Structure Database (LMSD)

Common Name
3',4'-Didehydroisocryptoxanthin
Systematic Name
3',4'-Didehydro-β,β-caroten-4-ol
Synonyms
LM ID
LMPR01070633
Formula
C40H54O
Exact Mass
Calculate m/z
550.417465
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
Adonis aestivalis (#113211)
Magnoliopsida (#3398)
A study in scarlet: enzymes of ketocarotenoid biosynthesis in the flowers of Adonis aestivalis.,
Plant J, 2005
Pubmed ID: 15659105

String Representations

InChiKey (Click to copy)
SQSSCRYMQXZJHL-QQGJMDNJSA-N
InChi (Click to copy)
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-26,38,41H,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)
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/C2=C(C)C=CCC2(C)C)=C(C)C(O)C1

Other Databases

PubChem CID
11168835
Carotenoid ID
CA00370

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 652.95
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.64
Molar Refractivity 183.20

Admin

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