Structure Database (LMSD)

HO O
Common Name
Cryptoxanthin 5',8'-epoxide
Systematic Name
5',8'-Epoxy-5',8'-dihydro-β,β-caroten-3-ol
Synonyms
LM ID
LMPR01070713
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
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)
WEJIOGMJJWSQFC-NNAJIMERSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+
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)/C2OC3(C)C(C(C)(C)CCC3)=C2)=C(C)CC1O

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unidentified (#32644)
Imported from Carotenoids DB http://carotenoiddb.jp/

Other Databases

CHEBI ID
176090
PubChem CID
5376350
Carotenoid ID
CA00434

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 3
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 654.66
Topological Polar Surface Area 31.53
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