Structure Database (LMSD)

O
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

Main

Classification

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

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

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

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