Structure Database (LMSD)

Common Name
1'-Hydroxy-4-keto-gamma-carotene glucoside hexadecanoate
Systematic Name
1'-[(6-O-Hexadecanoyl-β-D-glucopyranosyl)oxy]-1',2'-dihydro-β,psi-caroten-4-one
Synonyms
LM ID
LMPR01070584
Formula
C62H96O8
Exact Mass
Calculate m/z
968.71052
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
Rhodococcus sp. (in: high G+C Gram-positive bacteria) (#1831)
Actinomycetes (#1760)
Isolation of a novel carotenoid, OH-chlorobactene glucoside hexadecanoate, and related rare carotenoids from Rhodococcus sp. CIP and their antioxidative activities.,
Biosci Biotechnol Biochem, 2011
Pubmed ID: 22056433

String Representations

InChiKey (Click to copy)
DNFXHSRZMFFRBA-KPWCSVCNSA-N
InChi (Click to copy)
InChI=1S/C62H96O8/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-40-56(64)68-46-55-57(65)58(66)59(67)60(69-55)70-62(10,11)44-30-39-50(5)37-28-36-49(4)35-27-33-47(2)31-25-26-32-48(3)34-29-38-51(6)41-42-53-52(7)54(63)43-45-61(53,8)9/h25-29,31-38,41-42,55,57-60,65-67H,12-24,30,39-40,43-46H2,1-11H3/b26-25+,33-27+,34-29+,36-28+,42-41+,47-31+,48-32+,49-35+,50-37+,51-38+/t55-,57-,58+,59-,60+/m1/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)/CCCC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CCCCCCCCCCCCCCC)=O)O2)(C)C)=C(C)C(=O)C1

Other Databases

PubChem CID
101534475
Carotenoid ID
CA00278

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 2
Aromatic Rings
Rotatable Bonds 33
Van der Waals Molecular Volume 1092.44
Topological Polar Surface Area 124.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 17.01
Molar Refractivity 295.74

Admin

Created at
17th Nov 2021
Updated at
30th Nov 2021