Structure Database (LMSD)

Common Name
1'-Methoxy-3',4'-dehydro-gamma-carotene
Systematic Name
1'-Methoxy-3',4'-didehydro-β,psi-carotene
Synonyms
LM ID
LMPR01070522
Formula
C41H58O
Exact Mass
Calculate m/z
566.448765
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
Rhodomicrobium vannielii (#1069)
Alphaproteobacteria (#28211)
The carotenoids of Rhodomicrobium vannielii (rhodospirillaceae) and the effect of diphenylamine on the carotenoid composition,
Phytochemistry, 1975

String Representations

InChiKey (Click to copy)
ZFYHXIKAAWDVBG-UDAUEHHFSA-N
InChi (Click to copy)
InChI=1S/C41H58O/c1-33(21-14-23-35(3)24-15-25-36(4)27-17-32-41(9,10)42-11)19-12-13-20-34(2)22-16-26-37(5)29-30-39-38(6)28-18-31-40(39,7)8/h12-17,19-27,29-30H,18,28,31-32H2,1-11H3/b13-12+,21-14+,22-16+,24-15+,27-17+,30-29+,33-19+,34-20+,35-23+,36-25+,37-26+
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=C/C=C(\C)/C=C/CC(C)(OC)C)=C(C)CC1

Other Databases

PubChem CID
87443276
Carotenoid ID
CA00200

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 682.61
Topological Polar Surface Area 9.23
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 12.68
Molar Refractivity 190.17

Admin

Created at
17th Nov 2021
Updated at
17th Nov 2022