Structure Database (LMSD)

Common Name
Aphanizophyll
Systematic Name
2'-(L-Rhamnosyloxy)-3',4'-didehydro-1',2'-dihydro-β,psi-carotene-3,4,1'-triol
Synonyms
  • 4-Hydroxymyxol
LM ID
LMPR01070549
Formula
C46H66O8
Exact Mass
Calculate m/z
746.47577
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
Microcystis aeruginosa (#1126)
Cyanophyceae (#3028117)
The carotenoids of blue-green algae,
Phytochemistry, 1971

String Representations

InChiKey (Click to copy)
HLVUXUXYJGWECZ-QGBWSVDESA-N
InChi (Click to copy)
InChI=1S/C46H66O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)40(48)38(47)29-45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-43(51)42(50)41(49)36(7)53-44/h12-28,36,38-44,47-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38?,39?,40?,41-,42+,43+,44+/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(O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)C(C)(O)C)=C(C)C(O)C1O

Other Databases

PubChem CID
162901925
Carotenoid ID
CA00213

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 2
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 818.28
Topological Polar Surface Area 141.91
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 10.08
Molar Refractivity 224.87

Admin

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