Structure Database (LMSD)

Common Name
Cryptoflavin
Systematic Name
(3S,5R,8S)-5,8-Epoxy-5,8-dihydro-β,β-caroten-3-ol
Synonyms
LM ID
LMPR01070710
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
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
Protousnea (#235511)
Lecanoromycetes (#147547)
Carotenoids in representatives of the Protousnea (Parmeliaceae), endemic genus from South America,
Feddes Repertorium, 2005
Averrhoa carambola (#28974)
Magnoliopsida (#3398)
Carotenoids of the fruit of Averrhoa carambola,
Phytochemistry, 1983

String Representations

InChiKey (Click to copy)
DCWLOCNJVDYFMA-TWQKQLNXSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-29(18-13-19-31(3)23-24-35-32(4)22-15-25-38(35,6)7)16-11-12-17-30(2)20-14-21-33(5)36-26-37-39(8,9)27-34(41)28-40(37,10)42-36/h11-14,16-21,23-24,26,34,36,41H,15,22,25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+/t34-,36-,40+/m0/s1
SMILES (Click to copy)
C1C(C)(C)C2=C[C@H](O[C@]2(C)C[C@H]1O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

Other Databases

PubChem CID
15847405
Carotenoid ID
CA00401

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 3
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 654.66
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.65
Molar Refractivity 183.84

Admin

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