Structure Database (LMSD)

Common Name
3"-Hydroxy-2'-isopentylsaproxanthin
Systematic Name
(3R,2'S)-2'-(3-hydroxy-3-methylbutyl)-3',4'-didehydro-1',2'-dihydro-β,psi-carotene-3,1'-diol
Synonyms
LM ID
LMPR01080014
Formula
C45H66O3
Exact Mass
Calculate m/z
654.501195
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
Gillisia limnaea DSM 15749 (#865937)
Flavobacteriia (#117743)
Structure of a novel monocyclic carotenoid, 3″-hydroxy-2′-isopentenylsaproxanthin ((3R,2′S)-2′-(3-hydroxy-3-methylbutyl)-3′, 4′-didehydro-1′, 2′-dihydro-β, ψ-carotene-3, 1′-diol), from a flavobacterium Gillisia limnaea strain DSM 15749,
Biocat Agric Biotech, 2015

String Representations

InChiKey (Click to copy)
CKFPEEHRWANUKZ-CGHVZDKXSA-N
InChi (Click to copy)
InChI=1S/C45H66O3/c1-34(20-15-22-36(3)23-17-24-37(4)26-28-40(45(11,12)48)30-31-44(9,10)47)18-13-14-19-35(2)21-16-25-38(5)27-29-42-39(6)32-41(46)33-43(42,7)8/h13-29,40-41,46-48H,30-33H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,34-18+,35-19+,36-22+,37-24+,38-25+/t40-,41+/m0/s1
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/[C@@H](CCC(O)(C)C)C(C)(O)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
163057482
Carotenoid ID
CA00220

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 1
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 769.39
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 12.35
Molar Refractivity 212.20

Admin

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