Structure Database (LMSD)

Common Name
7,7'-Dihydro-beta-carotene
Systematic Name
7,8-Dihydro-8,7'-retro-β,β-carotene
Synonyms
LM ID
LMPR01070629
Formula
C40H58
Exact Mass
Calculate m/z
538.45385
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
unidentified (#32644)
Imported from Carotenoids DB http://carotenoiddb.jp/

String Representations

InChiKey (Click to copy)
PLSSRZDNOWBOPS-FNHDLQGLSA-N
InChi (Click to copy)
InChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-26H,15-16,23-24,27-30H2,1-10H3/b17-11+,18-12+,21-13+,22-14+,31-19+,32-20+,33-25+,34-26+
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)CCCC2(C)C)=C(C)CC1

Other Databases

PubChem CID
20055202
Carotenoid ID
CA00317

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 649.44
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 12.83
Molar Refractivity 181.49

Admin

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