Structure Database (LMSD)

Common Name
5,6-Diepilatoxanthin
Systematic Name
(3S,5S,6S,3'S,5'R,6'S)-5',6'-Epoxy-5,6,5',6'-tetrahydro-β,β-carotene-3,5,6,3'-tetrol
Synonyms
LM ID
LMPR01070744
Formula
C40H58O5
Exact Mass
Calculate m/z
618.428425
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)
Isolation of Carotenoids with 3,5,6-Trihydroxy-5,6-dihydro-β-end Groups from Red Paprika (Capsicum annuum),
Helv Chim Acta, 2005

String Representations

InChiKey (Click to copy)
IHFACKVTKFGBBA-AEQAXKLNSA-N
InChi (Click to copy)
InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)45-40/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37-,38+,39-,40-/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@@](O)(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@@](C)(O)C[C@H]1O

Other Databases

PubChem CID
102507351
Carotenoid ID
CA00425

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 683.67
Topological Polar Surface Area 93.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 9.64
Molar Refractivity 189.64

Admin

Created at
17th Nov 2021
Updated at
10th Dec 2021