Structure Database (LMSD)

Common Name
2-(4-Hydroxy-3-methylbut-2-enyl)-7,8,7',8'-tetrahydro-epsilon,psi-carotene
Systematic Name
2-(4-Hydroxy-3-methylbut-2-enyl)-7,8,7',8'-tetrahydro-ε,psi-carotene
Synonyms
LM ID
LMPR01080020
Formula
C45H68O
Exact Mass
Calculate m/z
624.527015
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Polyterpenes [PR0108]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unidentified (#32644)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
DWFSIGAGLBDXKW-HHYHVSHPSA-N
InChi (Click to copy)
InChI=1S/C45H68O/c1-35(2)18-14-21-38(5)24-16-26-39(6)25-15-22-36(3)19-12-13-20-37(4)23-17-27-40(7)29-33-44-42(9)30-32-43(45(44,10)11)31-28-41(8)34-46/h12-13,15,17-20,22-25,27-28,30,43-44,46H,14,16,21,26,29,31-34H2,1-11H3/b13-12+,22-15+,23-17+,36-19+,37-20+,38-24+,39-25+,40-27+,41-28+
SMILES (Click to copy)
C1(C/C=C(\C)/CO)C(C)(C)C(CC/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C)C(C)=CC1

Other Databases

PubChem CID
171118831
Carotenoid ID
CA00913

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 1
Aromatic Rings
Rotatable Bonds 18
Van der Waals Molecular Volume 754.45
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 13.92
Molar Refractivity 208.42

Admin

Created at
17th Nov 2021
Updated at
3rd Dec 2021