Structure Database (LMSD)

Common Name
alpha-Cryptoxanthin
Systematic Name
(3'R,6'R)-β,ε-Caroten-3'-ol
Synonyms
LM ID
LMPR01070897
Formula
C40H56O
Exact Mass
Calculate m/z
552.433115
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
Capsicum annuum (#4072)
Magnoliopsida (#3398)
Carotenoid composition of yellow pepper during ripening: isolation of .beta.-cryptoxanthin 5,6-epoxide,
J. Agric. Food Chem, 1991
Ceramium rubrum (#35157)
Florideophyceae (#2806)
Carotenoids in red algae,
Phytochemistry, 1976

String Representations

InChiKey (Click to copy)
ORAKUVXRZWMARG-DWADUKLPSA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38?/m0/s1
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(C)=C[C@H](O)CC2(C)C)=C(C)CC1

Other Databases

KEGG ID
C15981
PubChem CID
23724629
Carotenoid ID
CA00593

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 655.59
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.72
Molar Refractivity 183.22

Admin

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