Structure Database (LMSD)

Common Name
Foliachrome
Systematic Name
5,8-Epoxy-5,8-dihydro-β,ε-carotene-3,3',6'-triol
Synonyms
LM ID
LMPR01070926
Formula
C40H56O4
Exact Mass
Calculate m/z
600.417861
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
Capsicum annuum (#4072)
Magnoliopsida (#3398)
Investigations of carotenoid pigments. III. Pigments of the yellow paprika

String Representations

InChiKey (Click to copy)
CDQSVJNQVDTHSI-OMSIYMKDSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40(43)32(5)23-33(41)26-38(40,8)9)15-11-12-16-29(2)19-14-20-31(4)35-24-36-37(6,7)25-34(42)27-39(36,10)44-35/h11-24,33-35,41-43H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+
SMILES (Click to copy)
C1C(C)(C)C2=CC(OC2(C)CC1O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1(O)C(C)=CC(O)CC1(C)C

Other Databases

PubChem CID
12444541
Carotenoid ID
CA00631

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 672.24
Topological Polar Surface Area 71.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 10.16
Molar Refractivity 187.64

Admin

Created at
17th Nov 2021
Updated at
5th Jan 2022