Structure Database (LMSD)

Common Name
Cryptochrome
Systematic Name
5,8:5',8'-Diepoxy-5,8,5',8'-tetrahydro-β,β-caroten-3-ol
Synonyms
LM ID
LMPR01070724
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
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
Averrhoa carambola (#28974)
Magnoliopsida (#3398)
Carotenoids of the fruit of Averrhoa carambola,
Phytochemistry, 1983

String Representations

InChiKey (Click to copy)
KCYOZNARADAZIZ-CWBQGUJCSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+
SMILES (Click to copy)
C1C(C)(C)C2=CC(OC2(C)CC1O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C1OC2(C)C(C(C)(C)CCC2)=C1

Other Databases

PubChem CID
5375760
Carotenoid ID
CA00412

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 4
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 653.73
Topological Polar Surface Area 42.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 11.43
Molar Refractivity 184.38

Admin

Created at
17th Nov 2021
Updated at
3rd Dec 2021