Structure Database (LMSD)

O O O
Common Name
P 500
Systematic Name
(13Z)-1,1'-Dimethoxy-1,2,1',2'-tetrahydro-psi,psi-caroten-20-al
Synonyms
LM ID
LMPR01070482
Formula
C42H62O3
Exact Mass
Calculate m/z
614.469895
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
PNTYNLHQUBJAGK-NWXDQPGOSA-N
InChi (Click to copy)
InChI=1S/C42H62O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-17,20-27,30-31,34H,18-19,28-29,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30+
SMILES (Click to copy)
C(/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(OC)C)=C(\C=O)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(OC)C

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Allochromatium warmingii (#61595)
Gammaproteobacteria (#1236)
Bacterial Carotenoids. XXIV. The Carotenoids of Thiorhodaceae 7. Cross-conjugated Carotenals.,
Acta Chemica Scandinavica, 1967

Other Databases

PubChem CID
171120912
Carotenoid ID
CA00177

Calculated Physicochemical Properties

Heavy Atoms 45
Rings
Aromatic Rings
Rotatable Bonds 21
Van der Waals Molecular Volume 729.85
Topological Polar Surface Area 35.53
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 12.39
Molar Refractivity 199.53

Admin

Created at
17th Nov 2021
Updated at
25th Nov 2021