Structure Database (LMSD)

Common Name
Cryptoxanthin diepoxide
Systematic Name
5,6:5',6'-Diepoxy-5,6,5',6'-tetrahydro-β,β-caroten-3-ol
Synonyms
LM ID
LMPR01070726
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
Nannochloropsis oculata (#43925)
Eustigmatophyceae (#5747)
The keto-carotenoids of two marine coccoid members of the Eustigmatophyceae,
Brit Phycol J, 1981
Diacronema lutheri (#2081491)
Carotenoids of Prymnesiophyceae (Haptophyceae),
Biochem Syst Ecol, 1977
Citrus reticulata (#85571)
Magnoliopsida (#3398)
Fruit Juice Carotenol Fatty Acid Esters and Carotenoids As Identified by Matrix-Assisted Laser Desorption Ionization (MALDI) Mass Spectrometry,
J. Agric. Food Chem., 1996

String Representations

InChiKey (Click to copy)
ONQKWANDXQNLEJ-CGYYJCQDSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-30(18-13-20-32(3)22-26-39-35(5,6)24-15-25-37(39,9)42-39)16-11-12-17-31(2)19-14-21-33(4)23-27-40-36(7,8)28-34(41)29-38(40,10)43-40/h11-14,16-23,26-27,34,41H,15,24-25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-22+,27-23+,30-16+,31-17+,32-20+,33-21+
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)/C=C/C12OC1(C)CCCC2(C)C

Other Databases

PubChem CID
14558488
Carotenoid ID
CA00411

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 4
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 653.73
Topological Polar Surface Area 45.29
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