Structure Database (LMSD)

Common Name
3,4,3'-Trihydroxy-alpha-carotene
Systematic Name
(3S,4R,3'S,6'R)-β,ε-Carotene-3,4,3'-triol
Synonyms
LM ID
LMPR01070911
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
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
Tetraselmis suecica (#270643)
Chlorodendrophyceae (#1524962)
Rapid extraction and high-performance liquid chromatography of chlorophylls and carotenoids from marine phytoplankton,
Journal Chromatog A, 1984

String Representations

InChiKey (Click to copy)
RDHCMKIXMMGSAD-VJYIVTJMSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37-38,41-43H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35+,37+,38-/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@H]2C(C)=C[C@@H](O)CC2(C)C)=C(C)[C@@H](O)[C@H]1O

Other Databases

PubChem CID
101038552
Carotenoid ID
CA00606

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 10.23
Molar Refractivity 187.03

Admin

Created at
17th Nov 2021
Updated at
23rd Dec 2021