Structure Database (LMSD)

Common Name
delta Carotene 1',2'-epoxide
Systematic Name
1',2'-Epoxy-1',2'-dihydro-ε,psi-carotene
Synonyms
LM ID
LMPR01070600
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
Solanum lycopersicum (#4081)
Magnoliopsida (#3398)
Carotene epoxides from the Delta tomato mutant,
Phytochemistry, 1975

String Representations

InChiKey (Click to copy)
CGHSLDCVYVQRJG-AACGPBLISA-N
InChi (Click to copy)
InChI=1S/C40H56O/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38-40(9,10)41-38)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-26,28,37-38H,16,27,29-30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+
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/C=C(\C)/CCC2OC2(C)C)C(C)=CC1

Other Databases

PubChem CID
171120010
Carotenoid ID
CA00304

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 655.59
Topological Polar Surface Area 12.53
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 12.41
Molar Refractivity 183.96

Admin

Created at
17th Nov 2021
Updated at
30th Nov 2021