Structure Database (LMSD)

Common Name
2-(4-Hydroxy-3-methylbut-2-enyl)-beta,beta-carotene
Systematic Name
2-(4-Hydroxy-3-methylbut-2-enyl)-β,β-carotene
Synonyms
LM ID
LMPR01080021
Formula
C45H64O
Exact Mass
Calculate m/z
620.495715
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
Micrococcus luteus (#1270)
Actinomycetes (#1760)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
SDTZNQHDTVPGJI-JDIZYMGJSA-N
InChi (Click to copy)
InChI=1S/C45H64O/c1-34(19-14-21-36(3)25-30-42-39(6)23-16-32-44(42,8)9)17-12-13-18-35(2)20-15-22-37(4)26-31-43-40(7)27-29-41(45(43,10)11)28-24-38(5)33-46/h12-15,17-22,24-26,30-31,41,46H,16,23,27-29,32-33H2,1-11H3/b13-12+,19-14+,20-15+,30-25+,31-26+,34-17+,35-18+,36-21+,37-22+,38-24+
SMILES (Click to copy)
C1(C/C=C(\C)/CO)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/C2=C(C)CCCC2(C)C)=C(C)CC1

Other Databases

PubChem CID
87443981
Carotenoid ID
CA00914

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 2
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 739.45
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 13.45
Molar Refractivity 206.21

Admin

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