Structure Database (LMSD)

Common Name
Semi-astacene
Systematic Name
3,3'-Dihydroxy-2,3-didehydro-β,β-carotene-4,4'-dione
Synonyms
LM ID
LMPR01070796
Formula
C40H50O4
Exact Mass
Calculate m/z
594.37091
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
unidentified (#32644)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
RXXKAJLYZUKPQH-QISQUURKSA-N
InChi (Click to copy)
InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-25,36,41-42H,26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
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(=O)C(O)CC2(C)C)=C(C)C(=O)C=1O

Other Databases

PubChem CID
87442765
Carotenoid ID
CA00548

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 674.04
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 9.88
Molar Refractivity 185.55

Admin

Created at
17th Nov 2021
Updated at
14th Dec 2021