Structure Database (LMSD)

Common Name
(3S,4S,2'S)-4-Hydroxymyxol
Systematic Name
(3S,4S,2'S)-3',4'-Didehydro-1',2'-dihydro-β,psi-carotene-3,4,1',2'-tetrol
Synonyms
LM ID
LMPR01070531
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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
Trichormus variabilis ATCC 29413 (#240292)
Cyanophyceae (#3028117)
Presence of free myxol and 4-hydroxymyxol and absence of myxol glycosides in Anabaena variabilis ATCC 29413, and proposal of a biosynthetic pathway of carotenoids.,
Plant Cell Physiol, 2006
Pubmed ID: 16338959

String Representations

InChiKey (Click to copy)
BOVRCQYBOHNUIF-WGYDBEQGSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-38,41-44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-,38+/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](O)C(C)(O)C)=C(C)[C@@H](O)[C@H]1O

Other Databases

PubChem CID
134721757
Carotenoid ID
CA01100

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 691.68
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 9.80
Molar Refractivity 191.09

Admin

Created at
17th Nov 2021
Updated at
26th Nov 2021