Structure Database (LMSD)

Common Name
1,2-Dihydroxyphytofluene
Systematic Name
1,2,7,8,11,12,7',8'-Octahydro-psi,psi-carotene-1,2-diol
Synonyms
LM ID
LMPR01070437
Formula
C40H64O2
Exact Mass
Calculate m/z
576.49063
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
LYGOWMNSQUUWMI-NOASVPEQSA-N
InChi (Click to copy)
InChI=1S/C40H64O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14,18-20,22,24-26,29,39,41-42H,13,15-17,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+
SMILES (Click to copy)
C(=C(/C)\CCC(O)C(C)(C)O)/CC/C(/C)=C/CC/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Buckleyzyma aurantiaca (#91979)
Cystobasidiomycetes (#432005)
Imported from Carotenoids DB http://carotenoiddb.jp/

Other Databases

PubChem CID
87443987
Carotenoid ID
CA00141

Calculated Physicochemical Properties

Heavy Atoms 42
Rings
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 694.38
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 12.35
Molar Refractivity 189.75

Admin

Created at
17th Nov 2021
Updated at
22nd Nov 2021