Structure Database (LMSD)

Common Name
2'-Isopentylsaproxanthin
Systematic Name
2'-Isopentyl-3',4'-Didehydro-1',2'-dihydro-β,psi-carotene-3,1'-diol
Synonyms
LM ID
LMPR01080013
Formula
C45H64O2
Exact Mass
Calculate m/z
636.49063
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
Jejuia pallidilutea (#504487)
Flavobacteriia (#117743)
Identification of a novel carotenoid, 2'-isopentenylsaproxanthin, by Jejuia pallidilutea strain 11shimoA1 and its increased production under alkaline condition.,
Appl Microbiol Biotechnol, 2014
Pubmed ID: 24723292

String Representations

InChiKey (Click to copy)
ZNJFCHTZWZJRIK-INBUKFEZSA-N
InChi (Click to copy)
InChI=1S/C45H64O2/c1-34(2)26-29-41(45(11,12)47)30-27-38(6)24-17-23-37(5)22-15-20-35(3)18-13-14-19-36(4)21-16-25-39(7)28-31-43-40(8)32-42(46)33-44(43,9)10/h13-28,30-31,41-42,46-47H,29,32-33H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,30-27+,31-28+,35-18+,36-19+,37-22+,38-24+,39-25+/t41-,42+/m0/s1
SMILES (Click to copy)
C1[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=C/[C@H](C/C=C(\C)/C)C(C)(O)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
102137885
Carotenoid ID
CA00219

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 757.96
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 12.87
Molar Refractivity 210.21

Admin

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