Structure Database (LMSD)

Common Name
Prenigroxanthin
Systematic Name
(all-E,3R,3'S,6'S)-β,γ-carotene-3,3',6'-tirol
Synonyms
LM ID
LMPR01070966
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
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)
‘Prenigroxanthin’ [(all-E,3R,3′S,6′S)-β,γ-carotene-3,3′,6′-triol], a novel carotenoid from red paprika (Capsicum annuum),
Tetrahedron Letts, 2001

String Representations

InChiKey (Click to copy)
DARXCJZXRPHHRN-SUXHJEBNSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-24,35-36,41-43H,6,25-28H2,1-5,7-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t35-,36-,40-/m1/s1
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@@]2(O)C(=C)C[C@@H](O)CC2(C)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
102376152
Carotenoid ID
CA01047

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 673.17
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.38
Molar Refractivity 187.10

Admin

Created at
17th Nov 2021
Updated at
6th Jan 2022