Structure Database (LMSD)

Common Name
4-Hydroxymyxol
Systematic Name
(3R,2'S)-3',4'-Didehydro-1',2'-dihydro-β,psi-carotene-3,4,1',2'-tetrol
Synonyms
  • 4-OH-myxol
  • Aphanizophyll
LM ID
LMPR01070190
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
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
Aphanizomenon flos-aquae (#1176)
Cyanophyceae (#3028117)
The constitution of aphanizophyll,
Phytochemistry, 1971

String Representations

InChiKey (Click to copy)
BOVRCQYBOHNUIF-YRNCWOPMSA-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+
SMILES (Click to copy)
C1(=C(C)C(O)C(O)CC1(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(O)C(C)(C)O

Other Databases

LIPIDBANK ID
VCA1108
PubChem CID
16061296

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 1
Aromatic Rings 0
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

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Created at
-
Updated at
23rd Nov 2023