Structure Database (LMSD)

Common Name
Anhydroprasinoxanthin
Systematic Name
(3S,6R,6'S)-3,6-Dihydroxy-2',3'-didehydro-7,8-dihydro-γ,ε-caroten-8-one
Synonyms
LM ID
LMPR01070981
Formula
C40H54O3
Exact Mass
Calculate m/z
582.407295
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
Mantoniella squamata (#13608)
Mamiellophyceae (#1035538)
Additional carotenoid prototype representatives and a general chemosystematic evaluation of carotenoids in prasinophyceae (chlorophyta),
Phytochemistry, 1997

String Representations

InChiKey (Click to copy)
NIHNIMGOYVRMKW-PRCBNDTESA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-29(18-13-19-31(3)23-24-36-32(4)22-15-25-38(36,7)8)16-11-12-17-30(2)20-14-21-33(5)37(42)28-40(43)34(6)26-35(41)27-39(40,9)10/h11-25,35-36,41,43H,6,26-28H2,1-5,7-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+/t35-,36+,40+/m1/s1
SMILES (Click to copy)
C1C(C)(C)[C@](O)(CC(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(C)=CC=CC2(C)C)C(=C)C[C@H]1O

Other Databases

PubChem CID
21773684
Carotenoid ID
CA00703

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 670.53
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.16
Molar Refractivity 185.52

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Created at
17th Nov 2021
Updated at
10th Jan 2022