Structure Database (LMSD)

Common Name
Phleixanthophyll
Systematic Name
(2'S)-1'-(β-D-Glucopyranosyloxy)-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-2'-ol
Synonyms
  • Deoxymyxol 1'-glucoside
LM ID
LMPR01070225
Formula
C46H66O7
Exact Mass
Calculate m/z
730.480855
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycolicibacterium phlei (#1771)
Actinomycetes (#1760)
Bacterial Carotenoids. XIX. The Carotenoids of Mycobacterium phlei Strain Vera. 1. The Structures of the Minor Carotenoids.,
Acta Chem Scand, 1966

String Representations

InChiKey (Click to copy)
RSHFXVVRRRVVNQ-BMLPFIPESA-N
InChi (Click to copy)
InChI=1S/C46H66O7/c1-32(17-11-12-18-33(2)20-14-23-35(4)26-28-38-37(6)25-16-30-45(38,7)8)19-13-21-34(3)22-15-24-36(5)27-29-40(48)46(9,10)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-15,17-24,26-29,39-44,47-51H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,40+,41-,42+,43-,44+/m1/s1
SMILES (Click to copy)
C1(=C(C)CCCC1(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](O)C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)(C)C

Other Databases

LIPIDBANK ID
VCA1143
PubChem CID
16061315
Carotenoid ID
CA00211

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 2
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 809.49
Topological Polar Surface Area 121.68
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 10.83
Molar Refractivity 222.97

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Created at
-
Updated at
18th Jan 2022