYHIIZRQSA-N
InChi (Click to copy)
InChI=1S/C33H42O6/c1-24(12-8-9-13-25(2)16-11-17-29(21-31(36)37)23-39-28(5)34)14-10-15-26(3)18-19-33(38)27(4)20-30(35)22-32(33,6)7/h8-16,18-21,38H,17,22-23H2,1-7H3,(H,36,37)/b9-8+,14-10+,16-11+,19-18+,24-12+,25-13+,26-15+,29-21-/t33-/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@](O)(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C/C(/COC(=O)C)=C/C(=O)O)C(C)=CC1=O

Other Databases

PubChem CID
162922967
Carotenoid ID
CA00875

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 588.16
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 7.26
Molar Refractivity 157.91

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Created at
17th Nov 2021
Updated at
30th Nov 2021