Structure Database (LMSD)

HO O O
Common Name
Cryptoxanthin 5,6,5',8'-diepoxide
Systematic Name
5,6:5',8'-Diepoxy-5,6,5',8'-tetrahydro-β,β-caroten-3-ol
Synonyms
LM ID
LMPR01070725
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
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)
RXRDUVZIGPRFRB-YLFACGADSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-29(18-13-19-31(3)22-25-40-37(7,8)27-33(41)28-39(40,10)43-40)16-11-12-17-30(2)20-14-21-32(4)34-26-35-36(5,6)23-15-24-38(35,9)42-34/h11-14,16-22,25-26,33-34,41H,15,23-24,27-28H2,1-10H3/b12-11+,18-13+,20-14+,25-22+,29-16+,30-17+,31-19+,32-21+
SMILES (Click to copy)
C1C(C)(C)C2(OC2(C)CC1O)/C=C/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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Citrus sinensis (#2711)
Magnoliopsida (#3398)
Carotenoids in juice of Shamouti orange,
J Food Sci, 1971

Other Databases

PubChem CID
131751047
Carotenoid ID
CA00438

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 4
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 653.73
Topological Polar Surface Area 44.06
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 11.43
Molar Refractivity 184.38

Admin

Created at
17th Nov 2021
Updated at
8th Dec 2021