Structure Database (LMSD)

Common Name
Cryptoxanthin 5,6-epoxide
Systematic Name
(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-β,β-caroten-3-ol
Synonyms
LM ID
LMPR01070711
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Capsicum annuum (#4072)
Magnoliopsida (#3398)
Carotenoid composition of yellow pepper during ripening: isolation of .beta.-cryptoxanthin 5,6-epoxide,
J. Agric. Food Chem, 1991

String Representations

InChiKey (Click to copy)
CMOLUFWHADIFGS-VESOQFFVSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+/t35-,39+,40-/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@@]2(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)/C=C/C1=C(C)CCCC1(C)C

Other Databases

CHEBI ID
91143
PubChem CID
23256985
Carotenoid ID
CA00400

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 654.66
Topological Polar Surface Area 32.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 11.65
Molar Refractivity 183.84

Admin

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