Structure Database (LMSD)

Common Name
Micromonol
Systematic Name
(3R,3'R,6'R)-7',8'-Dihydro-β,ε-carotene-3,3',19'-triol
Synonyms
LM ID
LMPR01070913
Formula
C40H58O3
Exact Mass
Calculate m/z
586.438596
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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
Mantoniella squamata (#13608)
Mamiellophyceae (#1035538)
Carotenoids from Further Prasinophytes,
Biochem Syst Ecol, 1995

String Representations

InChiKey (Click to copy)
DWXWYZRWDWRGBJ-NJTXIUSISA-N
InChi (Click to copy)
InChI=1S/C40H58O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-20,22,25,35-36,38,41-43H,21,23-24,26-28H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,29-14+,30-15+,31-17+,34-19-/t35-,36+,38+/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(\CO)/CC[C@H]2C(C)=C[C@H](O)CC2(C)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
21773678
Carotenoid ID
CA00610

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 675.81
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.46
Molar Refractivity 187.12

Admin

Created at
17th Nov 2021
Updated at
23rd Dec 2021