Structure Database (LMSD)

Common Name
Hexadehydro-beta-caroten-3-ol
Systematic Name
(3R)-7,8,3',4',7',8'-Hexahydro-β,β-carotene-3-ol
Synonyms
LM ID
LMPR01070630
Formula
C40H50O
Exact Mass
Calculate m/z
546.386165
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
Euglena viridis (#3040)
Euglenida (#3035)
Diacetylenic carotenoids from euglena viridis,
Phytochemistry 27(5): 1447-1450, 1998

String Representations

InChiKey (Click to copy)
HHSVFCTVGDLNGW-HWKXDCSISA-N
InChi (Click to copy)
InChI=1S/C40H50O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-22,36,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,30-16+,31-17+,32-20+,33-21+/t36-/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#CC2=C(C)C=CCC2(C)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
162978209
Carotenoid ID
CA00363

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 647.67
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 10.53
Molar Refractivity 180.47

Admin

Created at
17th Nov 2021
Updated at
1st Dec 2021