Structure Database (LMSD)

HO OH O OH
Common Name
Neochrome
Systematic Name
(3S,5R,6R,3'S,5'R,8'RS)-5',8'-Epoxy-6,7-didehydro-5,6,5',8'-tetrahydro-β,β-carotene-3,5,3'-triol
Synonyms
  • Trollichrome: Trollichrom
  • Neochrome b
  • all-trans-Neochrome
  • all-trans-Trollichrome
LM ID
LMPR01070727
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
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)
ZVKXPPXCNUMUOR-NLVFUJAPSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22-,32-,33-,34?,39+,40+/m0/s1
SMILES (Click to copy)

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Camellia sinensis (#4442)
Magnoliopsida (#3398)
A model for predicting black tea quality from the carotenoid and chlorophyll composition of fresh green tea leaf,
J Sci Food Agric, 1992
Fucus serratus (#87148)
Phaeophyceae (#2870)
Algal Carotenoids. XII. Chemical Reactions of Carotenoids with 2-Hydroxylated beta-Rings.,
Acta Chem Scand, 1974
Auxenochlorella pyrenoidosa (#3078)
Trebouxiophyceae (#75966)
Improved high performance liquid chromatographic method for determination of carotenoids in the microalga Chlorella pyrenoidosa.,
J Chromatogr A, 2006
Pubmed ID: 16298378

Other Databases

PubChem CID
14034168
Carotenoid ID
CA00415

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 672.24
Topological Polar Surface Area 71.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 10.15
Molar Refractivity 186.63

Admin

Created at
17th Nov 2021
Updated at
8th Dec 2021